1-[2-[[4-amino-3-methoxy-5-[(1-methylcyclopropyl)iminomethyl]benzoyl]-methylamino]acetyl]-5-cyano-N-phenylpyrrolidine-3-carboxamide;2-methylpropane

C32H42N6O4 — CID 163373290

IUPAC1-[2-[[4-amino-3-methoxy-5-[(1-methylcyclopropyl)iminomethyl]benzoyl]-methylamino]acetyl]-5-cyano-N-phenylpyrrolidine-3-carboxamide;2-methylpropane
SMILESCC(C)C.COc1cc(C(=O)N(C)CC(=O)N2CC(C(=O)Nc3ccccc3)CC2C#N)cc(/C=N/C2(C)CC2)c1N
InChIInChI=1S/C28H32N6O4.C4H10/c1-28(9-10-28)31-15-19-11-18(13-23(38-3)25(19)30)27(37)33(2)17-24(35)34-16-20(12-22(34)14-29)26(36)32-21-7-5-4-6-8-21;1-4(2)3/h4-8,11,13,15,20,22H,9-10,12,16-17,30H2,1-3H3,(H,32,36);4H,1-3H3/b31-15+;
InChIKeyQBDBBMJOBHUYPJ-UMVCIMDISA-N
MW574.73 g/mol
LogP4.36
Rot. Bonds8

About 1-[2-[[4-amino-3-methoxy-5-[(1-methylcyclopropyl)iminomethyl]benzoyl]-methylamino]acetyl]-5-cyano-N-phenylpyrrolidine-3-carboxamide;2-methylpropane

1-[2-[[4-amino-3-methoxy-5-[(1-methylcyclopropyl)iminomethyl]benzoyl]-methylamino]acetyl]-5-cyano-N-phenylpyrrolidine-3-carboxamide;2-methylpropane (PubChem CID 163373290) has the molecular formula C32H42N6O4 and a molecular weight of 574.73 g/mol. Its IUPAC name is 1-[2-[[4-amino-3-methoxy-5-[(1-methylcyclopropyl)iminomethyl]benzoyl]-methylamino]acetyl]-5-cyano-N-phenylpyrrolidine-3-carboxamide;2-methylpropane.

Molecular Properties

Compound Name1-[2-[[4-amino-3-methoxy-5-[(1-methylcyclopropyl)iminomethyl]benzoyl]-methylamino]acetyl]-5-cyano-N-phenylpyrrolidine-3-carboxamide;2-methylpropane
PubChem CID163373290
Molecular FormulaC32H42N6O4
Molecular Weight574.73 g/mol
Exact Mass574.33
IUPAC Name1-[2-[[4-amino-3-methoxy-5-[(1-methylcyclopropyl)iminomethyl]benzoyl]-methylamino]acetyl]-5-cyano-N-phenylpyrrolidine-3-carboxamide;2-methylpropane
SMILESCC(C)C.COc1cc(C(=O)N(C)CC(=O)N2CC(C(=O)Nc3ccccc3)CC2C#N)cc(/C=N/C2(C)CC2)c1N
InChIInChI=1S/C28H32N6O4.C4H10/c1-28(9-10-28)31-15-19-11-18(13-23(38-3)25(19)30)27(37)33(2)17-24(35)34-16-20(12-22(34)14-29)26(36)32-21-7-5-4-6-8-21;1-4(2)3/h4-8,11,13,15,20,22H,9-10,12,16-17,30H2,1-3H3,(H,32,36);4H,1-3H3/b31-15+;
InChIKeyQBDBBMJOBHUYPJ-UMVCIMDISA-N
XLogP4.36
TPSA141.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.73
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-[2-[[4-amino-3-methoxy-5-[(1-methylcyclopropyl)iminomethyl]benzoyl]-methylamino]acetyl]-5-cyano-N-phenylpyrrolidine-3-carboxamide;2-methylpropane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-4-methoxy-N-methyl-1H-indole-2-carboxamide
CID 167075428
(5S)-1-[2-[(4-chlorobenzoyl)-methylamino]acetyl]-5-cyano-N-phenylpyrrolidine-3-carboxamide
CID 167075561
N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N,1-dimethylindazole-6-carboxamide
CID 163372830
4-bromo-7-chloro-N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methyl-1H-indole-2-carboxamide;2-methylpropane
CID 163372693
N'-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-(2-hydroxy-2-methylpropyl)-N'-methylpropanediamide;2-methylpropane
CID 168880647
5-cyano-1-[2-[methyl-[(E)-3-phenylprop-2-enoyl]amino]acetyl]-N-phenylpyrrolidine-3-carboxamide
CID 163372804
5-cyano-1-[2-[(4-cyclopropyloxy-3-pyridin-3-ylbenzoyl)-methylamino]acetyl]-N-phenylpyrrolidine-3-carboxamide
CID 167075757
1-[2-[[3-amino-2-(tert-butyliminomethyl)prop-2-enoyl]-methylamino]acetyl]-5-cyano-N-phenylpyrrolidine-3-carboxamide
CID 174008983
N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-2-(difluoromethyl)-8-fluoro-N-methylimidazo[1,2-a]pyridine-6-carboxamide
CID 163372903
benzyl N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-propan-2-ylcarbamate
CID 167075310
5-cyano-1-[2-[2-[(2,2-difluoro-3-methylbutanoyl)amino]propanoyl-methylamino]acetyl]-N-phenylpyrrolidine-3-carboxamide;2-methylpropane
CID 167446095
tert-butyl N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-propan-2-ylcarbamate
CID 167074923

