(3S)-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]-3-[[(2S)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-N-propan-2-ylbutanamide

C30H36N4O5 — CID 127031378

About (3S)-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]-3-[[(2S)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-N-propan-2-ylbutanamide

(3S)-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]-3-[[(2S)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-N-propan-2-ylbutanamide (PubChem CID 127031378) has the molecular formula C30H36N4O5 and a molecular weight of 532.64 g/mol. Its IUPAC name is (3S)-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]-3-[[(2S)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-N-propan-2-ylbutanamide.

Molecular Properties

• Compound Name: (3S)-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]-3-[[(2S)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-N-propan-2-ylbutanamide
• PubChem CID: 127031378
• Molecular Formula: C30H36N4O5
• Molecular Weight: 532.64 g/mol
• Exact Mass: 532.27
• IUPAC Name: (3S)-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]-3-[[(2S)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-N-propan-2-ylbutanamide
• SMILES: CC(C)NC(=O)C(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C30H36N4O5/c1-20(2)32-30(39)27(36)24(19-23-14-9-17-31-28(23)37)34-29(38)25(18-22-12-7-4-8-13-22)33-26(35)16-15-21-10-5-3-6-11-21/h3-8,10-13,15-16,20,23-25H,9,14,17-19H2,1-2H3,(H,31,37)(H,32,39)(H,33,35)(H,34,38)/b16-15+/t23-,24-,25-/m0/s1
• InChIKey: KKQDWGGWDSPZOI-DOAZHDKUSA-N
• XLogP: 1.92
• TPSA: 133.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.64
LogP ≤ 5	1.92
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)-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]-3-[[(2S)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-N-propan-2-ylbutanamide?

The IUPAC name of (3S)-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]-3-[[(2S)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-N-propan-2-ylbutanamide (CID 127031378) is (3S)-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]-3-[[(2S)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-N-propan-2-ylbutanamide.

What is the SMILES notation for (3S)-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]-3-[[(2S)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-N-propan-2-ylbutanamide?

The canonical SMILES for (3S)-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]-3-[[(2S)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-N-propan-2-ylbutanamide is CC(C)NC(=O)C(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/c1ccccc1.

What is the InChIKey of (3S)-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]-3-[[(2S)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-N-propan-2-ylbutanamide?

The InChIKey is KKQDWGGWDSPZOI-DOAZHDKUSA-N. The full InChI is InChI=1S/C30H36N4O5/c1-20(2)32-30(39)27(36)24(19-23-14-9-17-31-28(23)37)34-29(38)25(18-22-12-7-4-8-13-22)33-26(35)16-15-21-10-5-3-6-11-21/h3-8,10-13,15-16,20,23-25H,9,14,17-19H2,1-2H3,(H,31,37)(H,32,39)(H,33,35)(H,34,38)/b16-15+/t23-,24-,25-/m0/s1.

What are the key properties of (3S)-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]-3-[[(2S)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-N-propan-2-ylbutanamide?

(3S)-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]-3-[[(2S)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-N-propan-2-ylbutanamide has a molecular weight of 532.64 g/mol, XLogP of 1.92, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]-3-[[(2S)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 127031378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).