(3S)-3-[[(2S)-2-[[(2S)-2-[amino(benzoyl)amino]-3,3-dimethylbutanoyl]amino]propanoyl]amino]-N-cyclohexyl-4-methyl-2-oxopentanamide

C28H43N5O5 — CID 118066516

About (3S)-3-[[(2S)-2-[[(2S)-2-[amino(benzoyl)amino]-3,3-dimethylbutanoyl]amino]propanoyl]amino]-N-cyclohexyl-4-methyl-2-oxopentanamide

(3S)-3-[[(2S)-2-[[(2S)-2-[amino(benzoyl)amino]-3,3-dimethylbutanoyl]amino]propanoyl]amino]-N-cyclohexyl-4-methyl-2-oxopentanamide (PubChem CID 118066516) has the molecular formula C28H43N5O5 and a molecular weight of 529.68 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(2S)-2-[amino(benzoyl)amino]-3,3-dimethylbutanoyl]amino]propanoyl]amino]-N-cyclohexyl-4-methyl-2-oxopentanamide.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-2-[[(2S)-2-[amino(benzoyl)amino]-3,3-dimethylbutanoyl]amino]propanoyl]amino]-N-cyclohexyl-4-methyl-2-oxopentanamide
• PubChem CID: 118066516
• Molecular Formula: C28H43N5O5
• Molecular Weight: 529.68 g/mol
• Exact Mass: 529.33
• IUPAC Name: (3S)-3-[[(2S)-2-[[(2S)-2-[amino(benzoyl)amino]-3,3-dimethylbutanoyl]amino]propanoyl]amino]-N-cyclohexyl-4-methyl-2-oxopentanamide
• SMILES: CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N(N)C(=O)c1ccccc1)C(C)(C)C)C(=O)C(=O)NC1CCCCC1
• InChI: InChI=1S/C28H43N5O5/c1-17(2)21(22(34)25(36)31-20-15-11-8-12-16-20)32-24(35)18(3)30-26(37)23(28(4,5)6)33(29)27(38)19-13-9-7-10-14-19/h7,9-10,13-14,17-18,20-21,23H,8,11-12,15-16,29H2,1-6H3,(H,30,37)(H,31,36)(H,32,35)/t18-,21-,23+/m0/s1
• InChIKey: PJPUFHMRBPGVSO-AVCGJXAMSA-N
• XLogP: 2.08
• TPSA: 150.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.68
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-[amino(benzoyl)amino]-3,3-dimethylbutanoyl]amino]propanoyl]amino]-N-cyclohexyl-4-methyl-2-oxopentanamide?

The IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-[amino(benzoyl)amino]-3,3-dimethylbutanoyl]amino]propanoyl]amino]-N-cyclohexyl-4-methyl-2-oxopentanamide (CID 118066516) is (3S)-3-[[(2S)-2-[[(2S)-2-[amino(benzoyl)amino]-3,3-dimethylbutanoyl]amino]propanoyl]amino]-N-cyclohexyl-4-methyl-2-oxopentanamide.

What is the SMILES notation for (3S)-3-[[(2S)-2-[[(2S)-2-[amino(benzoyl)amino]-3,3-dimethylbutanoyl]amino]propanoyl]amino]-N-cyclohexyl-4-methyl-2-oxopentanamide?

The canonical SMILES for (3S)-3-[[(2S)-2-[[(2S)-2-[amino(benzoyl)amino]-3,3-dimethylbutanoyl]amino]propanoyl]amino]-N-cyclohexyl-4-methyl-2-oxopentanamide is CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N(N)C(=O)c1ccccc1)C(C)(C)C)C(=O)C(=O)NC1CCCCC1.

What is the InChIKey of (3S)-3-[[(2S)-2-[[(2S)-2-[amino(benzoyl)amino]-3,3-dimethylbutanoyl]amino]propanoyl]amino]-N-cyclohexyl-4-methyl-2-oxopentanamide?

The InChIKey is PJPUFHMRBPGVSO-AVCGJXAMSA-N. The full InChI is InChI=1S/C28H43N5O5/c1-17(2)21(22(34)25(36)31-20-15-11-8-12-16-20)32-24(35)18(3)30-26(37)23(28(4,5)6)33(29)27(38)19-13-9-7-10-14-19/h7,9-10,13-14,17-18,20-21,23H,8,11-12,15-16,29H2,1-6H3,(H,30,37)(H,31,36)(H,32,35)/t18-,21-,23+/m0/s1.

What are the key properties of (3S)-3-[[(2S)-2-[[(2S)-2-[amino(benzoyl)amino]-3,3-dimethylbutanoyl]amino]propanoyl]amino]-N-cyclohexyl-4-methyl-2-oxopentanamide?

(3S)-3-[[(2S)-2-[[(2S)-2-[amino(benzoyl)amino]-3,3-dimethylbutanoyl]amino]propanoyl]amino]-N-cyclohexyl-4-methyl-2-oxopentanamide has a molecular weight of 529.68 g/mol, XLogP of 2.08, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2-[[(2S)-2-[amino(benzoyl)amino]-3,3-dimethylbutanoyl]amino]propanoyl]amino]-N-cyclohexyl-4-methyl-2-oxopentanamide is sourced from PubChem (CID 118066516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).