2-O-benzyl 1-O-tert-butyl (2R,4R)-4-[4-[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoyl]oxypyrrolidine-1,2-dicarboxylate

C41H41ClN4O9 — CID 121246593

IUPAC2-O-benzyl 1-O-tert-butyl (2R,4R)-4-[4-[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoyl]oxypyrrolidine-1,2-dicarboxylate
SMILESCCC(C(=O)Nc1ccc(C(=O)O[C@@H]2C[C@H](C(=O)OCc3ccccc3)N(C(=O)OC(C)(C)C)C2)cc1)n1cc(OC)c(-c2cc(Cl)ccc2C#N)cc1=O
InChIInChI=1S/C41H41ClN4O9/c1-6-33(45-23-35(52-5)32(20-36(45)47)31-18-28(42)15-12-27(31)21-43)37(48)44-29-16-13-26(14-17-29)38(49)54-30-19-34(46(22-30)40(51)55-41(2,3)4)39(50)53-24-25-10-8-7-9-11-25/h7-18,20,23,30,33-34H,6,19,22,24H2,1-5H3,(H,44,48)/t30-,33?,34-/m1/s1
InChIKeyIWJXUJSHSPSSLB-DLTZGYIDSA-N
MW769.25 g/mol
LogP6.92
Rot. Bonds11

About 2-O-benzyl 1-O-tert-butyl (2R,4R)-4-[4-[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoyl]oxypyrrolidine-1,2-dicarboxylate

2-O-benzyl 1-O-tert-butyl (2R,4R)-4-[4-[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoyl]oxypyrrolidine-1,2-dicarboxylate (PubChem CID 121246593) has the molecular formula C41H41ClN4O9 and a molecular weight of 769.25 g/mol. Its IUPAC name is 2-O-benzyl 1-O-tert-butyl (2R,4R)-4-[4-[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoyl]oxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 1-O-tert-butyl (2R,4R)-4-[4-[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoyl]oxypyrrolidine-1,2-dicarboxylate
PubChem CID121246593
Molecular FormulaC41H41ClN4O9
Molecular Weight769.25 g/mol
Exact Mass768.26
IUPAC Name2-O-benzyl 1-O-tert-butyl (2R,4R)-4-[4-[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoyl]oxypyrrolidine-1,2-dicarboxylate
SMILESCCC(C(=O)Nc1ccc(C(=O)O[C@@H]2C[C@H](C(=O)OCc3ccccc3)N(C(=O)OC(C)(C)C)C2)cc1)n1cc(OC)c(-c2cc(Cl)ccc2C#N)cc1=O
InChIInChI=1S/C41H41ClN4O9/c1-6-33(45-23-35(52-5)32(20-36(45)47)31-18-28(42)15-12-27(31)21-43)37(48)44-29-16-13-26(14-17-29)38(49)54-30-19-34(46(22-30)40(51)55-41(2,3)4)39(50)53-24-25-10-8-7-9-11-25/h7-18,20,23,30,33-34H,6,19,22,24H2,1-5H3,(H,44,48)/t30-,33?,34-/m1/s1
InChIKeyIWJXUJSHSPSSLB-DLTZGYIDSA-N
XLogP6.92
TPSA166.26 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500769.25
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 2-O-benzyl 1-O-tert-butyl (2R,4R)-4-[4-[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoyl]oxypyrrolidine-1,2-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutan-2-yl] 4-[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoate
CID 137351977
(2S)-3-[4-[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoyl]oxy-2-(pyrrolidine-2-carbonylamino)propanoic acid
CID 121246116
tert-butyl 4-[2-[4-[5-chloro-2-(difluoromethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoate
CID 118877957
4-[[(2S)-2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-propan-2-yloxybutanoyl]amino]benzoic acid
CID 122550214
(2S)-2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-N-[4-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]butanamide
CID 137001959
tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(2,2-difluorocyclopropyl)-2-oxobutyl]benzoate
CID 148619956
1-O-tert-butyl 2-O-methyl (2S,4R)-4-benzoyloxypyrrolidine-1,2-dicarboxylate
CID 11772448
4-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(2-cyanophenyl)propanoyl]amino]benzoic acid;ethane
CID 142296022
4-[[2-[4-(5-chloro-2-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]benzoic acid
CID 155323174
tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-(oxolan-3-yl)butyl]benzoate
CID 158778319
tert-butyl 4-[[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-(trifluoromethoxy)pentyl]amino]benzoate
CID 150989114
tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-methyl-2-oxopentyl]benzoate
CID 147885399

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 1-O-tert-butyl (2R,4R)-4-[4-[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoyl]oxypyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-benzyl 1-O-tert-butyl (2R,4R)-4-[4-[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoyl]oxypyrrolidine-1,2-dicarboxylate (CID 121246593) is 2-O-benzyl 1-O-tert-butyl (2R,4R)-4-[4-[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoyl]oxypyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 1-O-tert-butyl (2R,4R)-4-[4-[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoyl]oxypyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-benzyl 1-O-tert-butyl (2R,4R)-4-[4-[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoyl]oxypyrrolidine-1,2-dicarboxylate is CCC(C(=O)Nc1ccc(C(=O)O[C@@H]2C[C@H](C(=O)OCc3ccccc3)N(C(=O)OC(C)(C)C)C2)cc1)n1cc(OC)c(-c2cc(Cl)ccc2C#N)cc1=O.
What is the InChIKey of 2-O-benzyl 1-O-tert-butyl (2R,4R)-4-[4-[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoyl]oxypyrrolidine-1,2-dicarboxylate?
The InChIKey is IWJXUJSHSPSSLB-DLTZGYIDSA-N. The full InChI is InChI=1S/C41H41ClN4O9/c1-6-33(45-23-35(52-5)32(20-36(45)47)31-18-28(42)15-12-27(31)21-43)37(48)44-29-16-13-26(14-17-29)38(49)54-30-19-34(46(22-30)40(51)55-41(2,3)4)39(50)53-24-25-10-8-7-9-11-25/h7-18,20,23,30,33-34H,6,19,22,24H2,1-5H3,(H,44,48)/t30-,33?,34-/m1/s1.
What are the key properties of 2-O-benzyl 1-O-tert-butyl (2R,4R)-4-[4-[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoyl]oxypyrrolidine-1,2-dicarboxylate?
2-O-benzyl 1-O-tert-butyl (2R,4R)-4-[4-[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoyl]oxypyrrolidine-1,2-dicarboxylate has a molecular weight of 769.25 g/mol, XLogP of 6.92, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 1-O-tert-butyl (2R,4R)-4-[4-[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoyl]oxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 121246593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).