N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-2-phenyl-3H-benzimidazole-5-carboxamide

C25H22ClN5O3 — CID 171354766

IUPACN-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-2-phenyl-3H-benzimidazole-5-carboxamide
SMILESNC(=O)CNC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)c1ccc2nc(-c3ccccc3)[nH]c2c1
InChIInChI=1S/C25H22ClN5O3/c26-18-9-6-15(7-10-18)12-21(25(34)28-14-22(27)32)31-24(33)17-8-11-19-20(13-17)30-23(29-19)16-4-2-1-3-5-16/h1-11,13,21H,12,14H2,(H2,27,32)(H,28,34)(H,29,30)(H,31,33)/t21-/m0/s1
InChIKeyOKNKSNKTQFQPED-NRFANRHFSA-N
MW475.94 g/mol
LogP2.83
Rot. Bonds8

About N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-2-phenyl-3H-benzimidazole-5-carboxamide

N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-2-phenyl-3H-benzimidazole-5-carboxamide (PubChem CID 171354766) has the molecular formula C25H22ClN5O3 and a molecular weight of 475.94 g/mol. Its IUPAC name is N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-2-phenyl-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-2-phenyl-3H-benzimidazole-5-carboxamide
PubChem CID171354766
Molecular FormulaC25H22ClN5O3
Molecular Weight475.94 g/mol
Exact Mass475.14
IUPAC NameN-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-2-phenyl-3H-benzimidazole-5-carboxamide
SMILESNC(=O)CNC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)c1ccc2nc(-c3ccccc3)[nH]c2c1
InChIInChI=1S/C25H22ClN5O3/c26-18-9-6-15(7-10-18)12-21(25(34)28-14-22(27)32)31-24(33)17-8-11-19-20(13-17)30-23(29-19)16-4-2-1-3-5-16/h1-11,13,21H,12,14H2,(H2,27,32)(H,28,34)(H,29,30)(H,31,33)/t21-/m0/s1
InChIKeyOKNKSNKTQFQPED-NRFANRHFSA-N
XLogP2.83
TPSA129.97 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.94
LogP ≤ 52.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-2-phenyl-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-2-phenyl-3H-benzimidazole-5-carboxamide (CID 171354766) is N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-2-phenyl-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-2-phenyl-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-2-phenyl-3H-benzimidazole-5-carboxamide is NC(=O)CNC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)c1ccc2nc(-c3ccccc3)[nH]c2c1.
What is the InChIKey of N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-2-phenyl-3H-benzimidazole-5-carboxamide?
The InChIKey is OKNKSNKTQFQPED-NRFANRHFSA-N. The full InChI is InChI=1S/C25H22ClN5O3/c26-18-9-6-15(7-10-18)12-21(25(34)28-14-22(27)32)31-24(33)17-8-11-19-20(13-17)30-23(29-19)16-4-2-1-3-5-16/h1-11,13,21H,12,14H2,(H2,27,32)(H,28,34)(H,29,30)(H,31,33)/t21-/m0/s1.
What are the key properties of N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-2-phenyl-3H-benzimidazole-5-carboxamide?
N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-2-phenyl-3H-benzimidazole-5-carboxamide has a molecular weight of 475.94 g/mol, XLogP of 2.83, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-2-phenyl-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 171354766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).