[(2R)-3-[4-butoxycarbonyl-1-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]piperazin-1-ium-1-yl]-2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phosphonic acid

C40H60N6O12P+ — CID 91097506

About [(2R)-3-[4-butoxycarbonyl-1-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]piperazin-1-ium-1-yl]-2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phosphonic acid

[(2R)-3-[4-butoxycarbonyl-1-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]piperazin-1-ium-1-yl]-2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phosphonic acid (PubChem CID 91097506) has the molecular formula C40H60N6O12P+ and a molecular weight of 847.92 g/mol. Its IUPAC name is [(2R)-3-[4-butoxycarbonyl-1-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]piperazin-1-ium-1-yl]-2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phosphonic acid.

Molecular Properties

• Compound Name: [(2R)-3-[4-butoxycarbonyl-1-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]piperazin-1-ium-1-yl]-2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phosphonic acid
• PubChem CID: 91097506
• Molecular Formula: C40H60N6O12P+
• Molecular Weight: 847.92 g/mol
• Exact Mass: 847.40
• IUPAC Name: [(2R)-3-[4-butoxycarbonyl-1-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]piperazin-1-ium-1-yl]-2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phosphonic acid
• SMILES: CCCCOC(=O)N1CC[N+](C(=O)[C@H](CP(=O)(O)O)N(C(=O)c2cc(N3CC[C@H](OC)C3)nc(-c3ccccc3)n2)C(C(=O)OC)C(C)C)([C@H](C(=O)OC)C(C)C)CC1
• InChI: InChI=1S/C40H59N6O12P/c1-9-10-22-58-40(51)43-18-20-46(21-19-43,34(27(4)5)39(50)57-8)37(48)31(25-59(52,53)54)45(33(26(2)3)38(49)56-7)36(47)30-23-32(44-17-16-29(24-44)55-6)42-35(41-30)28-14-12-11-13-15-28/h11-15,23,26-27,29,31,33-34H,9-10,16-22,24-25H2,1-8H3,(H-,52,53,54)/p+1/t29-,31-,33?,34-/m0/s1
• InChIKey: GCEUHNRWLOSXOX-BHNLZLLVSA-O
• XLogP: 3.35
• TPSA: 215.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.92
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[4-butoxycarbonyl-1-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]piperazin-1-ium-1-yl]-2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phosphonic acid?

The IUPAC name of [(2R)-3-[4-butoxycarbonyl-1-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]piperazin-1-ium-1-yl]-2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phosphonic acid (CID 91097506) is [(2R)-3-[4-butoxycarbonyl-1-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]piperazin-1-ium-1-yl]-2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phosphonic acid.

What is the SMILES notation for [(2R)-3-[4-butoxycarbonyl-1-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]piperazin-1-ium-1-yl]-2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phosphonic acid?

The canonical SMILES for [(2R)-3-[4-butoxycarbonyl-1-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]piperazin-1-ium-1-yl]-2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phosphonic acid is CCCCOC(=O)N1CC[N+](C(=O)[C@H](CP(=O)(O)O)N(C(=O)c2cc(N3CC[C@H](OC)C3)nc(-c3ccccc3)n2)C(C(=O)OC)C(C)C)([C@H](C(=O)OC)C(C)C)CC1.

What is the InChIKey of [(2R)-3-[4-butoxycarbonyl-1-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]piperazin-1-ium-1-yl]-2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phosphonic acid?

The InChIKey is GCEUHNRWLOSXOX-BHNLZLLVSA-O. The full InChI is InChI=1S/C40H59N6O12P/c1-9-10-22-58-40(51)43-18-20-46(21-19-43,34(27(4)5)39(50)57-8)37(48)31(25-59(52,53)54)45(33(26(2)3)38(49)56-7)36(47)30-23-32(44-17-16-29(24-44)55-6)42-35(41-30)28-14-12-11-13-15-28/h11-15,23,26-27,29,31,33-34H,9-10,16-22,24-25H2,1-8H3,(H-,52,53,54)/p+1/t29-,31-,33?,34-/m0/s1.

What are the key properties of [(2R)-3-[4-butoxycarbonyl-1-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]piperazin-1-ium-1-yl]-2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phosphonic acid?

[(2R)-3-[4-butoxycarbonyl-1-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]piperazin-1-ium-1-yl]-2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phosphonic acid has a molecular weight of 847.92 g/mol, XLogP of 3.35, 17 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[4-butoxycarbonyl-1-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]piperazin-1-ium-1-yl]-2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phosphonic acid is sourced from PubChem (CID 91097506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).