N-[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-(naphthalen-1-ylmethyl)-5-phenoxypentanamide

C34H40N4O4 — CID 14600053

About N-[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-(naphthalen-1-ylmethyl)-5-phenoxypentanamide

N-[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-(naphthalen-1-ylmethyl)-5-phenoxypentanamide (PubChem CID 14600053) has the molecular formula C34H40N4O4 and a molecular weight of 568.72 g/mol. Its IUPAC name is N-[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-(naphthalen-1-ylmethyl)-5-phenoxypentanamide.

Molecular Properties

• Compound Name: N-[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-(naphthalen-1-ylmethyl)-5-phenoxypentanamide
• PubChem CID: 14600053
• Molecular Formula: C34H40N4O4
• Molecular Weight: 568.72 g/mol
• Exact Mass: 568.30
• IUPAC Name: N-[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-(naphthalen-1-ylmethyl)-5-phenoxypentanamide
• SMILES: CC(C)C[C@@H](C=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(CCCOc1ccccc1)Cc1cccc2ccccc12
• InChI: InChI=1S/C34H40N4O4/c1-24(2)18-29(22-39)37-34(41)32(20-28-21-35-23-36-28)38-33(40)27(13-9-17-42-30-14-4-3-5-15-30)19-26-12-8-11-25-10-6-7-16-31(25)26/h3-8,10-12,14-16,21-24,27,29,32H,9,13,17-20H2,1-2H3,(H,35,36)(H,37,41)(H,38,40)/t27?,29-,32-/m0/s1
• InChIKey: PDPZGKXCMHEXAH-GJXOXSOYSA-N
• XLogP: 5.04
• TPSA: 113.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.72
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-(naphthalen-1-ylmethyl)-5-phenoxypentanamide?

The IUPAC name of N-[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-(naphthalen-1-ylmethyl)-5-phenoxypentanamide (CID 14600053) is N-[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-(naphthalen-1-ylmethyl)-5-phenoxypentanamide.

What is the SMILES notation for N-[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-(naphthalen-1-ylmethyl)-5-phenoxypentanamide?

The canonical SMILES for N-[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-(naphthalen-1-ylmethyl)-5-phenoxypentanamide is CC(C)C[C@@H](C=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(CCCOc1ccccc1)Cc1cccc2ccccc12.

What is the InChIKey of N-[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-(naphthalen-1-ylmethyl)-5-phenoxypentanamide?

The InChIKey is PDPZGKXCMHEXAH-GJXOXSOYSA-N. The full InChI is InChI=1S/C34H40N4O4/c1-24(2)18-29(22-39)37-34(41)32(20-28-21-35-23-36-28)38-33(40)27(13-9-17-42-30-14-4-3-5-15-30)19-26-12-8-11-25-10-6-7-16-31(25)26/h3-8,10-12,14-16,21-24,27,29,32H,9,13,17-20H2,1-2H3,(H,35,36)(H,37,41)(H,38,40)/t27?,29-,32-/m0/s1.

What are the key properties of N-[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-(naphthalen-1-ylmethyl)-5-phenoxypentanamide?

N-[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-(naphthalen-1-ylmethyl)-5-phenoxypentanamide has a molecular weight of 568.72 g/mol, XLogP of 5.04, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-(naphthalen-1-ylmethyl)-5-phenoxypentanamide is sourced from PubChem (CID 14600053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).