butyl 4-[(2S)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-(oxo-λ5-phosphanylidyne)pentanoyl]piperazine-1-carboxylate

C30H39N6O6P — CID 141235619

About butyl 4-[(2S)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-(oxo-λ5-phosphanylidyne)pentanoyl]piperazine-1-carboxylate

butyl 4-[(2S)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-(oxo-λ5-phosphanylidyne)pentanoyl]piperazine-1-carboxylate (PubChem CID 141235619) has the molecular formula C30H39N6O6P and a molecular weight of 610.65 g/mol. Its IUPAC name is butyl 4-[(2S)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-(oxo-λ5-phosphanylidyne)pentanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: butyl 4-[(2S)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-(oxo-λ5-phosphanylidyne)pentanoyl]piperazine-1-carboxylate
• PubChem CID: 141235619
• Molecular Formula: C30H39N6O6P
• Molecular Weight: 610.65 g/mol
• Exact Mass: 610.27
• IUPAC Name: butyl 4-[(2S)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-(oxo-λ5-phosphanylidyne)pentanoyl]piperazine-1-carboxylate
• SMILES: CCCCOC(=O)N1CCN(C(=O)[C@H](CCC#P=O)NC(=O)c2cc(N3CC[C@H](OC)C3)nc(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C30H39N6O6P/c1-3-4-18-42-30(39)35-16-14-34(15-17-35)29(38)24(11-8-19-43-40)32-28(37)25-20-26(36-13-12-23(21-36)41-2)33-27(31-25)22-9-6-5-7-10-22/h5-7,9-10,20,23-24H,3-4,8,11-18,21H2,1-2H3,(H,32,37)/t23-,24-/m0/s1
• InChIKey: YBUCOMYJGSMEOZ-ZEQRLZLVSA-N
• XLogP: 3.58
• TPSA: 134.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.65
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
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 butyl 4-[(2S)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-(oxo-λ5-phosphanylidyne)pentanoyl]piperazine-1-carboxylate?

The IUPAC name of butyl 4-[(2S)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-(oxo-λ5-phosphanylidyne)pentanoyl]piperazine-1-carboxylate (CID 141235619) is butyl 4-[(2S)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-(oxo-λ5-phosphanylidyne)pentanoyl]piperazine-1-carboxylate.

What is the SMILES notation for butyl 4-[(2S)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-(oxo-λ5-phosphanylidyne)pentanoyl]piperazine-1-carboxylate?

The canonical SMILES for butyl 4-[(2S)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-(oxo-λ5-phosphanylidyne)pentanoyl]piperazine-1-carboxylate is CCCCOC(=O)N1CCN(C(=O)[C@H](CCC#P=O)NC(=O)c2cc(N3CC[C@H](OC)C3)nc(-c3ccccc3)n2)CC1.

What is the InChIKey of butyl 4-[(2S)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-(oxo-λ5-phosphanylidyne)pentanoyl]piperazine-1-carboxylate?

The InChIKey is YBUCOMYJGSMEOZ-ZEQRLZLVSA-N. The full InChI is InChI=1S/C30H39N6O6P/c1-3-4-18-42-30(39)35-16-14-34(15-17-35)29(38)24(11-8-19-43-40)32-28(37)25-20-26(36-13-12-23(21-36)41-2)33-27(31-25)22-9-6-5-7-10-22/h5-7,9-10,20,23-24H,3-4,8,11-18,21H2,1-2H3,(H,32,37)/t23-,24-/m0/s1.

What are the key properties of butyl 4-[(2S)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-(oxo-λ5-phosphanylidyne)pentanoyl]piperazine-1-carboxylate?

butyl 4-[(2S)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-(oxo-λ5-phosphanylidyne)pentanoyl]piperazine-1-carboxylate has a molecular weight of 610.65 g/mol, XLogP of 3.58, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-[(2S)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-(oxo-λ5-phosphanylidyne)pentanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 141235619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).