1-[2-[[3-amino-2-(tert-butyliminomethyl)prop-2-enoyl]-methylamino]acetyl]-5-cyano-N-phenylpyrrolidine-3-carboxamide

C23H30N6O3 — CID 174008983

IUPAC1-[2-[[3-amino-2-(tert-butyliminomethyl)prop-2-enoyl]-methylamino]acetyl]-5-cyano-N-phenylpyrrolidine-3-carboxamide
SMILESCN(CC(=O)N1CC(C(=O)Nc2ccccc2)CC1C#N)C(=O)C(=CN)/C=N/C(C)(C)C
InChIInChI=1S/C23H30N6O3/c1-23(2,3)26-13-17(11-24)22(32)28(4)15-20(30)29-14-16(10-19(29)12-25)21(31)27-18-8-6-5-7-9-18/h5-9,11,13,16,19H,10,14-15,24H2,1-4H3,(H,27,31)/b17-11?,26-13+
InChIKeyKUBYKHWIRZIIQU-KBEVYUEXSA-N
MW438.53 g/mol
LogP1.54
Rot. Bonds6

About 1-[2-[[3-amino-2-(tert-butyliminomethyl)prop-2-enoyl]-methylamino]acetyl]-5-cyano-N-phenylpyrrolidine-3-carboxamide

1-[2-[[3-amino-2-(tert-butyliminomethyl)prop-2-enoyl]-methylamino]acetyl]-5-cyano-N-phenylpyrrolidine-3-carboxamide (PubChem CID 174008983) has the molecular formula C23H30N6O3 and a molecular weight of 438.53 g/mol. Its IUPAC name is 1-[2-[[3-amino-2-(tert-butyliminomethyl)prop-2-enoyl]-methylamino]acetyl]-5-cyano-N-phenylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-[[3-amino-2-(tert-butyliminomethyl)prop-2-enoyl]-methylamino]acetyl]-5-cyano-N-phenylpyrrolidine-3-carboxamide
PubChem CID174008983
Molecular FormulaC23H30N6O3
Molecular Weight438.53 g/mol
Exact Mass438.24
IUPAC Name1-[2-[[3-amino-2-(tert-butyliminomethyl)prop-2-enoyl]-methylamino]acetyl]-5-cyano-N-phenylpyrrolidine-3-carboxamide
SMILESCN(CC(=O)N1CC(C(=O)Nc2ccccc2)CC1C#N)C(=O)C(=CN)/C=N/C(C)(C)C
InChIInChI=1S/C23H30N6O3/c1-23(2,3)26-13-17(11-24)22(32)28(4)15-20(30)29-14-16(10-19(29)12-25)21(31)27-18-8-6-5-7-9-18/h5-9,11,13,16,19H,10,14-15,24H2,1-4H3,(H,27,31)/b17-11?,26-13+
InChIKeyKUBYKHWIRZIIQU-KBEVYUEXSA-N
XLogP1.54
TPSA131.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-cyano-1-[2-[methyl-[(E)-3-phenylprop-2-enoyl]amino]acetyl]-N-phenylpyrrolidine-3-carboxamide
CID 163372804
N'-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-(2-hydroxy-2-methylpropyl)-N'-methylpropanediamide;2-methylpropane
CID 168880647
(5S)-1-[2-[(4-chlorobenzoyl)-methylamino]acetyl]-5-cyano-N-phenylpyrrolidine-3-carboxamide
CID 167075561
5-cyano-1-(3-oxopropanoyl)-N-phenylpyrrolidine-3-carboxamide
CID 166487898
N'-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-phenyl-N'-(2,2,2-trifluoroethyl)oxamide
CID 166487967
tert-butyl N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-propan-2-ylcarbamate
CID 167074923
5-cyano-1-[2-[2-[(2,2-difluoro-3-methylbutanoyl)amino]propanoyl-methylamino]acetyl]-N-phenylpyrrolidine-3-carboxamide;2-methylpropane
CID 167446095
benzyl N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-propan-2-ylcarbamate
CID 167075310
N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N,1-dimethylindazole-6-carboxamide
CID 163372830
N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-4-methoxy-N-methyl-1H-indole-2-carboxamide
CID 167075428
5-cyano-1-[2-[1-(4,6-dichloro-1H-indol-2-yl)ethenyl-methylamino]acetyl]-N-phenylpyrrolidine-3-carboxamide
CID 167075309
1-[2-[[4-amino-3-methoxy-5-[(1-methylcyclopropyl)iminomethyl]benzoyl]-methylamino]acetyl]-5-cyano-N-phenylpyrrolidine-3-carboxamide;2-methylpropane
CID 163373290

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-amino-2-(tert-butyliminomethyl)prop-2-enoyl]-methylamino]acetyl]-5-cyano-N-phenylpyrrolidine-3-carboxamide?
The IUPAC name of 1-[2-[[3-amino-2-(tert-butyliminomethyl)prop-2-enoyl]-methylamino]acetyl]-5-cyano-N-phenylpyrrolidine-3-carboxamide (CID 174008983) is 1-[2-[[3-amino-2-(tert-butyliminomethyl)prop-2-enoyl]-methylamino]acetyl]-5-cyano-N-phenylpyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[2-[[3-amino-2-(tert-butyliminomethyl)prop-2-enoyl]-methylamino]acetyl]-5-cyano-N-phenylpyrrolidine-3-carboxamide?
The canonical SMILES for 1-[2-[[3-amino-2-(tert-butyliminomethyl)prop-2-enoyl]-methylamino]acetyl]-5-cyano-N-phenylpyrrolidine-3-carboxamide is CN(CC(=O)N1CC(C(=O)Nc2ccccc2)CC1C#N)C(=O)C(=CN)/C=N/C(C)(C)C.
What is the InChIKey of 1-[2-[[3-amino-2-(tert-butyliminomethyl)prop-2-enoyl]-methylamino]acetyl]-5-cyano-N-phenylpyrrolidine-3-carboxamide?
The InChIKey is KUBYKHWIRZIIQU-KBEVYUEXSA-N. The full InChI is InChI=1S/C23H30N6O3/c1-23(2,3)26-13-17(11-24)22(32)28(4)15-20(30)29-14-16(10-19(29)12-25)21(31)27-18-8-6-5-7-9-18/h5-9,11,13,16,19H,10,14-15,24H2,1-4H3,(H,27,31)/b17-11?,26-13+.
What are the key properties of 1-[2-[[3-amino-2-(tert-butyliminomethyl)prop-2-enoyl]-methylamino]acetyl]-5-cyano-N-phenylpyrrolidine-3-carboxamide?
1-[2-[[3-amino-2-(tert-butyliminomethyl)prop-2-enoyl]-methylamino]acetyl]-5-cyano-N-phenylpyrrolidine-3-carboxamide has a molecular weight of 438.53 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3-amino-2-(tert-butyliminomethyl)prop-2-enoyl]-methylamino]acetyl]-5-cyano-N-phenylpyrrolidine-3-carboxamide is sourced from PubChem (CID 174008983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).