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94040-53-6 molecular structure
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(4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2R)-2-amino-3-sulfanylpropanamido]-4-carbamoylbutanamido]-3-carboxypropanamido]-3-hydroxypropanamido]-4-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-hydroxypropyl]carbamoyl}butyl]carbamoyl}-2-hydroxypropyl]carbamoyl}butanoic acid

ChemBase ID: 103589
Molecular Formular: C52H76N14O20S
Molecular Mass: 1249.30664
Monoisotopic Mass: 1248.5081019
SMILES and InChIs

SMILES:
CC(O)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C(C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
Canonical SMILES:
OC[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)O)Cc1ccc(cc1)O)Cc1ccccc1)C(O)C)CCCNC(=N)N)C(O)C)CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CS)N)CCC(=O)N)CC(=O)O
InChI:
InChI=1S/C52H76N14O20S/c1-24(68)40(66-45(79)32(15-17-38(72)73)59-48(82)36(22-67)64-47(81)34(21-39(74)75)61-43(77)31(14-16-37(54)71)58-42(76)29(53)23-87)49(83)60-30(9-6-18-57-52(55)56)44(78)65-41(25(2)69)50(84)62-33(19-26-7-4-3-5-8-26)46(80)63-35(51(85)86)20-27-10-12-28(70)13-11-27/h3-5,7-8,10-13,24-25,29-36,40-41,67-70,87H,6,9,14-23,53H2,1-2H3,(H2,54,71)(H,58,76)(H,59,82)(H,60,83)(H,61,77)(H,62,84)(H,63,80)(H,64,81)(H,65,78)(H,66,79)(H,72,73)(H,74,75)(H,85,86)(H4,55,56,57)/t24?,25?,29-,30-,31-,32-,33-,34-,35-,36-,40-,41-/m0/s1
InChIKey:
VZDYPQVEKZEDRG-YGWUNPTLSA-N

Cite this record

CBID:103589 http://www.chembase.cn/molecule-103589.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-[(2R)-2-amino-3-sulfanylpropanamido]-4-carbamoylbutanamido]-3-carboxypropanamido]-3-hydroxypropanamido]-4-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-hydroxypropyl]carbamoyl}butyl]carbamoyl}-2-hydroxypropyl]carbamoyl}butanoic acid
IUPAC Traditional name
(4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2R)-2-amino-3-sulfanylpropanamido]-4-carbamoylbutanamido]-3-carboxypropanamido]-3-hydroxypropanamido]-4-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-hydroxypropyl]carbamoyl}butyl]carbamoyl}-2-hydroxypropyl]carbamoyl}butanoic acid
Synonyms
Fibronectin Related Peptide
CYS-GLN-ASP-SER-GLU-THR-ARG-THR-PHE-TYR
CAS Number
94040-53-6
PubChem SID
162090406
PubChem CID
59475558

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02152332 external link Add to cart Please log in.
Data Source Data ID
PubChem 59475558 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.9038308  H Acceptors 24 
H Donor 22  LogD (pH = 5.5) -13.235509 
LogD (pH = 7.4) -14.987846  Log P -12.012515 
Molar Refractivity 311.452 cm3 Polarizability 117.952736 Å3
Polar Surface Area 585.73 Å2 Rotatable Bonds 39 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
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MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02152332 external link
Enhances the attachment and growth of anchorage dependent cells in vitro; may be useful in structure-activity studies.

REFERENCES

REFERENCES

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  • • Boucaut, J.C., et al., J. Embryol. Exp. Morphol., 89: 213 (1985).
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PATENTS

PATENTS

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