[(1S,2S)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]pent-4-enoylamino]-3-methoxy-1-phenylpropyl] (2S)-2-methylpent-4-enoate

C31H40N2O6 — CID 6613983

About [(1S,2S)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]pent-4-enoylamino]-3-methoxy-1-phenylpropyl] (2S)-2-methylpent-4-enoate

[(1S,2S)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]pent-4-enoylamino]-3-methoxy-1-phenylpropyl] (2S)-2-methylpent-4-enoate (PubChem CID 6613983) has the molecular formula C31H40N2O6 and a molecular weight of 536.67 g/mol. Its IUPAC name is [(1S,2S)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]pent-4-enoylamino]-3-methoxy-1-phenylpropyl] (2S)-2-methylpent-4-enoate.

Molecular Properties

• Compound Name: [(1S,2S)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]pent-4-enoylamino]-3-methoxy-1-phenylpropyl] (2S)-2-methylpent-4-enoate
• PubChem CID: 6613983
• Molecular Formula: C31H40N2O6
• Molecular Weight: 536.67 g/mol
• Exact Mass: 536.29
• IUPAC Name: [(1S,2S)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]pent-4-enoylamino]-3-methoxy-1-phenylpropyl] (2S)-2-methylpent-4-enoate
• SMILES: C=CCC(C(=O)N[C@@H](CO)Cc1ccccc1)C(=O)N[C@@H](COC)[C@@H](OC(=O)[C@@H](C)CC=C)c1ccccc1
• InChI: InChI=1S/C31H40N2O6/c1-5-13-22(3)31(37)39-28(24-17-11-8-12-18-24)27(21-38-4)33-30(36)26(14-6-2)29(35)32-25(20-34)19-23-15-9-7-10-16-23/h5-12,15-18,22,25-28,34H,1-2,13-14,19-21H2,3-4H3,(H,32,35)(H,33,36)/t22-,25+,26?,27-,28-/m0/s1
• InChIKey: UIRMMYVZFGIDDK-CEFCAKTASA-N
• XLogP: 3.53
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.67
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]pent-4-enoylamino]-3-methoxy-1-phenylpropyl] (2S)-2-methylpent-4-enoate?

The IUPAC name of [(1S,2S)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]pent-4-enoylamino]-3-methoxy-1-phenylpropyl] (2S)-2-methylpent-4-enoate (CID 6613983) is [(1S,2S)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]pent-4-enoylamino]-3-methoxy-1-phenylpropyl] (2S)-2-methylpent-4-enoate.

What is the SMILES notation for [(1S,2S)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]pent-4-enoylamino]-3-methoxy-1-phenylpropyl] (2S)-2-methylpent-4-enoate?

The canonical SMILES for [(1S,2S)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]pent-4-enoylamino]-3-methoxy-1-phenylpropyl] (2S)-2-methylpent-4-enoate is C=CCC(C(=O)N[C@@H](CO)Cc1ccccc1)C(=O)N[C@@H](COC)[C@@H](OC(=O)[C@@H](C)CC=C)c1ccccc1.

What is the InChIKey of [(1S,2S)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]pent-4-enoylamino]-3-methoxy-1-phenylpropyl] (2S)-2-methylpent-4-enoate?

The InChIKey is UIRMMYVZFGIDDK-CEFCAKTASA-N. The full InChI is InChI=1S/C31H40N2O6/c1-5-13-22(3)31(37)39-28(24-17-11-8-12-18-24)27(21-38-4)33-30(36)26(14-6-2)29(35)32-25(20-34)19-23-15-9-7-10-16-23/h5-12,15-18,22,25-28,34H,1-2,13-14,19-21H2,3-4H3,(H,32,35)(H,33,36)/t22-,25+,26?,27-,28-/m0/s1.

What are the key properties of [(1S,2S)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]pent-4-enoylamino]-3-methoxy-1-phenylpropyl] (2S)-2-methylpent-4-enoate?

[(1S,2S)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]pent-4-enoylamino]-3-methoxy-1-phenylpropyl] (2S)-2-methylpent-4-enoate has a molecular weight of 536.67 g/mol, XLogP of 3.53, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]pent-4-enoylamino]-3-methoxy-1-phenylpropyl] (2S)-2-methylpent-4-enoate is sourced from PubChem (CID 6613983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).