butyl 4-[(2R)-3-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryl]-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]propanoyl]piperazine-1-carboxylate

C38H55N6O14P — CID 42630121

About butyl 4-[(2R)-3-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryl]-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]propanoyl]piperazine-1-carboxylate

butyl 4-[(2R)-3-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryl]-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]propanoyl]piperazine-1-carboxylate (PubChem CID 42630121) has the molecular formula C38H55N6O14P and a molecular weight of 850.86 g/mol. Its IUPAC name is butyl 4-[(2R)-3-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryl]-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]propanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: butyl 4-[(2R)-3-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryl]-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]propanoyl]piperazine-1-carboxylate
• PubChem CID: 42630121
• Molecular Formula: C38H55N6O14P
• Molecular Weight: 850.86 g/mol
• Exact Mass: 850.35
• IUPAC Name: butyl 4-[(2R)-3-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryl]-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]propanoyl]piperazine-1-carboxylate
• SMILES: CCCCOC(=O)N1CCN(C(=O)[C@H](CP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C)NC(=O)c2cc(N3CC[C@H](OC)C3)nc(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C38H55N6O14P/c1-7-8-20-52-36(47)43-18-16-42(17-19-43)35(46)31(23-59(50,55-24-53-37(48)57-26(2)3)56-25-54-38(49)58-27(4)5)40-34(45)30-21-32(44-15-14-29(22-44)51-6)41-33(39-30)28-12-10-9-11-13-28/h9-13,21,26-27,29,31H,7-8,14-20,22-25H2,1-6H3,(H,40,45)/t29-,31-/m0/s1
• InChIKey: ZDPYSJCPGHHDID-SMCANUKXSA-N
• XLogP: 4.81
• TPSA: 223.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.86
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butyl 4-[(2R)-3-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryl]-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]propanoyl]piperazine-1-carboxylate?

The IUPAC name of butyl 4-[(2R)-3-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryl]-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]propanoyl]piperazine-1-carboxylate (CID 42630121) is butyl 4-[(2R)-3-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryl]-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]propanoyl]piperazine-1-carboxylate.

What is the SMILES notation for butyl 4-[(2R)-3-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryl]-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]propanoyl]piperazine-1-carboxylate?

The canonical SMILES for butyl 4-[(2R)-3-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryl]-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]propanoyl]piperazine-1-carboxylate is CCCCOC(=O)N1CCN(C(=O)[C@H](CP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C)NC(=O)c2cc(N3CC[C@H](OC)C3)nc(-c3ccccc3)n2)CC1.

What is the InChIKey of butyl 4-[(2R)-3-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryl]-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]propanoyl]piperazine-1-carboxylate?

The InChIKey is ZDPYSJCPGHHDID-SMCANUKXSA-N. The full InChI is InChI=1S/C38H55N6O14P/c1-7-8-20-52-36(47)43-18-16-42(17-19-43)35(46)31(23-59(50,55-24-53-37(48)57-26(2)3)56-25-54-38(49)58-27(4)5)40-34(45)30-21-32(44-15-14-29(22-44)51-6)41-33(39-30)28-12-10-9-11-13-28/h9-13,21,26-27,29,31H,7-8,14-20,22-25H2,1-6H3,(H,40,45)/t29-,31-/m0/s1.

What are the key properties of butyl 4-[(2R)-3-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryl]-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]propanoyl]piperazine-1-carboxylate?

butyl 4-[(2R)-3-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryl]-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]propanoyl]piperazine-1-carboxylate has a molecular weight of 850.86 g/mol, XLogP of 4.81, 19 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-[(2R)-3-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryl]-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 42630121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).