(3S)-N-benzyl-3-[[(2S)-3-cyclopropyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide

C30H34N4O5 — CID 155515803

About (3S)-N-benzyl-3-[[(2S)-3-cyclopropyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide

(3S)-N-benzyl-3-[[(2S)-3-cyclopropyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide (PubChem CID 155515803) has the molecular formula C30H34N4O5 and a molecular weight of 530.63 g/mol. Its IUPAC name is (3S)-N-benzyl-3-[[(2S)-3-cyclopropyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide.

Molecular Properties

• Compound Name: (3S)-N-benzyl-3-[[(2S)-3-cyclopropyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide
• PubChem CID: 155515803
• Molecular Formula: C30H34N4O5
• Molecular Weight: 530.63 g/mol
• Exact Mass: 530.25
• IUPAC Name: (3S)-N-benzyl-3-[[(2S)-3-cyclopropyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide
• SMILES: O=C(/C=C/c1ccccc1)N[C@@H](CC1CC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NCc1ccccc1
• InChI: InChI=1S/C30H34N4O5/c35-26(14-13-20-7-3-1-4-8-20)33-25(17-21-11-12-21)29(38)34-24(18-23-15-16-31-28(23)37)27(36)30(39)32-19-22-9-5-2-6-10-22/h1-10,13-14,21,23-25H,11-12,15-19H2,(H,31,37)(H,32,39)(H,33,35)(H,34,38)/b14-13+/t23-,24-,25-/m0/s1
• InChIKey: HHTZOKXHIVFPOJ-OZVVNNKUSA-N
• XLogP: 1.88
• TPSA: 133.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.63
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-N-benzyl-3-[[(2S)-3-cyclopropyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide?

The IUPAC name of (3S)-N-benzyl-3-[[(2S)-3-cyclopropyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide (CID 155515803) is (3S)-N-benzyl-3-[[(2S)-3-cyclopropyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide.

What is the SMILES notation for (3S)-N-benzyl-3-[[(2S)-3-cyclopropyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide?

The canonical SMILES for (3S)-N-benzyl-3-[[(2S)-3-cyclopropyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide is O=C(/C=C/c1ccccc1)N[C@@H](CC1CC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NCc1ccccc1.

What is the InChIKey of (3S)-N-benzyl-3-[[(2S)-3-cyclopropyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide?

The InChIKey is HHTZOKXHIVFPOJ-OZVVNNKUSA-N. The full InChI is InChI=1S/C30H34N4O5/c35-26(14-13-20-7-3-1-4-8-20)33-25(17-21-11-12-21)29(38)34-24(18-23-15-16-31-28(23)37)27(36)30(39)32-19-22-9-5-2-6-10-22/h1-10,13-14,21,23-25H,11-12,15-19H2,(H,31,37)(H,32,39)(H,33,35)(H,34,38)/b14-13+/t23-,24-,25-/m0/s1.

What are the key properties of (3S)-N-benzyl-3-[[(2S)-3-cyclopropyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide?

(3S)-N-benzyl-3-[[(2S)-3-cyclopropyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide has a molecular weight of 530.63 g/mol, XLogP of 1.88, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-benzyl-3-[[(2S)-3-cyclopropyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide is sourced from PubChem (CID 155515803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).