3-[2-(2-aminoacetamido)-3-phenylpropanamido]-3-[(1-{[2-carbamoyl-1-({[({[({1-[(carboxymethyl)carbamoyl]-2-methylpropyl}carbamoyl)methyl]carbamoyl}methyl)carbamoyl]methyl}carbamoyl)ethyl]carbamoyl}-3-methylbutyl)carbamoyl]propanoic acid

• ChemBase ID: 131469
• Molecular Formular: C38H57N11O14
• Molecular Mass: 891.92448
• Monoisotopic Mass: 891.40864556
• SMILES: CC(C)CC(C(=O)NC(CC(=O)N)C(=O)NCC(=O)NCC(=O)NCC(=O)NC(C(C)C)C(=O)NCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(Cc1ccccc1)NC(=O)CN
• Canonical SMILES: NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NCC(=O)NCC(=O)NC(C(=O)NCC(=O)O)C(C)C)CC(=O)N)CC(C)C)CC(=O)O)Cc1ccccc1
• InChI: InChI=1S/C38H57N11O14/c1-19(2)10-22(46-37(62)25(13-31(55)56)48-36(61)23(45-27(51)14-39)11-21-8-6-5-7-9-21)35(60)47-24(12-26(40)50)34(59)43-16-29(53)41-15-28(52)42-17-30(54)49-33(20(3)4)38(63)44-18-32(57)58/h5-9,19-20,22-25,33H,10-18,39H2,1-4H3,(H2,40,50)(H,41,53)(H,42,52)(H,43,59)(H,44,63)(H,45,51)(H,46,62)(H,47,60)(H,48,61)(H,49,54)(H,55,56)(H,57,58)
• InChIKey: NURUARRJQOZSIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2-aminoacetamido)-3-phenylpropanamido]-3-[(1-{[2-carbamoyl-1-({[({[({1-[(carboxymethyl)carbamoyl]-2-methylpropyl}carbamoyl)methyl]carbamoyl}methyl)carbamoyl]methyl}carbamoyl)ethyl]carbamoyl}-3-methylbutyl)carbamoyl]propanoic acid
• IUPAC Traditional name: 3-[2-(2-aminoacetamido)-3-phenylpropanamido]-3-({1-[(2-carbamoyl-1-{[({[({[1-(carboxymethylcarbamoyl)-2-methylpropyl]carbamoyl}methyl)carbamoyl]methyl}carbamoyl)methyl]carbamoyl}ethyl)carbamoyl]-3-methylbutyl}carbamoyl)propanoic acid
• Synonyms: Speract; Gly-Phe-Asp-Leu-Asn-Gly-Gly-Gly-Val-Gly

Database IDs

• CAS Number: 76901-59-2
• PubChem SID: 162225747
• PubChem CID: 21945652

CALCULATED PROPERTIES

• Acid pKa: 3.4169796
• H Acceptors: 15
• H Donor: 13
• LogD (pH = 5.5): -10.259534
• LogD (pH = 7.4): -12.056447
• Log P: -9.114657
• Molar Refractivity: 214.8856 cm^3
• Polarizability: 84.40056 Å^3
• Polar Surface Area: 405.61 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

DETAILS

Sigma Aldrich - G9773

Biochem/physiol Actions
Stimulates the respiration, motility, and cyclic nucleotide metabolism of sea urchin spermatozoa