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129623-01-4 molecular structure
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(3S)-4-[(2S)-2-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-{[(2S)-1-[(5S)-7-[(1S)-1-{[(1S)-1-carbamoyl-2-(1H-indol-3-yl)ethyl]carbamoyl}-3-methylbutyl]-6-oxo-1,7-diazaspiro[4.4]nonan-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl}-2-phenylethyl]carbamoyl}pentyl]carbamoyl}-2-carbamoylethyl]carbamoyl}pyrrolidin-1-yl]-4-oxo-3-[(2S)-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}propanamido]butanoic acid

ChemBase ID: 133941
Molecular Formular: C69H91N15O16
Molecular Mass: 1386.55174
Monoisotopic Mass: 1385.67682191
SMILES and InChIs

SMILES:
C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)N1CCC[C@]21CCN(C2=O)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)N)NC(=O)[C@@H]1CCC(=O)N1
Canonical SMILES:
NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@]21CCN(C2=O)[C@H](C(=O)N[C@H](C(=O)N)Cc1c[nH]c2c1cccc2)CC(C)C)Cc1ccc(cc1)O)Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCC(=O)N1)C)CC(=O)O)CC(=O)N
InChI:
InChI=1S/C69H91N15O16/c1-38(2)31-54(65(97)77-48(58(72)90)34-42-37-73-45-16-8-7-15-44(42)45)83-30-26-69(68(83)100)25-12-29-84(69)67(99)51(33-41-19-21-43(85)22-20-41)81-62(94)49(32-40-13-5-4-6-14-40)78-61(93)46(17-9-10-27-70)76-63(95)50(35-55(71)86)79-64(96)53-18-11-28-82(53)66(98)52(36-57(88)89)80-59(91)39(3)74-60(92)47-23-24-56(87)75-47/h4-8,13-16,19-22,37-39,46-54,73,85H,9-12,17-18,23-36,70H2,1-3H3,(H2,71,86)(H2,72,90)(H,74,92)(H,75,87)(H,76,95)(H,77,97)(H,78,93)(H,79,96)(H,80,91)(H,81,94)(H,88,89)/t39-,46-,47-,48-,49-,50-,51-,52-,53-,54-,69-/m0/s1
InChIKey:
KWECNVXXONDEKG-JTCMYMKESA-N

Cite this record

CBID:133941 http://www.chembase.cn/molecule-133941.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S)-4-[(2S)-2-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-{[(2S)-1-[(5S)-7-[(1S)-1-{[(1S)-1-carbamoyl-2-(1H-indol-3-yl)ethyl]carbamoyl}-3-methylbutyl]-6-oxo-1,7-diazaspiro[4.4]nonan-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl}-2-phenylethyl]carbamoyl}pentyl]carbamoyl}-2-carbamoylethyl]carbamoyl}pyrrolidin-1-yl]-4-oxo-3-[(2S)-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}propanamido]butanoic acid
IUPAC Traditional name
(3S)-4-[(2S)-2-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-{[(2S)-1-[(5S)-7-[(1S)-1-{[(1S)-1-carbamoyl-2-(1H-indol-3-yl)ethyl]carbamoyl}-3-methylbutyl]-6-oxo-1,7-diazaspiro[4.4]nonan-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl}-2-phenylethyl]carbamoyl}pentyl]carbamoyl}-2-carbamoylethyl]carbamoyl}pyrrolidin-1-yl]-4-oxo-3-[(2S)-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}propanamido]butanoic acid
Synonyms
pGlu-Ala-Asp-Pro-Asn-Lys-Phe-Tyr-Pro(spiro-γ-lactam-Leu-Trp-NH2
GR 82334
CAS Number
129623-01-4
MDL Number
MFCD00214619
PubChem SID
162228218
PubChem CID
16130972

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
G115 external link Add to cart Please log in.
Data Source Data ID
PubChem 16130972 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6792154  H Acceptors 17 
H Donor 14  LogD (pH = 5.5) -4.8005843 
LogD (pH = 7.4) -4.7993464  Log P -4.7969575 
Molar Refractivity 357.8232 cm3 Polarizability 140.63887 Å3
Polar Surface Area 479.25 Å2 Rotatable Bonds 34 
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 ... TACR1(6869)mouse ... TACR1(21336)rat ... TACR1(24807) expand Show data source
Purity
≥95% expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - G115 external link
Amino Acid Sequence
Glp-Ala-Asp-Pro-Asn-Lys-Phe-Tyr-Pro(spiro-γ-lactam-Leu-Trp-NH2
Biochem/physiol Actions
Potent and specific reversible antagonist at the NK-1 tachykinin receptor.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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