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

C29H41N6O8P — CID 59534135

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

[(3S)-4-(4-butoxycarbonylpiperazin-1-yl)-3-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-4-oxobutyl]phosphonic acid (PubChem CID 59534135) has the molecular formula C29H41N6O8P and a molecular weight of 632.66 g/mol. Its IUPAC name is [(3S)-4-(4-butoxycarbonylpiperazin-1-yl)-3-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-4-oxobutyl]phosphonic acid.

Molecular Properties

• Compound Name: [(3S)-4-(4-butoxycarbonylpiperazin-1-yl)-3-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-4-oxobutyl]phosphonic acid
• PubChem CID: 59534135
• Molecular Formula: C29H41N6O8P
• Molecular Weight: 632.66 g/mol
• Exact Mass: 632.27
• IUPAC Name: [(3S)-4-(4-butoxycarbonylpiperazin-1-yl)-3-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-4-oxobutyl]phosphonic acid
• SMILES: CCCCOC(=O)N1CCN(C(=O)[C@H](CCP(=O)(O)O)NC(=O)c2cc(N3CC[C@H](OC)C3)nc(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C29H41N6O8P/c1-3-4-17-43-29(38)34-15-13-33(14-16-34)28(37)23(11-18-44(39,40)41)31-27(36)24-19-25(35-12-10-22(20-35)42-2)32-26(30-24)21-8-6-5-7-9-21/h5-9,19,22-23H,3-4,10-18,20H2,1-2H3,(H,31,36)(H2,39,40,41)/t22-,23-/m0/s1
• InChIKey: CFEYHNMCRFLPRJ-GOTSBHOMSA-N
• XLogP: 2.12
• TPSA: 174.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.66
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 [(3S)-4-(4-butoxycarbonylpiperazin-1-yl)-3-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-4-oxobutyl]phosphonic acid?

The IUPAC name of [(3S)-4-(4-butoxycarbonylpiperazin-1-yl)-3-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-4-oxobutyl]phosphonic acid (CID 59534135) is [(3S)-4-(4-butoxycarbonylpiperazin-1-yl)-3-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-4-oxobutyl]phosphonic acid.

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

The canonical SMILES for [(3S)-4-(4-butoxycarbonylpiperazin-1-yl)-3-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-4-oxobutyl]phosphonic acid is CCCCOC(=O)N1CCN(C(=O)[C@H](CCP(=O)(O)O)NC(=O)c2cc(N3CC[C@H](OC)C3)nc(-c3ccccc3)n2)CC1.

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

The InChIKey is CFEYHNMCRFLPRJ-GOTSBHOMSA-N. The full InChI is InChI=1S/C29H41N6O8P/c1-3-4-17-43-29(38)34-15-13-33(14-16-34)28(37)23(11-18-44(39,40)41)31-27(36)24-19-25(35-12-10-22(20-35)42-2)32-26(30-24)21-8-6-5-7-9-21/h5-9,19,22-23H,3-4,10-18,20H2,1-2H3,(H,31,36)(H2,39,40,41)/t22-,23-/m0/s1.

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

[(3S)-4-(4-butoxycarbonylpiperazin-1-yl)-3-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-4-oxobutyl]phosphonic acid has a molecular weight of 632.66 g/mol, XLogP of 2.12, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-4-(4-butoxycarbonylpiperazin-1-yl)-3-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-4-oxobutyl]phosphonic acid is sourced from PubChem (CID 59534135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).