5-[4-[(2R)-2-[[4-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]-6-phenylpyridine-2-carbonyl]amino]-3-phosphonopropanoyl]piperazin-1-yl]pentanoic acid

C28H37N4O8P — CID 174615550

About 5-[4-[(2R)-2-[[4-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]-6-phenylpyridine-2-carbonyl]amino]-3-phosphonopropanoyl]piperazin-1-yl]pentanoic acid

5-[4-[(2R)-2-[[4-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]-6-phenylpyridine-2-carbonyl]amino]-3-phosphonopropanoyl]piperazin-1-yl]pentanoic acid (PubChem CID 174615550) has the molecular formula C28H37N4O8P and a molecular weight of 588.60 g/mol. Its IUPAC name is 5-[4-[(2R)-2-[[4-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]-6-phenylpyridine-2-carbonyl]amino]-3-phosphonopropanoyl]piperazin-1-yl]pentanoic acid.

Molecular Properties

• Compound Name: 5-[4-[(2R)-2-[[4-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]-6-phenylpyridine-2-carbonyl]amino]-3-phosphonopropanoyl]piperazin-1-yl]pentanoic acid
• PubChem CID: 174615550
• Molecular Formula: C28H37N4O8P
• Molecular Weight: 588.60 g/mol
• Exact Mass: 588.23
• IUPAC Name: 5-[4-[(2R)-2-[[4-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]-6-phenylpyridine-2-carbonyl]amino]-3-phosphonopropanoyl]piperazin-1-yl]pentanoic acid
• SMILES: O=C(O)CCCCN1CCN(C(=O)[C@H](CP(=O)(O)O)NC(=O)c2cc([C@H]3C[C@@H]3CO)cc(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C28H37N4O8P/c33-17-21-14-22(21)20-15-23(19-6-2-1-3-7-19)29-24(16-20)27(36)30-25(18-41(38,39)40)28(37)32-12-10-31(11-13-32)9-5-4-8-26(34)35/h1-3,6-7,15-16,21-22,25,33H,4-5,8-14,17-18H2,(H,30,36)(H,34,35)(H2,38,39,40)/t21-,22-,25+/m1/s1
• InChIKey: ZWVZNIYSLOCQPJ-RQTOMXEWSA-N
• XLogP: 1.52
• TPSA: 180.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.60
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2R)-2-[[4-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]-6-phenylpyridine-2-carbonyl]amino]-3-phosphonopropanoyl]piperazin-1-yl]pentanoic acid?

The IUPAC name of 5-[4-[(2R)-2-[[4-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]-6-phenylpyridine-2-carbonyl]amino]-3-phosphonopropanoyl]piperazin-1-yl]pentanoic acid (CID 174615550) is 5-[4-[(2R)-2-[[4-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]-6-phenylpyridine-2-carbonyl]amino]-3-phosphonopropanoyl]piperazin-1-yl]pentanoic acid.

What is the SMILES notation for 5-[4-[(2R)-2-[[4-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]-6-phenylpyridine-2-carbonyl]amino]-3-phosphonopropanoyl]piperazin-1-yl]pentanoic acid?

The canonical SMILES for 5-[4-[(2R)-2-[[4-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]-6-phenylpyridine-2-carbonyl]amino]-3-phosphonopropanoyl]piperazin-1-yl]pentanoic acid is O=C(O)CCCCN1CCN(C(=O)[C@H](CP(=O)(O)O)NC(=O)c2cc([C@H]3C[C@@H]3CO)cc(-c3ccccc3)n2)CC1.

What is the InChIKey of 5-[4-[(2R)-2-[[4-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]-6-phenylpyridine-2-carbonyl]amino]-3-phosphonopropanoyl]piperazin-1-yl]pentanoic acid?

The InChIKey is ZWVZNIYSLOCQPJ-RQTOMXEWSA-N. The full InChI is InChI=1S/C28H37N4O8P/c33-17-21-14-22(21)20-15-23(19-6-2-1-3-7-19)29-24(16-20)27(36)30-25(18-41(38,39)40)28(37)32-12-10-31(11-13-32)9-5-4-8-26(34)35/h1-3,6-7,15-16,21-22,25,33H,4-5,8-14,17-18H2,(H,30,36)(H,34,35)(H2,38,39,40)/t21-,22-,25+/m1/s1.

What are the key properties of 5-[4-[(2R)-2-[[4-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]-6-phenylpyridine-2-carbonyl]amino]-3-phosphonopropanoyl]piperazin-1-yl]pentanoic acid?

5-[4-[(2R)-2-[[4-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]-6-phenylpyridine-2-carbonyl]amino]-3-phosphonopropanoyl]piperazin-1-yl]pentanoic acid has a molecular weight of 588.60 g/mol, XLogP of 1.52, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(2R)-2-[[4-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]-6-phenylpyridine-2-carbonyl]amino]-3-phosphonopropanoyl]piperazin-1-yl]pentanoic acid is sourced from PubChem (CID 174615550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).