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

C36H47N3O7 — CID 6614001

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

[(1S,2S)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]pent-4-enoylamino]-3-methoxy-1-phenylpropyl] (2R)-2-(2-oxo-2-pyrrolidin-1-ylethyl)pent-4-enoate (PubChem CID 6614001) has the molecular formula C36H47N3O7 and a molecular weight of 633.79 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] (2R)-2-(2-oxo-2-pyrrolidin-1-ylethyl)pent-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] (2R)-2-(2-oxo-2-pyrrolidin-1-ylethyl)pent-4-enoate
• PubChem CID: 6614001
• Molecular Formula: C36H47N3O7
• Molecular Weight: 633.79 g/mol
• Exact Mass: 633.34
• IUPAC Name: [(1S,2S)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]pent-4-enoylamino]-3-methoxy-1-phenylpropyl] (2R)-2-(2-oxo-2-pyrrolidin-1-ylethyl)pent-4-enoate
• SMILES: C=CCC(C(=O)N[C@@H](CO)Cc1ccccc1)C(=O)N[C@@H](COC)[C@@H](OC(=O)[C@H](CC=C)CC(=O)N1CCCC1)c1ccccc1
• InChI: InChI=1S/C36H47N3O7/c1-4-14-28(23-32(41)39-20-12-13-21-39)36(44)46-33(27-18-10-7-11-19-27)31(25-45-3)38-35(43)30(15-5-2)34(42)37-29(24-40)22-26-16-8-6-9-17-26/h4-11,16-19,28-31,33,40H,1-2,12-15,20-25H2,3H3,(H,37,42)(H,38,43)/t28-,29-,30?,31+,33+/m1/s1
• InChIKey: HFZGCNKAEWLKKQ-NSBFVSBFSA-N
• XLogP: 3.52
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.79
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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] (2R)-2-(2-oxo-2-pyrrolidin-1-ylethyl)pent-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] (2R)-2-(2-oxo-2-pyrrolidin-1-ylethyl)pent-4-enoate (CID 6614001) is [(1S,2S)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]pent-4-enoylamino]-3-methoxy-1-phenylpropyl] (2R)-2-(2-oxo-2-pyrrolidin-1-ylethyl)pent-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] (2R)-2-(2-oxo-2-pyrrolidin-1-ylethyl)pent-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] (2R)-2-(2-oxo-2-pyrrolidin-1-ylethyl)pent-4-enoate is C=CCC(C(=O)N[C@@H](CO)Cc1ccccc1)C(=O)N[C@@H](COC)[C@@H](OC(=O)[C@H](CC=C)CC(=O)N1CCCC1)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] (2R)-2-(2-oxo-2-pyrrolidin-1-ylethyl)pent-4-enoate?

The InChIKey is HFZGCNKAEWLKKQ-NSBFVSBFSA-N. The full InChI is InChI=1S/C36H47N3O7/c1-4-14-28(23-32(41)39-20-12-13-21-39)36(44)46-33(27-18-10-7-11-19-27)31(25-45-3)38-35(43)30(15-5-2)34(42)37-29(24-40)22-26-16-8-6-9-17-26/h4-11,16-19,28-31,33,40H,1-2,12-15,20-25H2,3H3,(H,37,42)(H,38,43)/t28-,29-,30?,31+,33+/m1/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] (2R)-2-(2-oxo-2-pyrrolidin-1-ylethyl)pent-4-enoate?

[(1S,2S)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]pent-4-enoylamino]-3-methoxy-1-phenylpropyl] (2R)-2-(2-oxo-2-pyrrolidin-1-ylethyl)pent-4-enoate has a molecular weight of 633.79 g/mol, XLogP of 3.52, 19 rotatable bonds, 3 hydrogen bond donors, and 7 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] (2R)-2-(2-oxo-2-pyrrolidin-1-ylethyl)pent-4-enoate is sourced from PubChem (CID 6614001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).