(3S)-3-[[(2S)-2-(3-amino-2-oxo-1-pyridinyl)-3-cyclohexylpropanoyl]amino]-N-benzyl-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide

C29H37N5O5 — CID 156825599

About (3S)-3-[[(2S)-2-(3-amino-2-oxo-1-pyridinyl)-3-cyclohexylpropanoyl]amino]-N-benzyl-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide

(3S)-3-[[(2S)-2-(3-amino-2-oxo-1-pyridinyl)-3-cyclohexylpropanoyl]amino]-N-benzyl-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide (PubChem CID 156825599) has the molecular formula C29H37N5O5 and a molecular weight of 535.65 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-(3-amino-2-oxo-1-pyridinyl)-3-cyclohexylpropanoyl]amino]-N-benzyl-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-2-(3-amino-2-oxo-1-pyridinyl)-3-cyclohexylpropanoyl]amino]-N-benzyl-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide
• PubChem CID: 156825599
• Molecular Formula: C29H37N5O5
• Molecular Weight: 535.65 g/mol
• Exact Mass: 535.28
• IUPAC Name: (3S)-3-[[(2S)-2-(3-amino-2-oxo-1-pyridinyl)-3-cyclohexylpropanoyl]amino]-N-benzyl-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide
• SMILES: Nc1cccn([C@@H](CC2CCCCC2)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)C(=O)NCc2ccccc2)c1=O
• InChI: InChI=1S/C29H37N5O5/c30-22-12-7-15-34(29(22)39)24(16-19-8-3-1-4-9-19)27(37)33-23(17-21-13-14-31-26(21)36)25(35)28(38)32-18-20-10-5-2-6-11-20/h2,5-7,10-12,15,19,21,23-24H,1,3-4,8-9,13-14,16-18,30H2,(H,31,36)(H,32,38)(H,33,37)/t21-,23-,24-/m0/s1
• InChIKey: AQHDOGWIZMUDMY-XWGVYQGASA-N
• XLogP: 1.84
• TPSA: 152.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.65
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-(3-amino-2-oxo-1-pyridinyl)-3-cyclohexylpropanoyl]amino]-N-benzyl-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide?

The IUPAC name of (3S)-3-[[(2S)-2-(3-amino-2-oxo-1-pyridinyl)-3-cyclohexylpropanoyl]amino]-N-benzyl-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide (CID 156825599) is (3S)-3-[[(2S)-2-(3-amino-2-oxo-1-pyridinyl)-3-cyclohexylpropanoyl]amino]-N-benzyl-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide.

What is the SMILES notation for (3S)-3-[[(2S)-2-(3-amino-2-oxo-1-pyridinyl)-3-cyclohexylpropanoyl]amino]-N-benzyl-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide?

The canonical SMILES for (3S)-3-[[(2S)-2-(3-amino-2-oxo-1-pyridinyl)-3-cyclohexylpropanoyl]amino]-N-benzyl-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide is Nc1cccn([C@@H](CC2CCCCC2)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)C(=O)NCc2ccccc2)c1=O.

What is the InChIKey of (3S)-3-[[(2S)-2-(3-amino-2-oxo-1-pyridinyl)-3-cyclohexylpropanoyl]amino]-N-benzyl-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide?

The InChIKey is AQHDOGWIZMUDMY-XWGVYQGASA-N. The full InChI is InChI=1S/C29H37N5O5/c30-22-12-7-15-34(29(22)39)24(16-19-8-3-1-4-9-19)27(37)33-23(17-21-13-14-31-26(21)36)25(35)28(38)32-18-20-10-5-2-6-11-20/h2,5-7,10-12,15,19,21,23-24H,1,3-4,8-9,13-14,16-18,30H2,(H,31,36)(H,32,38)(H,33,37)/t21-,23-,24-/m0/s1.

What are the key properties of (3S)-3-[[(2S)-2-(3-amino-2-oxo-1-pyridinyl)-3-cyclohexylpropanoyl]amino]-N-benzyl-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide?

(3S)-3-[[(2S)-2-(3-amino-2-oxo-1-pyridinyl)-3-cyclohexylpropanoyl]amino]-N-benzyl-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide has a molecular weight of 535.65 g/mol, XLogP of 1.84, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2-(3-amino-2-oxo-1-pyridinyl)-3-cyclohexylpropanoyl]amino]-N-benzyl-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide is sourced from PubChem (CID 156825599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).