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

C38H57N8O10P — CID 42630008

IUPACbutyl 4-[(2R)-3-bis[(2-oxo-2-propan-2-yloxyethyl)amino]phosphoryl-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]propanoyl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(C(=O)[C@H](CP(=O)(NCC(=O)OC(C)C)NCC(=O)OC(C)C)NC(=O)c2cc(N3CC[C@H](OC)C3)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C38H57N8O10P/c1-7-8-20-54-38(51)45-18-16-44(17-19-45)37(50)31(25-57(52,39-22-33(47)55-26(2)3)40-23-34(48)56-27(4)5)42-36(49)30-21-32(46-15-14-29(24-46)53-6)43-35(41-30)28-12-10-9-11-13-28/h9-13,21,26-27,29,31H,7-8,14-20,22-25H2,1-6H3,(H,42,49)(H2,39,40,52)/t29-,31-/m0/s1
InChIKeyOMNYWCYOPMGFGB-SMCANUKXSA-N
MW816.89 g/mol
LogP2.82
Rot. Bonds19

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

butyl 4-[(2R)-3-bis[(2-oxo-2-propan-2-yloxyethyl)amino]phosphoryl-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]propanoyl]piperazine-1-carboxylate (PubChem CID 42630008) has the molecular formula C38H57N8O10P and a molecular weight of 816.89 g/mol. Its IUPAC name is butyl 4-[(2R)-3-bis[(2-oxo-2-propan-2-yloxyethyl)amino]phosphoryl-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-[(2R)-3-bis[(2-oxo-2-propan-2-yloxyethyl)amino]phosphoryl-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]propanoyl]piperazine-1-carboxylate
PubChem CID42630008
Molecular FormulaC38H57N8O10P
Molecular Weight816.89 g/mol
Exact Mass816.39
IUPAC Namebutyl 4-[(2R)-3-bis[(2-oxo-2-propan-2-yloxyethyl)amino]phosphoryl-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]propanoyl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(C(=O)[C@H](CP(=O)(NCC(=O)OC(C)C)NCC(=O)OC(C)C)NC(=O)c2cc(N3CC[C@H](OC)C3)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C38H57N8O10P/c1-7-8-20-54-38(51)45-18-16-44(17-19-45)37(50)31(25-57(52,39-22-33(47)55-26(2)3)40-23-34(48)56-27(4)5)42-36(49)30-21-32(46-15-14-29(24-46)53-6)43-35(41-30)28-12-10-9-11-13-28/h9-13,21,26-27,29,31H,7-8,14-20,22-25H2,1-6H3,(H,42,49)(H2,39,40,52)/t29-,31-/m0/s1
InChIKeyOMNYWCYOPMGFGB-SMCANUKXSA-N
XLogP2.82
TPSA210.93 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.89
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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'}

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

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Launch Full Analysis

Related Compounds

[3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-(3-methoxypyrrolidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]-phenylmethoxyphosphinic acid
CID 87474117
butyl 4-[(2R)-3-[bis(methoxycarbonyloxymethoxy)phosphoryl]-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]propanoyl]piperazine-1-carboxylate
CID 42630009
bis(propan-2-yloxycarbonyloxy)methoxy-[(2R)-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]-oxophosphanium
CID 90758632
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
butyl 4-[(2R)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-(oxo-λ5-phosphanylidyne)pentanoyl]piperazine-1-carboxylate
CID 141235651
butyl 4-[(2S)-4-[bis[1-(2,2-dimethylpropanoyloxy)ethoxy]phosphoryl]-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]butanoyl]piperazine-1-carboxylate
CID 87474119
[(1R)-3-(4-butoxycarbonylpiperazin-1-yl)-1-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phosphonic acid
CID 123617386
butyl 4-[2-(2-diethoxyphosphorylphenyl)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]acetyl]piperazine-1-carboxylate
CID 87472084
CID 87416103
CID 87416103
4-[(2R)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-phosphonopropanoyl]piperazine-1-carboxylic acid
CID 134366834
bis(ethoxycarbonyloxy)methoxy-[(2R)-3-(4-ethoxycarbonylpiperazin-1-yl)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]-oxophosphanium
CID 90713463
butyl 4-[(2S)-4-diethoxyphosphoryl-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]pyrimidine-4-carbonyl]amino]butanoyl]piperazine-1-carboxylate
CID 87456086

Frequently Asked Questions

What is the IUPAC name of butyl 4-[(2R)-3-bis[(2-oxo-2-propan-2-yloxyethyl)amino]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[(2-oxo-2-propan-2-yloxyethyl)amino]phosphoryl-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]propanoyl]piperazine-1-carboxylate (CID 42630008) is butyl 4-[(2R)-3-bis[(2-oxo-2-propan-2-yloxyethyl)amino]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[(2-oxo-2-propan-2-yloxyethyl)amino]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[(2-oxo-2-propan-2-yloxyethyl)amino]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)(NCC(=O)OC(C)C)NCC(=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[(2-oxo-2-propan-2-yloxyethyl)amino]phosphoryl-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]propanoyl]piperazine-1-carboxylate?
The InChIKey is OMNYWCYOPMGFGB-SMCANUKXSA-N. The full InChI is InChI=1S/C38H57N8O10P/c1-7-8-20-54-38(51)45-18-16-44(17-19-45)37(50)31(25-57(52,39-22-33(47)55-26(2)3)40-23-34(48)56-27(4)5)42-36(49)30-21-32(46-15-14-29(24-46)53-6)43-35(41-30)28-12-10-9-11-13-28/h9-13,21,26-27,29,31H,7-8,14-20,22-25H2,1-6H3,(H,42,49)(H2,39,40,52)/t29-,31-/m0/s1.
What are the key properties of butyl 4-[(2R)-3-bis[(2-oxo-2-propan-2-yloxyethyl)amino]phosphoryl-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]propanoyl]piperazine-1-carboxylate?
butyl 4-[(2R)-3-bis[(2-oxo-2-propan-2-yloxyethyl)amino]phosphoryl-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]propanoyl]piperazine-1-carboxylate has a molecular weight of 816.89 g/mol, XLogP of 2.82, 19 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[(2R)-3-bis[(2-oxo-2-propan-2-yloxyethyl)amino]phosphoryl-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 42630008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).