ethoxy-[(2R)-3-(4-ethoxycarbonylpiperazin-1-yl)-2-[[4-[(3R)-3-hydroxypyrrolidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-3-oxopropyl]phosphinic acid

C28H38N5O8P — CID 87211625

About ethoxy-[(2R)-3-(4-ethoxycarbonylpiperazin-1-yl)-2-[[4-[(3R)-3-hydroxypyrrolidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-3-oxopropyl]phosphinic acid

ethoxy-[(2R)-3-(4-ethoxycarbonylpiperazin-1-yl)-2-[[4-[(3R)-3-hydroxypyrrolidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-3-oxopropyl]phosphinic acid (PubChem CID 87211625) has the molecular formula C28H38N5O8P and a molecular weight of 603.61 g/mol. Its IUPAC name is ethoxy-[(2R)-3-(4-ethoxycarbonylpiperazin-1-yl)-2-[[4-[(3R)-3-hydroxypyrrolidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-3-oxopropyl]phosphinic acid.

Molecular Properties

• Compound Name: ethoxy-[(2R)-3-(4-ethoxycarbonylpiperazin-1-yl)-2-[[4-[(3R)-3-hydroxypyrrolidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-3-oxopropyl]phosphinic acid
• PubChem CID: 87211625
• Molecular Formula: C28H38N5O8P
• Molecular Weight: 603.61 g/mol
• Exact Mass: 603.25
• IUPAC Name: ethoxy-[(2R)-3-(4-ethoxycarbonylpiperazin-1-yl)-2-[[4-[(3R)-3-hydroxypyrrolidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-3-oxopropyl]phosphinic acid
• SMILES: CCOC(=O)N1CCN(C(=O)[C@H](CP(=O)(O)OCC)NC(=O)c2cc(N3CC[C@@H](O)C3)cc(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C28H38N5O8P/c1-3-40-28(37)32-14-12-31(13-15-32)27(36)25(19-42(38,39)41-4-2)30-26(35)24-17-21(33-11-10-22(34)18-33)16-23(29-24)20-8-6-5-7-9-20/h5-9,16-17,22,25,34H,3-4,10-15,18-19H2,1-2H3,(H,30,35)(H,38,39)/t22-,25+/m1/s1
• InChIKey: XTHADMRPKHVLNU-RDGATRHJSA-N
• XLogP: 1.94
• TPSA: 161.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.61
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethoxy-[(2R)-3-(4-ethoxycarbonylpiperazin-1-yl)-2-[[4-[(3R)-3-hydroxypyrrolidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-3-oxopropyl]phosphinic acid?

The IUPAC name of ethoxy-[(2R)-3-(4-ethoxycarbonylpiperazin-1-yl)-2-[[4-[(3R)-3-hydroxypyrrolidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-3-oxopropyl]phosphinic acid (CID 87211625) is ethoxy-[(2R)-3-(4-ethoxycarbonylpiperazin-1-yl)-2-[[4-[(3R)-3-hydroxypyrrolidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-3-oxopropyl]phosphinic acid.

What is the SMILES notation for ethoxy-[(2R)-3-(4-ethoxycarbonylpiperazin-1-yl)-2-[[4-[(3R)-3-hydroxypyrrolidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-3-oxopropyl]phosphinic acid?

The canonical SMILES for ethoxy-[(2R)-3-(4-ethoxycarbonylpiperazin-1-yl)-2-[[4-[(3R)-3-hydroxypyrrolidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-3-oxopropyl]phosphinic acid is CCOC(=O)N1CCN(C(=O)[C@H](CP(=O)(O)OCC)NC(=O)c2cc(N3CC[C@@H](O)C3)cc(-c3ccccc3)n2)CC1.

What is the InChIKey of ethoxy-[(2R)-3-(4-ethoxycarbonylpiperazin-1-yl)-2-[[4-[(3R)-3-hydroxypyrrolidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-3-oxopropyl]phosphinic acid?

The InChIKey is XTHADMRPKHVLNU-RDGATRHJSA-N. The full InChI is InChI=1S/C28H38N5O8P/c1-3-40-28(37)32-14-12-31(13-15-32)27(36)25(19-42(38,39)41-4-2)30-26(35)24-17-21(33-11-10-22(34)18-33)16-23(29-24)20-8-6-5-7-9-20/h5-9,16-17,22,25,34H,3-4,10-15,18-19H2,1-2H3,(H,30,35)(H,38,39)/t22-,25+/m1/s1.

What are the key properties of ethoxy-[(2R)-3-(4-ethoxycarbonylpiperazin-1-yl)-2-[[4-[(3R)-3-hydroxypyrrolidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-3-oxopropyl]phosphinic acid?

ethoxy-[(2R)-3-(4-ethoxycarbonylpiperazin-1-yl)-2-[[4-[(3R)-3-hydroxypyrrolidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-3-oxopropyl]phosphinic acid has a molecular weight of 603.61 g/mol, XLogP of 1.94, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethoxy-[(2R)-3-(4-ethoxycarbonylpiperazin-1-yl)-2-[[4-[(3R)-3-hydroxypyrrolidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-3-oxopropyl]phosphinic acid is sourced from PubChem (CID 87211625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).