[(3S)-4-(4-carboxyoxypiperazin-1-yl)-3-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-4-oxobutyl]-ethoxyphosphinic acid

C27H37N6O9P — CID 88541884

About [(3S)-4-(4-carboxyoxypiperazin-1-yl)-3-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-4-oxobutyl]-ethoxyphosphinic acid

[(3S)-4-(4-carboxyoxypiperazin-1-yl)-3-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-4-oxobutyl]-ethoxyphosphinic acid (PubChem CID 88541884) has the molecular formula C27H37N6O9P and a molecular weight of 620.60 g/mol. Its IUPAC name is [(3S)-4-(4-carboxyoxypiperazin-1-yl)-3-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-4-oxobutyl]-ethoxyphosphinic acid.

Molecular Properties

• Compound Name: [(3S)-4-(4-carboxyoxypiperazin-1-yl)-3-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-4-oxobutyl]-ethoxyphosphinic acid
• PubChem CID: 88541884
• Molecular Formula: C27H37N6O9P
• Molecular Weight: 620.60 g/mol
• Exact Mass: 620.24
• IUPAC Name: [(3S)-4-(4-carboxyoxypiperazin-1-yl)-3-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-4-oxobutyl]-ethoxyphosphinic acid
• SMILES: CCOP(=O)(O)CC[C@H](NC(=O)c1cc(N2CC[C@H](OC)C2)nc(-c2ccccc2)n1)C(=O)N1CCN(OC(=O)O)CC1
• InChI: InChI=1S/C27H37N6O9P/c1-3-41-43(38,39)16-10-21(26(35)31-12-14-33(15-13-31)42-27(36)37)29-25(34)22-17-23(32-11-9-20(18-32)40-2)30-24(28-22)19-7-5-4-6-8-19/h4-8,17,20-21H,3,9-16,18H2,1-2H3,(H,29,34)(H,36,37)(H,38,39)/t20-,21-/m0/s1
• InChIKey: HFOKDFXKDZABJW-SFTDATJTSA-N
• XLogP: 1.83
• TPSA: 183.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• 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 [(3S)-4-(4-carboxyoxypiperazin-1-yl)-3-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-4-oxobutyl]-ethoxyphosphinic acid?

The IUPAC name of [(3S)-4-(4-carboxyoxypiperazin-1-yl)-3-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-4-oxobutyl]-ethoxyphosphinic acid (CID 88541884) is [(3S)-4-(4-carboxyoxypiperazin-1-yl)-3-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-4-oxobutyl]-ethoxyphosphinic acid.

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

The canonical SMILES for [(3S)-4-(4-carboxyoxypiperazin-1-yl)-3-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-4-oxobutyl]-ethoxyphosphinic acid is CCOP(=O)(O)CC[C@H](NC(=O)c1cc(N2CC[C@H](OC)C2)nc(-c2ccccc2)n1)C(=O)N1CCN(OC(=O)O)CC1.

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

The InChIKey is HFOKDFXKDZABJW-SFTDATJTSA-N. The full InChI is InChI=1S/C27H37N6O9P/c1-3-41-43(38,39)16-10-21(26(35)31-12-14-33(15-13-31)42-27(36)37)29-25(34)22-17-23(32-11-9-20(18-32)40-2)30-24(28-22)19-7-5-4-6-8-19/h4-8,17,20-21H,3,9-16,18H2,1-2H3,(H,29,34)(H,36,37)(H,38,39)/t20-,21-/m0/s1.

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

[(3S)-4-(4-carboxyoxypiperazin-1-yl)-3-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-4-oxobutyl]-ethoxyphosphinic acid has a molecular weight of 620.60 g/mol, XLogP of 1.83, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-4-(4-carboxyoxypiperazin-1-yl)-3-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-4-oxobutyl]-ethoxyphosphinic acid is sourced from PubChem (CID 88541884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).