(4R)-5-oxo-5-[[3-oxo-1-(4-phenylphenyl)-3-(2,2,2-trifluoroacetyl)oxypropyl]amino]-4-[4-(pyridin-2-ylamino)butanoylamino]pentanoic acid

C31H31F3N4O7 — CID 87664110

About (4R)-5-oxo-5-[[3-oxo-1-(4-phenylphenyl)-3-(2,2,2-trifluoroacetyl)oxypropyl]amino]-4-[4-(pyridin-2-ylamino)butanoylamino]pentanoic acid

(4R)-5-oxo-5-[[3-oxo-1-(4-phenylphenyl)-3-(2,2,2-trifluoroacetyl)oxypropyl]amino]-4-[4-(pyridin-2-ylamino)butanoylamino]pentanoic acid (PubChem CID 87664110) has the molecular formula C31H31F3N4O7 and a molecular weight of 628.60 g/mol. Its IUPAC name is (4R)-5-oxo-5-[[3-oxo-1-(4-phenylphenyl)-3-(2,2,2-trifluoroacetyl)oxypropyl]amino]-4-[4-(pyridin-2-ylamino)butanoylamino]pentanoic acid.

Molecular Properties

• Compound Name: (4R)-5-oxo-5-[[3-oxo-1-(4-phenylphenyl)-3-(2,2,2-trifluoroacetyl)oxypropyl]amino]-4-[4-(pyridin-2-ylamino)butanoylamino]pentanoic acid
• PubChem CID: 87664110
• Molecular Formula: C31H31F3N4O7
• Molecular Weight: 628.60 g/mol
• Exact Mass: 628.21
• IUPAC Name: (4R)-5-oxo-5-[[3-oxo-1-(4-phenylphenyl)-3-(2,2,2-trifluoroacetyl)oxypropyl]amino]-4-[4-(pyridin-2-ylamino)butanoylamino]pentanoic acid
• SMILES: O=C(O)CC[C@@H](NC(=O)CCCNc1ccccn1)C(=O)NC(CC(=O)OC(=O)C(F)(F)F)c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C31H31F3N4O7/c32-31(33,34)30(44)45-28(42)19-24(22-13-11-21(12-14-22)20-7-2-1-3-8-20)38-29(43)23(15-16-27(40)41)37-26(39)10-6-18-36-25-9-4-5-17-35-25/h1-5,7-9,11-14,17,23-24H,6,10,15-16,18-19H2,(H,35,36)(H,37,39)(H,38,43)(H,40,41)/t23-,24?/m1/s1
• InChIKey: MDUGFDREODCUFX-MIHMCVIASA-N
• XLogP: 4.17
• TPSA: 163.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.60
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-5-oxo-5-[[3-oxo-1-(4-phenylphenyl)-3-(2,2,2-trifluoroacetyl)oxypropyl]amino]-4-[4-(pyridin-2-ylamino)butanoylamino]pentanoic acid?

The IUPAC name of (4R)-5-oxo-5-[[3-oxo-1-(4-phenylphenyl)-3-(2,2,2-trifluoroacetyl)oxypropyl]amino]-4-[4-(pyridin-2-ylamino)butanoylamino]pentanoic acid (CID 87664110) is (4R)-5-oxo-5-[[3-oxo-1-(4-phenylphenyl)-3-(2,2,2-trifluoroacetyl)oxypropyl]amino]-4-[4-(pyridin-2-ylamino)butanoylamino]pentanoic acid.

What is the SMILES notation for (4R)-5-oxo-5-[[3-oxo-1-(4-phenylphenyl)-3-(2,2,2-trifluoroacetyl)oxypropyl]amino]-4-[4-(pyridin-2-ylamino)butanoylamino]pentanoic acid?

The canonical SMILES for (4R)-5-oxo-5-[[3-oxo-1-(4-phenylphenyl)-3-(2,2,2-trifluoroacetyl)oxypropyl]amino]-4-[4-(pyridin-2-ylamino)butanoylamino]pentanoic acid is O=C(O)CC[C@@H](NC(=O)CCCNc1ccccn1)C(=O)NC(CC(=O)OC(=O)C(F)(F)F)c1ccc(-c2ccccc2)cc1.

What is the InChIKey of (4R)-5-oxo-5-[[3-oxo-1-(4-phenylphenyl)-3-(2,2,2-trifluoroacetyl)oxypropyl]amino]-4-[4-(pyridin-2-ylamino)butanoylamino]pentanoic acid?

The InChIKey is MDUGFDREODCUFX-MIHMCVIASA-N. The full InChI is InChI=1S/C31H31F3N4O7/c32-31(33,34)30(44)45-28(42)19-24(22-13-11-21(12-14-22)20-7-2-1-3-8-20)38-29(43)23(15-16-27(40)41)37-26(39)10-6-18-36-25-9-4-5-17-35-25/h1-5,7-9,11-14,17,23-24H,6,10,15-16,18-19H2,(H,35,36)(H,37,39)(H,38,43)(H,40,41)/t23-,24?/m1/s1.

What are the key properties of (4R)-5-oxo-5-[[3-oxo-1-(4-phenylphenyl)-3-(2,2,2-trifluoroacetyl)oxypropyl]amino]-4-[4-(pyridin-2-ylamino)butanoylamino]pentanoic acid?

(4R)-5-oxo-5-[[3-oxo-1-(4-phenylphenyl)-3-(2,2,2-trifluoroacetyl)oxypropyl]amino]-4-[4-(pyridin-2-ylamino)butanoylamino]pentanoic acid has a molecular weight of 628.60 g/mol, XLogP of 4.17, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-5-oxo-5-[[3-oxo-1-(4-phenylphenyl)-3-(2,2,2-trifluoroacetyl)oxypropyl]amino]-4-[4-(pyridin-2-ylamino)butanoylamino]pentanoic acid is sourced from PubChem (CID 87664110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).