ethyl (E,4R)-4-[[(2S)-2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-acetamidohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-hydroxypent-2-enoate

C34H50N6O9S — CID 57392453

About ethyl (E,4R)-4-[[(2S)-2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-acetamidohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-hydroxypent-2-enoate

ethyl (E,4R)-4-[[(2S)-2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-acetamidohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-hydroxypent-2-enoate (PubChem CID 57392453) has the molecular formula C34H50N6O9S and a molecular weight of 718.87 g/mol. Its IUPAC name is ethyl (E,4R)-4-[[(2S)-2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-acetamidohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-hydroxypent-2-enoate.

Molecular Properties

• Compound Name: ethyl (E,4R)-4-[[(2S)-2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-acetamidohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-hydroxypent-2-enoate
• PubChem CID: 57392453
• Molecular Formula: C34H50N6O9S
• Molecular Weight: 718.87 g/mol
• Exact Mass: 718.34
• IUPAC Name: ethyl (E,4R)-4-[[(2S)-2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-acetamidohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-hydroxypent-2-enoate
• SMILES: CCOC(=O)/C=C/[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NC(C)=O
• InChI: InChI=1S/C34H50N6O9S/c1-3-49-30(45)16-13-23(19-41)37-33(47)26(18-22-11-14-24(43)15-12-22)38-32(46)25(36-21(2)42)8-6-7-17-35-29(44)10-5-4-9-28-31-27(20-50-28)39-34(48)40-31/h11-16,23,25-28,31,41,43H,3-10,17-20H2,1-2H3,(H,35,44)(H,36,42)(H,37,47)(H,38,46)(H2,39,40,48)/b16-13+/t23-,25+,26+,27+,28+,31+/m1/s1
• InChIKey: ULWVIZQBZCPDJD-HWQRBYODSA-N
• XLogP: 0.53
• TPSA: 224.29 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.87
LogP ≤ 5	0.53
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4R)-4-[[(2S)-2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-acetamidohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-hydroxypent-2-enoate?

The IUPAC name of ethyl (E,4R)-4-[[(2S)-2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-acetamidohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-hydroxypent-2-enoate (CID 57392453) is ethyl (E,4R)-4-[[(2S)-2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-acetamidohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-hydroxypent-2-enoate.

What is the SMILES notation for ethyl (E,4R)-4-[[(2S)-2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-acetamidohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-hydroxypent-2-enoate?

The canonical SMILES for ethyl (E,4R)-4-[[(2S)-2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-acetamidohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-hydroxypent-2-enoate is CCOC(=O)/C=C/[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NC(C)=O.

What is the InChIKey of ethyl (E,4R)-4-[[(2S)-2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-acetamidohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-hydroxypent-2-enoate?

The InChIKey is ULWVIZQBZCPDJD-HWQRBYODSA-N. The full InChI is InChI=1S/C34H50N6O9S/c1-3-49-30(45)16-13-23(19-41)37-33(47)26(18-22-11-14-24(43)15-12-22)38-32(46)25(36-21(2)42)8-6-7-17-35-29(44)10-5-4-9-28-31-27(20-50-28)39-34(48)40-31/h11-16,23,25-28,31,41,43H,3-10,17-20H2,1-2H3,(H,35,44)(H,36,42)(H,37,47)(H,38,46)(H2,39,40,48)/b16-13+/t23-,25+,26+,27+,28+,31+/m1/s1.

What are the key properties of ethyl (E,4R)-4-[[(2S)-2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-acetamidohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-hydroxypent-2-enoate?

ethyl (E,4R)-4-[[(2S)-2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-acetamidohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-hydroxypent-2-enoate has a molecular weight of 718.87 g/mol, XLogP of 0.53, 21 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E,4R)-4-[[(2S)-2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-acetamidohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-hydroxypent-2-enoate is sourced from PubChem (CID 57392453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).