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

C28H39N6O8P — CID 123617386

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

[(1R)-3-(4-butoxycarbonylpiperazin-1-yl)-1-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phosphonic acid (PubChem CID 123617386) has the molecular formula C28H39N6O8P and a molecular weight of 618.63 g/mol. Its IUPAC name is [(1R)-3-(4-butoxycarbonylpiperazin-1-yl)-1-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phosphonic acid.

Molecular Properties

• Compound Name: [(1R)-3-(4-butoxycarbonylpiperazin-1-yl)-1-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phosphonic acid
• PubChem CID: 123617386
• Molecular Formula: C28H39N6O8P
• Molecular Weight: 618.63 g/mol
• Exact Mass: 618.26
• IUPAC Name: [(1R)-3-(4-butoxycarbonylpiperazin-1-yl)-1-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phosphonic acid
• SMILES: CCCCOC(=O)N1CCN(C(=O)C[C@H](NC(=O)c2cc(N3CC[C@H](OC)C3)nc(-c3ccccc3)n2)P(=O)(O)O)CC1
• InChI: InChI=1S/C28H39N6O8P/c1-3-4-16-42-28(37)33-14-12-32(13-15-33)25(35)18-24(43(38,39)40)31-27(36)22-17-23(34-11-10-21(19-34)41-2)30-26(29-22)20-8-6-5-7-9-20/h5-9,17,21,24H,3-4,10-16,18-19H2,1-2H3,(H,31,36)(H2,38,39,40)/t21-,24+/m0/s1
• InChIKey: MBONPQMXTWJYHU-XUZZJYLKSA-N
• XLogP: 2.07
• TPSA: 174.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.63
LogP ≤ 5	2.07
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 [(1R)-3-(4-butoxycarbonylpiperazin-1-yl)-1-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phosphonic acid?

The IUPAC name of [(1R)-3-(4-butoxycarbonylpiperazin-1-yl)-1-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phosphonic acid (CID 123617386) is [(1R)-3-(4-butoxycarbonylpiperazin-1-yl)-1-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phosphonic acid.

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

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

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

The InChIKey is MBONPQMXTWJYHU-XUZZJYLKSA-N. The full InChI is InChI=1S/C28H39N6O8P/c1-3-4-16-42-28(37)33-14-12-32(13-15-33)25(35)18-24(43(38,39)40)31-27(36)22-17-23(34-11-10-21(19-34)41-2)30-26(29-22)20-8-6-5-7-9-20/h5-9,17,21,24H,3-4,10-16,18-19H2,1-2H3,(H,31,36)(H2,38,39,40)/t21-,24+/m0/s1.

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

[(1R)-3-(4-butoxycarbonylpiperazin-1-yl)-1-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phosphonic acid has a molecular weight of 618.63 g/mol, XLogP of 2.07, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-3-(4-butoxycarbonylpiperazin-1-yl)-1-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phosphonic acid is sourced from PubChem (CID 123617386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).