(2S)-N-[(2S)-1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-2,3-dimethylbutanamide

C28H38N4O4 — CID 170598416

About (2S)-N-[(2S)-1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-2,3-dimethylbutanamide

(2S)-N-[(2S)-1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-2,3-dimethylbutanamide (PubChem CID 170598416) has the molecular formula C28H38N4O4 and a molecular weight of 494.64 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-2,3-dimethylbutanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-2,3-dimethylbutanamide
• PubChem CID: 170598416
• Molecular Formula: C28H38N4O4
• Molecular Weight: 494.64 g/mol
• Exact Mass: 494.29
• IUPAC Name: (2S)-N-[(2S)-1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-2,3-dimethylbutanamide
• SMILES: CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](C)C(C)C
• InChI: InChI=1S/C28H38N4O4/c1-18(2)19(3)26(34)32-25(27(35)31-24(20(4)33)11-8-16-30-28(29)36)17-21-12-14-23(15-13-21)22-9-6-5-7-10-22/h5-7,9-10,12-15,18-19,24-25H,8,11,16-17H2,1-4H3,(H,31,35)(H,32,34)(H3,29,30,36)/t19-,24-,25-/m0/s1
• InChIKey: DUQIZMMZNMWVDH-LQGLAIQGSA-N
• XLogP: 3.20
• TPSA: 130.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.64
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-2,3-dimethylbutanamide?

The IUPAC name of (2S)-N-[(2S)-1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-2,3-dimethylbutanamide (CID 170598416) is (2S)-N-[(2S)-1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-2,3-dimethylbutanamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-2,3-dimethylbutanamide?

The canonical SMILES for (2S)-N-[(2S)-1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-2,3-dimethylbutanamide is CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](C)C(C)C.

What is the InChIKey of (2S)-N-[(2S)-1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-2,3-dimethylbutanamide?

The InChIKey is DUQIZMMZNMWVDH-LQGLAIQGSA-N. The full InChI is InChI=1S/C28H38N4O4/c1-18(2)19(3)26(34)32-25(27(35)31-24(20(4)33)11-8-16-30-28(29)36)17-21-12-14-23(15-13-21)22-9-6-5-7-10-22/h5-7,9-10,12-15,18-19,24-25H,8,11,16-17H2,1-4H3,(H,31,35)(H,32,34)(H3,29,30,36)/t19-,24-,25-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-2,3-dimethylbutanamide?

(2S)-N-[(2S)-1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-2,3-dimethylbutanamide has a molecular weight of 494.64 g/mol, XLogP of 3.20, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-2,3-dimethylbutanamide is sourced from PubChem (CID 170598416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).