ethyl (2E,4S)-4-[(2S)-4-methyl-2-[(2S)-3-methyl-2-[(2S)-2-[(5-methyl-1,2-oxazol-3-yl)formamido]propanamido]butanamido]pentanamido]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

• ChemBase ID: 4262
• Molecular Formular: C30H46N6O8
• Molecular Mass: 618.72164
• Monoisotopic Mass: 618.33771246
• SMILES: CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)c1noc(C)c1)C(C)C
• Canonical SMILES: CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)c1noc(c1)C)C)CC(C)C
• InChI: InChI=1S/C30H46N6O8/c1-8-43-24(37)10-9-21(15-20-11-12-31-27(20)39)33-28(40)22(13-16(2)3)34-30(42)25(17(4)5)35-26(38)19(7)32-29(41)23-14-18(6)44-36-23/h9-10,14,16-17,19-22,25H,8,11-13,15H2,1-7H3,(H,31,39)(H,32,41)(H,33,40)(H,34,42)(H,35,38)/b10-9+/t19-,20-,21+,22-,25-/m0/s1
• InChIKey: LIVSSCDUYUOZEL-GLXPMXKMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2E,4S)-4-[(2S)-4-methyl-2-[(2S)-3-methyl-2-[(2S)-2-[(5-methyl-1,2-oxazol-3-yl)formamido]propanamido]butanamido]pentanamido]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
• IUPAC Traditional name: ethyl (2E,4S)-4-[(2S)-4-methyl-2-[(2S)-3-methyl-2-[(2S)-2-[(5-methyl-1,2-oxazol-3-yl)formamido]propanamido]butanamido]pentanamido]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
• Synonyms: (E)-(S)-4-[(S)-4-METHYL-2-((S)-3-METHYL-2{(S)-2-[(5-METHYL-ISOXAZOLE-3- CARBONYL)-AMINO]-PROPIONYLAMINO}-BUTYRYLAMINO)-PENTANOYLAMINO]-5-((S)-2- OXO-PYRROLIDIN-3-YL)-PENT-2-ENOIC ACID ETHYL ESTER

Database IDs

• PubChem SID: 46505902; 160967694
• PubChem CID: 15959287

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.7078
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): 0.97260165
• LogD (pH = 7.4): 0.97258335
• Log P: 0.9726023
• Molar Refractivity: 161.5812 cm^3
• Polarizability: 61.766586 Å^3
• Polar Surface Area: 197.83 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 1.35
• LOG S: -3.92
• Solubility (Water): 7.44e-02 g/l

DETAILS

DrugBank - DB04710

Drug information: experimental