butyl 4-[(2R)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)propanoyl]piperazine-1-carboxylate

C36H45N6O8P — CID 87416471

IUPACbutyl 4-[(2R)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)propanoyl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(C(=O)[C@H](CP2(=O)OCc3cccc(C)c3O2)NC(=O)c2cc(N3CC[C@H](OC)C3)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C36H45N6O8P/c1-4-5-20-48-36(45)41-18-16-40(17-19-41)35(44)30(24-51(46)49-23-27-13-9-10-25(2)32(27)50-51)38-34(43)29-21-31(42-15-14-28(22-42)47-3)39-33(37-29)26-11-7-6-8-12-26/h6-13,21,28,30H,4-5,14-20,22-24H2,1-3H3,(H,38,43)/t28-,30-,51?/m0/s1
InChIKeyKUANPMBUHXDBFU-XMRDPMTESA-N
MW720.76 g/mol
LogP4.66
Rot. Bonds11

About butyl 4-[(2R)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)propanoyl]piperazine-1-carboxylate

butyl 4-[(2R)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)propanoyl]piperazine-1-carboxylate (PubChem CID 87416471) has the molecular formula C36H45N6O8P and a molecular weight of 720.76 g/mol. Its IUPAC name is butyl 4-[(2R)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-[(2R)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)propanoyl]piperazine-1-carboxylate
PubChem CID87416471
Molecular FormulaC36H45N6O8P
Molecular Weight720.76 g/mol
Exact Mass720.30
IUPAC Namebutyl 4-[(2R)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)propanoyl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(C(=O)[C@H](CP2(=O)OCc3cccc(C)c3O2)NC(=O)c2cc(N3CC[C@H](OC)C3)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C36H45N6O8P/c1-4-5-20-48-36(45)41-18-16-40(17-19-41)35(44)30(24-51(46)49-23-27-13-9-10-25(2)32(27)50-51)38-34(43)29-21-31(42-15-14-28(22-42)47-3)39-33(37-29)26-11-7-6-8-12-26/h6-13,21,28,30H,4-5,14-20,22-24H2,1-3H3,(H,38,43)/t28-,30-,51?/m0/s1
InChIKeyKUANPMBUHXDBFU-XMRDPMTESA-N
XLogP4.66
TPSA152.73 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.76
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze butyl 4-[(2R)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)propanoyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of butyl 4-[(2R)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)propanoyl]piperazine-1-carboxylate?
The IUPAC name of butyl 4-[(2R)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)propanoyl]piperazine-1-carboxylate (CID 87416471) is butyl 4-[(2R)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for butyl 4-[(2R)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)propanoyl]piperazine-1-carboxylate?
The canonical SMILES for butyl 4-[(2R)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)propanoyl]piperazine-1-carboxylate is CCCCOC(=O)N1CCN(C(=O)[C@H](CP2(=O)OCc3cccc(C)c3O2)NC(=O)c2cc(N3CC[C@H](OC)C3)nc(-c3ccccc3)n2)CC1.
What is the InChIKey of butyl 4-[(2R)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)propanoyl]piperazine-1-carboxylate?
The InChIKey is KUANPMBUHXDBFU-XMRDPMTESA-N. The full InChI is InChI=1S/C36H45N6O8P/c1-4-5-20-48-36(45)41-18-16-40(17-19-41)35(44)30(24-51(46)49-23-27-13-9-10-25(2)32(27)50-51)38-34(43)29-21-31(42-15-14-28(22-42)47-3)39-33(37-29)26-11-7-6-8-12-26/h6-13,21,28,30H,4-5,14-20,22-24H2,1-3H3,(H,38,43)/t28-,30-,51?/m0/s1.
What are the key properties of butyl 4-[(2R)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)propanoyl]piperazine-1-carboxylate?
butyl 4-[(2R)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)propanoyl]piperazine-1-carboxylate has a molecular weight of 720.76 g/mol, XLogP of 4.66, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[(2R)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 87416471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).