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-amino-3-methoxy-5-[(1-methylcyclopropyl)iminomethyl]benzoyl]-methylamino]acetyl]-5-cyano-N-phenylpyrrolidine-3-carboxamide;2-methylpropane?
The IUPAC name of 1-[2-[[4-amino-3-methoxy-5-[(1-methylcyclopropyl)iminomethyl]benzoyl]-methylamino]acetyl]-5-cyano-N-phenylpyrrolidine-3-carboxamide;2-methylpropane (CID 163373290) is 1-[2-[[4-amino-3-methoxy-5-[(1-methylcyclopropyl)iminomethyl]benzoyl]-methylamino]acetyl]-5-cyano-N-phenylpyrrolidine-3-carboxamide;2-methylpropane.
What is the SMILES notation for 1-[2-[[4-amino-3-methoxy-5-[(1-methylcyclopropyl)iminomethyl]benzoyl]-methylamino]acetyl]-5-cyano-N-phenylpyrrolidine-3-carboxamide;2-methylpropane?
The canonical SMILES for 1-[2-[[4-amino-3-methoxy-5-[(1-methylcyclopropyl)iminomethyl]benzoyl]-methylamino]acetyl]-5-cyano-N-phenylpyrrolidine-3-carboxamide;2-methylpropane is CC(C)C.COc1cc(C(=O)N(C)CC(=O)N2CC(C(=O)Nc3ccccc3)CC2C#N)cc(/C=N/C2(C)CC2)c1N.
What is the InChIKey of 1-[2-[[4-amino-3-methoxy-5-[(1-methylcyclopropyl)iminomethyl]benzoyl]-methylamino]acetyl]-5-cyano-N-phenylpyrrolidine-3-carboxamide;2-methylpropane?
The InChIKey is QBDBBMJOBHUYPJ-UMVCIMDISA-N. The full InChI is InChI=1S/C28H32N6O4.C4H10/c1-28(9-10-28)31-15-19-11-18(13-23(38-3)25(19)30)27(37)33(2)17-24(35)34-16-20(12-22(34)14-29)26(36)32-21-7-5-4-6-8-21;1-4(2)3/h4-8,11,13,15,20,22H,9-10,12,16-17,30H2,1-3H3,(H,32,36);4H,1-3H3/b31-15+;.
What are the key properties of 1-[2-[[4-amino-3-methoxy-5-[(1-methylcyclopropyl)iminomethyl]benzoyl]-methylamino]acetyl]-5-cyano-N-phenylpyrrolidine-3-carboxamide;2-methylpropane?
1-[2-[[4-amino-3-methoxy-5-[(1-methylcyclopropyl)iminomethyl]benzoyl]-methylamino]acetyl]-5-cyano-N-phenylpyrrolidine-3-carboxamide;2-methylpropane has a molecular weight of 574.73 g/mol, XLogP of 4.36, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-amino-3-methoxy-5-[(1-methylcyclopropyl)iminomethyl]benzoyl]-methylamino]acetyl]-5-cyano-N-phenylpyrrolidine-3-carboxamide;2-methylpropane is sourced from PubChem (CID 163373290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).