[(2S)-1-[2-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]pent-4-enoylamino]propan-2-yl] (2R)-2-(1,3-benzoxazol-2-ylmethyl)pent-4-enoate

C30H35N3O6 — CID 6614038

About [(2S)-1-[2-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]pent-4-enoylamino]propan-2-yl] (2R)-2-(1,3-benzoxazol-2-ylmethyl)pent-4-enoate

[(2S)-1-[2-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]pent-4-enoylamino]propan-2-yl] (2R)-2-(1,3-benzoxazol-2-ylmethyl)pent-4-enoate (PubChem CID 6614038) has the molecular formula C30H35N3O6 and a molecular weight of 533.63 g/mol. Its IUPAC name is [(2S)-1-[2-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]pent-4-enoylamino]propan-2-yl] (2R)-2-(1,3-benzoxazol-2-ylmethyl)pent-4-enoate.

Molecular Properties

• Compound Name: [(2S)-1-[2-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]pent-4-enoylamino]propan-2-yl] (2R)-2-(1,3-benzoxazol-2-ylmethyl)pent-4-enoate
• PubChem CID: 6614038
• Molecular Formula: C30H35N3O6
• Molecular Weight: 533.63 g/mol
• Exact Mass: 533.25
• IUPAC Name: [(2S)-1-[2-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]pent-4-enoylamino]propan-2-yl] (2R)-2-(1,3-benzoxazol-2-ylmethyl)pent-4-enoate
• SMILES: C=CCC(C(=O)NC[C@H](C)OC(=O)[C@H](CC=C)Cc1nc2ccccc2o1)C(=O)N[C@@H](CO)c1ccccc1
• InChI: InChI=1S/C30H35N3O6/c1-4-11-22(17-27-32-24-15-9-10-16-26(24)39-27)30(37)38-20(3)18-31-28(35)23(12-5-2)29(36)33-25(19-34)21-13-7-6-8-14-21/h4-10,13-16,20,22-23,25,34H,1-2,11-12,17-19H2,3H3,(H,31,35)(H,33,36)/t20-,22+,23?,25-/m0/s1
• InChIKey: SMTBMBUMWQUARA-LMZHWQDKSA-N
• XLogP: 3.65
• TPSA: 130.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.63
LogP ≤ 5	3.65
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 [(2S)-1-[2-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]pent-4-enoylamino]propan-2-yl] (2R)-2-(1,3-benzoxazol-2-ylmethyl)pent-4-enoate?

The IUPAC name of [(2S)-1-[2-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]pent-4-enoylamino]propan-2-yl] (2R)-2-(1,3-benzoxazol-2-ylmethyl)pent-4-enoate (CID 6614038) is [(2S)-1-[2-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]pent-4-enoylamino]propan-2-yl] (2R)-2-(1,3-benzoxazol-2-ylmethyl)pent-4-enoate.

What is the SMILES notation for [(2S)-1-[2-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]pent-4-enoylamino]propan-2-yl] (2R)-2-(1,3-benzoxazol-2-ylmethyl)pent-4-enoate?

The canonical SMILES for [(2S)-1-[2-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]pent-4-enoylamino]propan-2-yl] (2R)-2-(1,3-benzoxazol-2-ylmethyl)pent-4-enoate is C=CCC(C(=O)NC[C@H](C)OC(=O)[C@H](CC=C)Cc1nc2ccccc2o1)C(=O)N[C@@H](CO)c1ccccc1.

What is the InChIKey of [(2S)-1-[2-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]pent-4-enoylamino]propan-2-yl] (2R)-2-(1,3-benzoxazol-2-ylmethyl)pent-4-enoate?

The InChIKey is SMTBMBUMWQUARA-LMZHWQDKSA-N. The full InChI is InChI=1S/C30H35N3O6/c1-4-11-22(17-27-32-24-15-9-10-16-26(24)39-27)30(37)38-20(3)18-31-28(35)23(12-5-2)29(36)33-25(19-34)21-13-7-6-8-14-21/h4-10,13-16,20,22-23,25,34H,1-2,11-12,17-19H2,3H3,(H,31,35)(H,33,36)/t20-,22+,23?,25-/m0/s1.

What are the key properties of [(2S)-1-[2-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]pent-4-enoylamino]propan-2-yl] (2R)-2-(1,3-benzoxazol-2-ylmethyl)pent-4-enoate?

[(2S)-1-[2-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]pent-4-enoylamino]propan-2-yl] (2R)-2-(1,3-benzoxazol-2-ylmethyl)pent-4-enoate has a molecular weight of 533.63 g/mol, XLogP of 3.65, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[2-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]pent-4-enoylamino]propan-2-yl] (2R)-2-(1,3-benzoxazol-2-ylmethyl)pent-4-enoate is sourced from PubChem (CID 6614038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).