[(2R)-3-(4-carboxyoxy-3-methylpiperazin-1-yl)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]-ethoxyphosphinic acid

C27H37N6O9P — CID 88541810

About [(2R)-3-(4-carboxyoxy-3-methylpiperazin-1-yl)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]-ethoxyphosphinic acid

[(2R)-3-(4-carboxyoxy-3-methylpiperazin-1-yl)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]-ethoxyphosphinic acid (PubChem CID 88541810) has the molecular formula C27H37N6O9P and a molecular weight of 620.60 g/mol. Its IUPAC name is [(2R)-3-(4-carboxyoxy-3-methylpiperazin-1-yl)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]-ethoxyphosphinic acid.

Molecular Properties

• Compound Name: [(2R)-3-(4-carboxyoxy-3-methylpiperazin-1-yl)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]-ethoxyphosphinic acid
• PubChem CID: 88541810
• Molecular Formula: C27H37N6O9P
• Molecular Weight: 620.60 g/mol
• Exact Mass: 620.24
• IUPAC Name: [(2R)-3-(4-carboxyoxy-3-methylpiperazin-1-yl)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]-ethoxyphosphinic acid
• SMILES: CCOP(=O)(O)C[C@H](NC(=O)c1cc(N2CC[C@H](OC)C2)nc(-c2ccccc2)n1)C(=O)N1CCN(OC(=O)O)C(C)C1
• InChI: InChI=1S/C27H37N6O9P/c1-4-41-43(38,39)17-22(26(35)32-12-13-33(18(2)15-32)42-27(36)37)29-25(34)21-14-23(31-11-10-20(16-31)40-3)30-24(28-21)19-8-6-5-7-9-19/h5-9,14,18,20,22H,4,10-13,15-17H2,1-3H3,(H,29,34)(H,36,37)(H,38,39)/t18?,20-,22-/m0/s1
• InChIKey: SYWCUBXRMRMHLR-KAOUJKNGSA-N
• XLogP: 1.83
• TPSA: 183.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.60
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(4-carboxyoxy-3-methylpiperazin-1-yl)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]-ethoxyphosphinic acid?

The IUPAC name of [(2R)-3-(4-carboxyoxy-3-methylpiperazin-1-yl)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]-ethoxyphosphinic acid (CID 88541810) is [(2R)-3-(4-carboxyoxy-3-methylpiperazin-1-yl)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]-ethoxyphosphinic acid.

What is the SMILES notation for [(2R)-3-(4-carboxyoxy-3-methylpiperazin-1-yl)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]-ethoxyphosphinic acid?

The canonical SMILES for [(2R)-3-(4-carboxyoxy-3-methylpiperazin-1-yl)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]-ethoxyphosphinic acid is CCOP(=O)(O)C[C@H](NC(=O)c1cc(N2CC[C@H](OC)C2)nc(-c2ccccc2)n1)C(=O)N1CCN(OC(=O)O)C(C)C1.

What is the InChIKey of [(2R)-3-(4-carboxyoxy-3-methylpiperazin-1-yl)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]-ethoxyphosphinic acid?

The InChIKey is SYWCUBXRMRMHLR-KAOUJKNGSA-N. The full InChI is InChI=1S/C27H37N6O9P/c1-4-41-43(38,39)17-22(26(35)32-12-13-33(18(2)15-32)42-27(36)37)29-25(34)21-14-23(31-11-10-20(16-31)40-3)30-24(28-21)19-8-6-5-7-9-19/h5-9,14,18,20,22H,4,10-13,15-17H2,1-3H3,(H,29,34)(H,36,37)(H,38,39)/t18?,20-,22-/m0/s1.

What are the key properties of [(2R)-3-(4-carboxyoxy-3-methylpiperazin-1-yl)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]-ethoxyphosphinic acid?

[(2R)-3-(4-carboxyoxy-3-methylpiperazin-1-yl)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]-ethoxyphosphinic acid has a molecular weight of 620.60 g/mol, XLogP of 1.83, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-(4-carboxyoxy-3-methylpiperazin-1-yl)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]-ethoxyphosphinic acid is sourced from PubChem (CID 88541810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).