ethyl (3S)-3-[[(2S)-2-[(6-chloro-2-pyridinyl)carbamoyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]propanoate

C32H36ClF2N3O4 — CID 178070200

About ethyl (3S)-3-[[(2S)-2-[(6-chloro-2-pyridinyl)carbamoyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]propanoate

ethyl (3S)-3-[[(2S)-2-[(6-chloro-2-pyridinyl)carbamoyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]propanoate (PubChem CID 178070200) has the molecular formula C32H36ClF2N3O4 and a molecular weight of 600.11 g/mol. Its IUPAC name is ethyl (3S)-3-[[(2S)-2-[(6-chloro-2-pyridinyl)carbamoyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]propanoate.

Molecular Properties

• Compound Name: ethyl (3S)-3-[[(2S)-2-[(6-chloro-2-pyridinyl)carbamoyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]propanoate
• PubChem CID: 178070200
• Molecular Formula: C32H36ClF2N3O4
• Molecular Weight: 600.11 g/mol
• Exact Mass: 599.24
• IUPAC Name: ethyl (3S)-3-[[(2S)-2-[(6-chloro-2-pyridinyl)carbamoyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]propanoate
• SMILES: CCOC(=O)C[C@H](NC(=O)[C@H](CC(C)C)C(=O)Nc1cccc(Cl)n1)c1cc(-c2c(C)cc(F)cc2C)cc(C)c1F
• InChI: InChI=1S/C32H36ClF2N3O4/c1-7-42-28(39)16-25(23-15-21(12-20(6)30(23)35)29-18(4)13-22(34)14-19(29)5)36-31(40)24(11-17(2)3)32(41)38-27-10-8-9-26(33)37-27/h8-10,12-15,17,24-25H,7,11,16H2,1-6H3,(H,36,40)(H,37,38,41)/t24-,25-/m0/s1
• InChIKey: YRAAUBJJZDGZKT-DQEYMECFSA-N
• XLogP: 7.02
• TPSA: 97.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.11
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[[(2S)-2-[(6-chloro-2-pyridinyl)carbamoyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]propanoate?

The IUPAC name of ethyl (3S)-3-[[(2S)-2-[(6-chloro-2-pyridinyl)carbamoyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]propanoate (CID 178070200) is ethyl (3S)-3-[[(2S)-2-[(6-chloro-2-pyridinyl)carbamoyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]propanoate.

What is the SMILES notation for ethyl (3S)-3-[[(2S)-2-[(6-chloro-2-pyridinyl)carbamoyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]propanoate?

The canonical SMILES for ethyl (3S)-3-[[(2S)-2-[(6-chloro-2-pyridinyl)carbamoyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]propanoate is CCOC(=O)C[C@H](NC(=O)[C@H](CC(C)C)C(=O)Nc1cccc(Cl)n1)c1cc(-c2c(C)cc(F)cc2C)cc(C)c1F.

What is the InChIKey of ethyl (3S)-3-[[(2S)-2-[(6-chloro-2-pyridinyl)carbamoyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]propanoate?

The InChIKey is YRAAUBJJZDGZKT-DQEYMECFSA-N. The full InChI is InChI=1S/C32H36ClF2N3O4/c1-7-42-28(39)16-25(23-15-21(12-20(6)30(23)35)29-18(4)13-22(34)14-19(29)5)36-31(40)24(11-17(2)3)32(41)38-27-10-8-9-26(33)37-27/h8-10,12-15,17,24-25H,7,11,16H2,1-6H3,(H,36,40)(H,37,38,41)/t24-,25-/m0/s1.

What are the key properties of ethyl (3S)-3-[[(2S)-2-[(6-chloro-2-pyridinyl)carbamoyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]propanoate?

ethyl (3S)-3-[[(2S)-2-[(6-chloro-2-pyridinyl)carbamoyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]propanoate has a molecular weight of 600.11 g/mol, XLogP of 7.02, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-3-[[(2S)-2-[(6-chloro-2-pyridinyl)carbamoyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]propanoate is sourced from PubChem (CID 178070200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).