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

C29H40FN6O8P — CID 42630005

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

[(3S)-4-(4-butoxycarbonylpiperazin-1-yl)-3-[[2-(2-fluorophenyl)-6-[(3S)-3-methoxypyrrolidin-1-yl]pyrimidine-4-carbonyl]amino]-4-oxobutyl]phosphonic acid (PubChem CID 42630005) has the molecular formula C29H40FN6O8P and a molecular weight of 650.65 g/mol. Its IUPAC name is [(3S)-4-(4-butoxycarbonylpiperazin-1-yl)-3-[[2-(2-fluorophenyl)-6-[(3S)-3-methoxypyrrolidin-1-yl]pyrimidine-4-carbonyl]amino]-4-oxobutyl]phosphonic acid.

Molecular Properties

• Compound Name: [(3S)-4-(4-butoxycarbonylpiperazin-1-yl)-3-[[2-(2-fluorophenyl)-6-[(3S)-3-methoxypyrrolidin-1-yl]pyrimidine-4-carbonyl]amino]-4-oxobutyl]phosphonic acid
• PubChem CID: 42630005
• Molecular Formula: C29H40FN6O8P
• Molecular Weight: 650.65 g/mol
• Exact Mass: 650.26
• IUPAC Name: [(3S)-4-(4-butoxycarbonylpiperazin-1-yl)-3-[[2-(2-fluorophenyl)-6-[(3S)-3-methoxypyrrolidin-1-yl]pyrimidine-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(-c3ccccc3F)n2)CC1
• InChI: InChI=1S/C29H40FN6O8P/c1-3-4-16-44-29(39)35-14-12-34(13-15-35)28(38)23(10-17-45(40,41)42)32-27(37)24-18-25(36-11-9-20(19-36)43-2)33-26(31-24)21-7-5-6-8-22(21)30/h5-8,18,20,23H,3-4,9-17,19H2,1-2H3,(H,32,37)(H2,40,41,42)/t20-,23-/m0/s1
• InChIKey: PKAMBGIIZWSYPM-REWPJTCUSA-N
• XLogP: 2.25
• TPSA: 174.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.65
LogP ≤ 5	2.25
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-[[2-(2-fluorophenyl)-6-[(3S)-3-methoxypyrrolidin-1-yl]pyrimidine-4-carbonyl]amino]-4-oxobutyl]phosphonic acid?

The IUPAC name of [(3S)-4-(4-butoxycarbonylpiperazin-1-yl)-3-[[2-(2-fluorophenyl)-6-[(3S)-3-methoxypyrrolidin-1-yl]pyrimidine-4-carbonyl]amino]-4-oxobutyl]phosphonic acid (CID 42630005) is [(3S)-4-(4-butoxycarbonylpiperazin-1-yl)-3-[[2-(2-fluorophenyl)-6-[(3S)-3-methoxypyrrolidin-1-yl]pyrimidine-4-carbonyl]amino]-4-oxobutyl]phosphonic acid.

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

The canonical SMILES for [(3S)-4-(4-butoxycarbonylpiperazin-1-yl)-3-[[2-(2-fluorophenyl)-6-[(3S)-3-methoxypyrrolidin-1-yl]pyrimidine-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(-c3ccccc3F)n2)CC1.

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

The InChIKey is PKAMBGIIZWSYPM-REWPJTCUSA-N. The full InChI is InChI=1S/C29H40FN6O8P/c1-3-4-16-44-29(39)35-14-12-34(13-15-35)28(38)23(10-17-45(40,41)42)32-27(37)24-18-25(36-11-9-20(19-36)43-2)33-26(31-24)21-7-5-6-8-22(21)30/h5-8,18,20,23H,3-4,9-17,19H2,1-2H3,(H,32,37)(H2,40,41,42)/t20-,23-/m0/s1.

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

[(3S)-4-(4-butoxycarbonylpiperazin-1-yl)-3-[[2-(2-fluorophenyl)-6-[(3S)-3-methoxypyrrolidin-1-yl]pyrimidine-4-carbonyl]amino]-4-oxobutyl]phosphonic acid has a molecular weight of 650.65 g/mol, XLogP of 2.25, 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-[[2-(2-fluorophenyl)-6-[(3S)-3-methoxypyrrolidin-1-yl]pyrimidine-4-carbonyl]amino]-4-oxobutyl]phosphonic acid is sourced from PubChem (CID 42630005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).