(2S)-2-{[(2S)-1-[(2S)-2-{[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]formamido}-4-carbamoylbutanoyl]pyrrolidin-2-yl]formamido}-4-carbamoylbutanoic acid

• ChemBase ID: 110239
• Molecular Formular: C29H41N7O9
• Molecular Mass: 631.67734
• Monoisotopic Mass: 631.29657593
• SMILES: C1C[C@H](N(C1)C(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(cc1)O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)O
• Canonical SMILES: NC(=O)CC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)CCC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(cc1)O)N
• InChI: InChI=1S/C29H41N7O9/c30-18(15-16-5-7-17(37)8-6-16)27(42)35-13-1-3-21(35)25(40)33-19(9-11-23(31)38)28(43)36-14-2-4-22(36)26(41)34-20(29(44)45)10-12-24(32)39/h5-8,18-22,37H,1-4,9-15,30H2,(H2,31,38)(H2,32,39)(H,33,40)(H,34,41)(H,44,45)/t18-,19-,20-,21-,22-/m0/s1
• InChIKey: HZWWPUTXBJEENE-YFNVTMOMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(2S)-1-[(2S)-2-{[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]formamido}-4-carbamoylbutanoyl]pyrrolidin-2-yl]formamido}-4-carbamoylbutanoic acid
• IUPAC Traditional name: (2S)-2-{[(2S)-1-[(2S)-2-{[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]formamido}-4-carbamoylbutanoyl]pyrrolidin-2-yl]formamido}-4-carbamoylbutanoic acid
• Synonyms: GLIADIN

Database IDs

• CAS Number: 9007-90-3
• EC Number: 232-707-7
• PubChem SID: 162095756
• PubChem CID: 195109

CALCULATED PROPERTIES

• Acid pKa: 3.4107041
• H Acceptors: 10
• H Donor: 7
• LogD (pH = 5.5): -5.4110403
• LogD (pH = 7.4): -5.565801
• Log P: -5.414334
• Molar Refractivity: 156.8902 cm^3
• Polarizability: 61.36924 Å^3
• Polar Surface Area: 268.55 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05214216

MP Biomedicals Rare Chemical collection