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

C43H65N6O12P — CID 87474119

IUPACbutyl 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
SMILESCCCCOC(=O)N1CCN(C(=O)[C@H](CCP(=O)(OC(C)OC(=O)C(C)(C)C)OC(C)OC(=O)C(C)(C)C)NC(=O)c2cc(N3CC[C@H](OC)C3)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C43H65N6O12P/c1-11-12-25-57-41(54)48-23-21-47(22-24-48)38(51)33(19-26-62(55,60-29(2)58-39(52)42(4,5)6)61-30(3)59-40(53)43(7,8)9)45-37(50)34-27-35(49-20-18-32(28-49)56-10)46-36(44-34)31-16-14-13-15-17-31/h13-17,27,29-30,32-33H,11-12,18-26,28H2,1-10H3,(H,45,50)/t29?,30?,32-,33-,62?/m0/s1
InChIKeyVTONNJKRXMKCRI-PYHCOOSZSA-N
MW889.00 g/mol
LogP6.03
Rot. Bonds18

About 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

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 (PubChem CID 87474119) has the molecular formula C43H65N6O12P and a molecular weight of 889.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebutyl 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
PubChem CID87474119
Molecular FormulaC43H65N6O12P
Molecular Weight889.00 g/mol
Exact Mass888.44
IUPAC Namebutyl 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
SMILESCCCCOC(=O)N1CCN(C(=O)[C@H](CCP(=O)(OC(C)OC(=O)C(C)(C)C)OC(C)OC(=O)C(C)(C)C)NC(=O)c2cc(N3CC[C@H](OC)C3)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C43H65N6O12P/c1-11-12-25-57-41(54)48-23-21-47(22-24-48)38(51)33(19-26-62(55,60-29(2)58-39(52)42(4,5)6)61-30(3)59-40(53)43(7,8)9)45-37(50)34-27-35(49-20-18-32(28-49)56-10)46-36(44-34)31-16-14-13-15-17-31/h13-17,27,29-30,32-33H,11-12,18-26,28H2,1-10H3,(H,45,50)/t29?,30?,32-,33-,62?/m0/s1
InChIKeyVTONNJKRXMKCRI-PYHCOOSZSA-N
XLogP6.03
TPSA205.33 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500889.00
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

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'}

Analyze 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 with MolForge

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Related Compounds

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
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-diethoxyphosphoryl-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]pyrimidine-4-carbonyl]amino]butanoyl]piperazine-1-carboxylate
CID 87456086
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
[3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-(3-methoxypyrrolidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]-phenylmethoxyphosphinic acid
CID 87474117
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
[(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
3-[6-[[(2S)-1-(4-butoxycarbonylpiperazin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-2-phenylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 66713030
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCOC(=O)N1CCN(C(=O)[C@H](CCP(=O)(OC(C)OC(=O)C(C)(C)C)OC(C)OC(=O)C(C)(C)C)NC(=O)c2cc(N3CC[C@H](OC)C3)nc(-c3ccccc3)n2)CC1.
What is the InChIKey of 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?
The InChIKey is VTONNJKRXMKCRI-PYHCOOSZSA-N. The full InChI is InChI=1S/C43H65N6O12P/c1-11-12-25-57-41(54)48-23-21-47(22-24-48)38(51)33(19-26-62(55,60-29(2)58-39(52)42(4,5)6)61-30(3)59-40(53)43(7,8)9)45-37(50)34-27-35(49-20-18-32(28-49)56-10)46-36(44-34)31-16-14-13-15-17-31/h13-17,27,29-30,32-33H,11-12,18-26,28H2,1-10H3,(H,45,50)/t29?,30?,32-,33-,62?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 889.00 g/mol, XLogP of 6.03, 18 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87474119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).