3-[[(2R)-3-hydroxy-2-[4-(pyridin-2-ylamino)butanoylamino]propanoyl]amino]-3-(4-phenylphenyl)propanoic acid;2,2,2-trifluoroacetic acid

C29H31F3N4O7 — CID 69029549

About 3-[[(2R)-3-hydroxy-2-[4-(pyridin-2-ylamino)butanoylamino]propanoyl]amino]-3-(4-phenylphenyl)propanoic acid;2,2,2-trifluoroacetic acid

3-[[(2R)-3-hydroxy-2-[4-(pyridin-2-ylamino)butanoylamino]propanoyl]amino]-3-(4-phenylphenyl)propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 69029549) has the molecular formula C29H31F3N4O7 and a molecular weight of 604.58 g/mol. Its IUPAC name is 3-[[(2R)-3-hydroxy-2-[4-(pyridin-2-ylamino)butanoylamino]propanoyl]amino]-3-(4-phenylphenyl)propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[[(2R)-3-hydroxy-2-[4-(pyridin-2-ylamino)butanoylamino]propanoyl]amino]-3-(4-phenylphenyl)propanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 69029549
• Molecular Formula: C29H31F3N4O7
• Molecular Weight: 604.58 g/mol
• Exact Mass: 604.21
• IUPAC Name: 3-[[(2R)-3-hydroxy-2-[4-(pyridin-2-ylamino)butanoylamino]propanoyl]amino]-3-(4-phenylphenyl)propanoic acid;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C(O)CC(NC(=O)[C@@H](CO)NC(=O)CCCNc1ccccn1)c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C27H30N4O5.C2HF3O2/c32-18-23(30-25(33)10-6-16-29-24-9-4-5-15-28-24)27(36)31-22(17-26(34)35)21-13-11-20(12-14-21)19-7-2-1-3-8-19;3-2(4,5)1(6)7/h1-5,7-9,11-15,22-23,32H,6,10,16-18H2,(H,28,29)(H,30,33)(H,31,36)(H,34,35);(H,6,7)/t22?,23-;/m1./s1
• InChIKey: ATVJANJZSHQKNI-DBCZNGTMSA-N
• XLogP: 3.38
• TPSA: 177.95 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.58
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-3-hydroxy-2-[4-(pyridin-2-ylamino)butanoylamino]propanoyl]amino]-3-(4-phenylphenyl)propanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[[(2R)-3-hydroxy-2-[4-(pyridin-2-ylamino)butanoylamino]propanoyl]amino]-3-(4-phenylphenyl)propanoic acid;2,2,2-trifluoroacetic acid (CID 69029549) is 3-[[(2R)-3-hydroxy-2-[4-(pyridin-2-ylamino)butanoylamino]propanoyl]amino]-3-(4-phenylphenyl)propanoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[[(2R)-3-hydroxy-2-[4-(pyridin-2-ylamino)butanoylamino]propanoyl]amino]-3-(4-phenylphenyl)propanoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[[(2R)-3-hydroxy-2-[4-(pyridin-2-ylamino)butanoylamino]propanoyl]amino]-3-(4-phenylphenyl)propanoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)CC(NC(=O)[C@@H](CO)NC(=O)CCCNc1ccccn1)c1ccc(-c2ccccc2)cc1.

What is the InChIKey of 3-[[(2R)-3-hydroxy-2-[4-(pyridin-2-ylamino)butanoylamino]propanoyl]amino]-3-(4-phenylphenyl)propanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is ATVJANJZSHQKNI-DBCZNGTMSA-N. The full InChI is InChI=1S/C27H30N4O5.C2HF3O2/c32-18-23(30-25(33)10-6-16-29-24-9-4-5-15-28-24)27(36)31-22(17-26(34)35)21-13-11-20(12-14-21)19-7-2-1-3-8-19;3-2(4,5)1(6)7/h1-5,7-9,11-15,22-23,32H,6,10,16-18H2,(H,28,29)(H,30,33)(H,31,36)(H,34,35);(H,6,7)/t22?,23-;/m1./s1.

What are the key properties of 3-[[(2R)-3-hydroxy-2-[4-(pyridin-2-ylamino)butanoylamino]propanoyl]amino]-3-(4-phenylphenyl)propanoic acid;2,2,2-trifluoroacetic acid?

3-[[(2R)-3-hydroxy-2-[4-(pyridin-2-ylamino)butanoylamino]propanoyl]amino]-3-(4-phenylphenyl)propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 604.58 g/mol, XLogP of 3.38, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R)-3-hydroxy-2-[4-(pyridin-2-ylamino)butanoylamino]propanoyl]amino]-3-(4-phenylphenyl)propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69029549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).