(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: 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 94040-53-6
• PubChem SID: 162090406
• PubChem CID: 59475558

CALCULATED PROPERTIES

• 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 cm^3
• Polarizability: 117.952736 Å^3
• Polar Surface Area: 585.73 Å^2
• Rotatable Bonds: 39
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02152332

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

REFERENCES

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