(3S)-3-[(2R)-2-amino-3-sulfanylpropanamido]-4-[(2S)-2-[({[(1S)-1-{[(1S,2S)-1-[({[(1S)-1-{[(1S)-4-carbamimidamido-1-carbamoylbutyl]carbamoyl}-2-hydroxyethyl]carbamoyl}methyl)carbamoyl]-2-methylbutyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}methyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid

• ChemBase ID: 131385
• Molecular Formular: C40H63N13O13S
• Molecular Mass: 966.07252
• Monoisotopic Mass: 965.43890014
• SMILES: CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N)NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)N
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCCNC(=N)N)CO)NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CS)N)CC(=O)O)C
• InChI: InChI=1S/C40H63N13O13S/c1-3-20(2)32(38(65)47-17-30(57)49-27(18-54)36(63)50-24(33(42)60)6-4-12-45-40(43)44)52-35(62)25(14-21-8-10-22(55)11-9-21)48-29(56)16-46-37(64)28-7-5-13-53(28)39(66)26(15-31(58)59)51-34(61)23(41)19-67/h8-11,20,23-28,32,54-55,67H,3-7,12-19,41H2,1-2H3,(H2,42,60)(H,46,64)(H,47,65)(H,48,56)(H,49,57)(H,50,63)(H,51,61)(H,52,62)(H,58,59)(H4,43,44,45)/t20-,23-,24-,25-,26-,27-,28-,32-/m0/s1
• InChIKey: XJRPQJYLNDRHQD-JDIVNGTKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-[(2R)-2-amino-3-sulfanylpropanamido]-4-[(2S)-2-[({[(1S)-1-{[(1S,2S)-1-[({[(1S)-1-{[(1S)-4-carbamimidamido-1-carbamoylbutyl]carbamoyl}-2-hydroxyethyl]carbamoyl}methyl)carbamoyl]-2-methylbutyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}methyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
• IUPAC Traditional name: (3S)-3-[(2R)-2-amino-3-sulfanylpropanamido]-4-[(2S)-2-[({[(1S)-1-{[(1S,2S)-1-[({[(1S)-1-{[(1S)-4-carbamimidamido-1-carbamoylbutyl]carbamoyl}-2-hydroxyethyl]carbamoyl}methyl)carbamoyl]-2-methylbutyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}methyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
• Synonyms: Laminin Fragment 925-933 Amide; Cys-Asp-Pro-Gly-Tyr-Ile-Gly-Ser-Arg amide

Database IDs

• CAS Number: 110590-61-9
• PubChem SID: 162225663
• PubChem CID: 219027

CALCULATED PROPERTIES

• Acid pKa: 3.8321211
• H Acceptors: 17
• H Donor: 16
• LogD (pH = 5.5): -10.278799
• LogD (pH = 7.4): -8.5945
• Log P: -8.2419
• Molar Refractivity: 248.3277 cm^3
• Polarizability: 92.85975 Å^3
• Polar Surface Area: 432.78 Å^2
• Rotatable Bonds: 28
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Contains: 2-mercaptoethanol as stabilizer