N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2-oxo-3-(2-pyrrolidin-1-ylethyl)benzimidazole-1-carboxamide

C20H29N5O3 — CID 44576652

IUPACN-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2-oxo-3-(2-pyrrolidin-1-ylethyl)benzimidazole-1-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)n1c(=O)n(CCN2CCCC2)c2ccccc21)C(N)=O
InChIInChI=1S/C20H29N5O3/c1-20(2,3)16(17(21)26)22-18(27)25-15-9-5-4-8-14(15)24(19(25)28)13-12-23-10-6-7-11-23/h4-5,8-9,16H,6-7,10-13H2,1-3H3,(H2,21,26)(H,22,27)/t16-/m1/s1
InChIKeyNMGBMHBHEYCUAA-MRXNPFEDSA-N
MW387.48 g/mol
LogP1.36
Rot. Bonds5

About N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2-oxo-3-(2-pyrrolidin-1-ylethyl)benzimidazole-1-carboxamide

N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2-oxo-3-(2-pyrrolidin-1-ylethyl)benzimidazole-1-carboxamide (PubChem CID 44576652) has the molecular formula C20H29N5O3 and a molecular weight of 387.48 g/mol. Its IUPAC name is N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2-oxo-3-(2-pyrrolidin-1-ylethyl)benzimidazole-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2-oxo-3-(2-pyrrolidin-1-ylethyl)benzimidazole-1-carboxamide
PubChem CID44576652
Molecular FormulaC20H29N5O3
Molecular Weight387.48 g/mol
Exact Mass387.23
IUPAC NameN-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2-oxo-3-(2-pyrrolidin-1-ylethyl)benzimidazole-1-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)n1c(=O)n(CCN2CCCC2)c2ccccc21)C(N)=O
InChIInChI=1S/C20H29N5O3/c1-20(2,3)16(17(21)26)22-18(27)25-15-9-5-4-8-14(15)24(19(25)28)13-12-23-10-6-7-11-23/h4-5,8-9,16H,6-7,10-13H2,1-3H3,(H2,21,26)(H,22,27)/t16-/m1/s1
InChIKeyNMGBMHBHEYCUAA-MRXNPFEDSA-N
XLogP1.36
TPSA102.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2-oxo-3-(2-pyrrolidin-1-ylethyl)benzimidazole-1-carboxamide?
The IUPAC name of N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2-oxo-3-(2-pyrrolidin-1-ylethyl)benzimidazole-1-carboxamide (CID 44576652) is N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2-oxo-3-(2-pyrrolidin-1-ylethyl)benzimidazole-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2-oxo-3-(2-pyrrolidin-1-ylethyl)benzimidazole-1-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2-oxo-3-(2-pyrrolidin-1-ylethyl)benzimidazole-1-carboxamide is CC(C)(C)[C@H](NC(=O)n1c(=O)n(CCN2CCCC2)c2ccccc21)C(N)=O.
What is the InChIKey of N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2-oxo-3-(2-pyrrolidin-1-ylethyl)benzimidazole-1-carboxamide?
The InChIKey is NMGBMHBHEYCUAA-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H29N5O3/c1-20(2,3)16(17(21)26)22-18(27)25-15-9-5-4-8-14(15)24(19(25)28)13-12-23-10-6-7-11-23/h4-5,8-9,16H,6-7,10-13H2,1-3H3,(H2,21,26)(H,22,27)/t16-/m1/s1.
What are the key properties of N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2-oxo-3-(2-pyrrolidin-1-ylethyl)benzimidazole-1-carboxamide?
N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2-oxo-3-(2-pyrrolidin-1-ylethyl)benzimidazole-1-carboxamide has a molecular weight of 387.48 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2-oxo-3-(2-pyrrolidin-1-ylethyl)benzimidazole-1-carboxamide is sourced from PubChem (CID 44576652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).