N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methylpropyl]-4-(2,5-dihydropyrrole-1-carbonyl)-3-methylbenzamide

C24H25ClN4O2 — CID 59655054

IUPACN-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methylpropyl]-4-(2,5-dihydropyrrole-1-carbonyl)-3-methylbenzamide
SMILESCc1cc(C(=O)N[C@H](c2nc3ccc(Cl)cc3[nH]2)C(C)C)ccc1C(=O)N1CC=CC1
InChIInChI=1S/C24H25ClN4O2/c1-14(2)21(22-26-19-9-7-17(25)13-20(19)27-22)28-23(30)16-6-8-18(15(3)12-16)24(31)29-10-4-5-11-29/h4-9,12-14,21H,10-11H2,1-3H3,(H,26,27)(H,28,30)/t21-/m0/s1
InChIKeyJEPSIGRDMNTTSU-NRFANRHFSA-N
MW436.94 g/mol
LogP4.66
Rot. Bonds5

About N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methylpropyl]-4-(2,5-dihydropyrrole-1-carbonyl)-3-methylbenzamide

N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methylpropyl]-4-(2,5-dihydropyrrole-1-carbonyl)-3-methylbenzamide (PubChem CID 59655054) has the molecular formula C24H25ClN4O2 and a molecular weight of 436.94 g/mol. Its IUPAC name is N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methylpropyl]-4-(2,5-dihydropyrrole-1-carbonyl)-3-methylbenzamide.

Molecular Properties

Compound NameN-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methylpropyl]-4-(2,5-dihydropyrrole-1-carbonyl)-3-methylbenzamide
PubChem CID59655054
Molecular FormulaC24H25ClN4O2
Molecular Weight436.94 g/mol
Exact Mass436.17
IUPAC NameN-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methylpropyl]-4-(2,5-dihydropyrrole-1-carbonyl)-3-methylbenzamide
SMILESCc1cc(C(=O)N[C@H](c2nc3ccc(Cl)cc3[nH]2)C(C)C)ccc1C(=O)N1CC=CC1
InChIInChI=1S/C24H25ClN4O2/c1-14(2)21(22-26-19-9-7-17(25)13-20(19)27-22)28-23(30)16-6-8-18(15(3)12-16)24(31)29-10-4-5-11-29/h4-9,12-14,21H,10-11H2,1-3H3,(H,26,27)(H,28,30)/t21-/m0/s1
InChIKeyJEPSIGRDMNTTSU-NRFANRHFSA-N
XLogP4.66
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.94
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-3-amino-1-(6-chloro-1H-benzimidazol-2-yl)propyl]-4-(2,5-dihydropyrrole-1-carbonyl)-3-methylbenzamide
CID 69311096
N-[1-(6-chloro-1H-benzimidazol-2-yl)-2-piperidin-1-ylethyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide
CID 59655172
(4S)-4-(6-chloro-1H-benzimidazol-2-yl)-4-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]butanoic acid
CID 59737124
N-[2-acetamido-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide
CID 59655272
N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-(fluoromethoxy)ethyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide
CID 69312655
N-[2-benzamido-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide
CID 59655325
N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-2-(methanesulfonamido)ethyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide
CID 59655177
3-bromo-N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-prop-2-ynoxyethyl]-4-(2,5-dihydropyrrole-1-carbonyl)benzamide
CID 59655084
4-benzoyl-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3-methylbenzamide
CID 59655320
2-[(2R)-2-(6-chloro-1H-benzimidazol-2-yl)-2-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]ethoxy]acetic acid
CID 59655106
N-[4-acetamido-1-(6-chloro-1H-benzimidazol-2-yl)butyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide
CID 67551547
tert-butyl N-[2-(6-chloro-1H-benzimidazol-2-yl)-2-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]ethyl]carbamate
CID 69311188

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methylpropyl]-4-(2,5-dihydropyrrole-1-carbonyl)-3-methylbenzamide?
The IUPAC name of N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methylpropyl]-4-(2,5-dihydropyrrole-1-carbonyl)-3-methylbenzamide (CID 59655054) is N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methylpropyl]-4-(2,5-dihydropyrrole-1-carbonyl)-3-methylbenzamide.
What is the SMILES notation for N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methylpropyl]-4-(2,5-dihydropyrrole-1-carbonyl)-3-methylbenzamide?
The canonical SMILES for N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methylpropyl]-4-(2,5-dihydropyrrole-1-carbonyl)-3-methylbenzamide is Cc1cc(C(=O)N[C@H](c2nc3ccc(Cl)cc3[nH]2)C(C)C)ccc1C(=O)N1CC=CC1.
What is the InChIKey of N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methylpropyl]-4-(2,5-dihydropyrrole-1-carbonyl)-3-methylbenzamide?
The InChIKey is JEPSIGRDMNTTSU-NRFANRHFSA-N. The full InChI is InChI=1S/C24H25ClN4O2/c1-14(2)21(22-26-19-9-7-17(25)13-20(19)27-22)28-23(30)16-6-8-18(15(3)12-16)24(31)29-10-4-5-11-29/h4-9,12-14,21H,10-11H2,1-3H3,(H,26,27)(H,28,30)/t21-/m0/s1.
What are the key properties of N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methylpropyl]-4-(2,5-dihydropyrrole-1-carbonyl)-3-methylbenzamide?
N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methylpropyl]-4-(2,5-dihydropyrrole-1-carbonyl)-3-methylbenzamide has a molecular weight of 436.94 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methylpropyl]-4-(2,5-dihydropyrrole-1-carbonyl)-3-methylbenzamide is sourced from PubChem (CID 59655054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).