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81156-93-6 molecular structure
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(4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-4-methylpentanamido]-3-methylpentanamido]-4-carboxybutanamido]-3-carboxypropanamido]propanamido]-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-[(carboxymethyl)carbamoyl]butyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}butanoic acid

ChemBase ID: 131126
Molecular Formular: C64H106N22O21
Molecular Mass: 1519.66124
Monoisotopic Mass: 1518.79028852
SMILES and InChIs

SMILES:
CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)N
Canonical SMILES:
CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)O)CCCNC(=N)N)C)C)Cc1ccc(cc1)O)CCC(=O)O)C)CC(=O)O)CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)N)CCCNC(=N)N)CC(C)C)C
InChI:
InChI=1S/C64H106N22O21/c1-8-31(4)49(86-60(106)42(26-30(2)3)83-55(101)39(14-11-25-74-64(70)71)81-53(99)37(65)12-9-23-72-62(66)67)61(107)82-41(20-22-46(90)91)57(103)85-44(28-47(92)93)59(105)78-34(7)52(98)80-40(19-21-45(88)89)56(102)84-43(27-35-15-17-36(87)18-16-35)58(104)77-32(5)50(96)76-33(6)51(97)79-38(13-10-24-73-63(68)69)54(100)75-29-48(94)95/h15-18,30-34,37-44,49,87H,8-14,19-29,65H2,1-7H3,(H,75,100)(H,76,96)(H,77,104)(H,78,105)(H,79,97)(H,80,98)(H,81,99)(H,82,107)(H,83,101)(H,84,102)(H,85,103)(H,86,106)(H,88,89)(H,90,91)(H,92,93)(H,94,95)(H4,66,67,72)(H4,68,69,73)(H4,70,71,74)/t31-,32-,33-,34-,37-,38-,39-,40-,41-,42-,43-,44-,49-/m0/s1
InChIKey:
KEOPTZKJOKJEIM-VDNREOAASA-N

Cite this record

CBID:131126 http://www.chembase.cn/molecule-131126.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-4-methylpentanamido]-3-methylpentanamido]-4-carboxybutanamido]-3-carboxypropanamido]propanamido]-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-[(carboxymethyl)carbamoyl]butyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}butanoic acid
IUPAC Traditional name
(4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-4-methylpentanamido]-3-methylpentanamido]-4-carboxybutanamido]-3-carboxypropanamido]propanamido]-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-(carboxymethylcarbamoyl)butyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}butanoic acid
Synonyms
Arg-Arg-Leu-Ile-Glu-Asp-Ala-Glu-Tyr-Ala-Ala-Arg-Gly
CAS Number
81156-93-6
MDL Number
MFCD00076721
PubChem SID
24891234
162225404
PubChem CID
25078115

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
A7433 external link Add to cart Please log in.
Data Source Data ID
PubChem 25078115 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.890651  H Acceptors 31 
H Donor 27  LogD (pH = 5.5) -14.921513 
LogD (pH = 7.4) -15.056765  Log P -14.9157505 
Molar Refractivity 405.3359 cm3 Polarizability 145.60936 Å3
Polar Surface Area 730.35 Å2 Rotatable Bonds 51 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Gene Information
human ... ALK(238), BLK(640)mouse ... ALK(11682), BLK(12143)rat ... ALK(266802), BLK(364403) expand Show data source
Purity
≥97% (HPLC) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - A7433 external link
Biochem/physiol Actions
Substrate for protein tyrosine kinase.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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