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

C23H24ClN5O2 — CID 69311096

IUPACN-[(1S)-3-amino-1-(6-chloro-1H-benzimidazol-2-yl)propyl]-4-(2,5-dihydropyrrole-1-carbonyl)-3-methylbenzamide
SMILESCc1cc(C(=O)N[C@@H](CCN)c2nc3ccc(Cl)cc3[nH]2)ccc1C(=O)N1CC=CC1
InChIInChI=1S/C23H24ClN5O2/c1-14-12-15(4-6-17(14)23(31)29-10-2-3-11-29)22(30)28-19(8-9-25)21-26-18-7-5-16(24)13-20(18)27-21/h2-7,12-13,19H,8-11,25H2,1H3,(H,26,27)(H,28,30)/t19-/m0/s1
InChIKeyIUEAVKHANNNBBY-IBGZPJMESA-N
MW437.93 g/mol
LogP3.36
Rot. Bonds6

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

N-[(1S)-3-amino-1-(6-chloro-1H-benzimidazol-2-yl)propyl]-4-(2,5-dihydropyrrole-1-carbonyl)-3-methylbenzamide (PubChem CID 69311096) has the molecular formula C23H24ClN5O2 and a molecular weight of 437.93 g/mol. Its IUPAC name is N-[(1S)-3-amino-1-(6-chloro-1H-benzimidazol-2-yl)propyl]-4-(2,5-dihydropyrrole-1-carbonyl)-3-methylbenzamide.

Molecular Properties

Compound NameN-[(1S)-3-amino-1-(6-chloro-1H-benzimidazol-2-yl)propyl]-4-(2,5-dihydropyrrole-1-carbonyl)-3-methylbenzamide
PubChem CID69311096
Molecular FormulaC23H24ClN5O2
Molecular Weight437.93 g/mol
Exact Mass437.16
IUPAC NameN-[(1S)-3-amino-1-(6-chloro-1H-benzimidazol-2-yl)propyl]-4-(2,5-dihydropyrrole-1-carbonyl)-3-methylbenzamide
SMILESCc1cc(C(=O)N[C@@H](CCN)c2nc3ccc(Cl)cc3[nH]2)ccc1C(=O)N1CC=CC1
InChIInChI=1S/C23H24ClN5O2/c1-14-12-15(4-6-17(14)23(31)29-10-2-3-11-29)22(30)28-19(8-9-25)21-26-18-7-5-16(24)13-20(18)27-21/h2-7,12-13,19H,8-11,25H2,1H3,(H,26,27)(H,28,30)/t19-/m0/s1
InChIKeyIUEAVKHANNNBBY-IBGZPJMESA-N
XLogP3.36
TPSA104.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.93
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methylpropyl]-4-(2,5-dihydropyrrole-1-carbonyl)-3-methylbenzamide
CID 59655054
(4S)-4-(6-chloro-1H-benzimidazol-2-yl)-4-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]butanoic acid
CID 59737124
N-[4-acetamido-1-(6-chloro-1H-benzimidazol-2-yl)butyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide
CID 67551547
N-[(1S)-5-acetamido-1-(6-chloro-1H-benzimidazol-2-yl)pentyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide
CID 59737140
N-[2-acetamido-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide
CID 59655272
N-[1-(6-chloro-1H-benzimidazol-2-yl)-2-piperidin-1-ylethyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide
CID 59655172
N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-2-(methanesulfonamido)ethyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide
CID 59655177
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-[1-(6-chloro-1H-benzimidazol-2-yl)-4-[(3R)-3-hydroxypyrrolidin-1-yl]-4-oxobutyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide
CID 59655036
2-[(2R)-2-(6-chloro-1H-benzimidazol-2-yl)-2-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]ethoxy]acetic acid
CID 59655106
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)-3-amino-1-(6-chloro-1H-benzimidazol-2-yl)propyl]-4-(2,5-dihydropyrrole-1-carbonyl)-3-methylbenzamide?
The IUPAC name of N-[(1S)-3-amino-1-(6-chloro-1H-benzimidazol-2-yl)propyl]-4-(2,5-dihydropyrrole-1-carbonyl)-3-methylbenzamide (CID 69311096) is N-[(1S)-3-amino-1-(6-chloro-1H-benzimidazol-2-yl)propyl]-4-(2,5-dihydropyrrole-1-carbonyl)-3-methylbenzamide.
What is the SMILES notation for N-[(1S)-3-amino-1-(6-chloro-1H-benzimidazol-2-yl)propyl]-4-(2,5-dihydropyrrole-1-carbonyl)-3-methylbenzamide?
The canonical SMILES for N-[(1S)-3-amino-1-(6-chloro-1H-benzimidazol-2-yl)propyl]-4-(2,5-dihydropyrrole-1-carbonyl)-3-methylbenzamide is Cc1cc(C(=O)N[C@@H](CCN)c2nc3ccc(Cl)cc3[nH]2)ccc1C(=O)N1CC=CC1.
What is the InChIKey of N-[(1S)-3-amino-1-(6-chloro-1H-benzimidazol-2-yl)propyl]-4-(2,5-dihydropyrrole-1-carbonyl)-3-methylbenzamide?
The InChIKey is IUEAVKHANNNBBY-IBGZPJMESA-N. The full InChI is InChI=1S/C23H24ClN5O2/c1-14-12-15(4-6-17(14)23(31)29-10-2-3-11-29)22(30)28-19(8-9-25)21-26-18-7-5-16(24)13-20(18)27-21/h2-7,12-13,19H,8-11,25H2,1H3,(H,26,27)(H,28,30)/t19-/m0/s1.
What are the key properties of N-[(1S)-3-amino-1-(6-chloro-1H-benzimidazol-2-yl)propyl]-4-(2,5-dihydropyrrole-1-carbonyl)-3-methylbenzamide?
N-[(1S)-3-amino-1-(6-chloro-1H-benzimidazol-2-yl)propyl]-4-(2,5-dihydropyrrole-1-carbonyl)-3-methylbenzamide has a molecular weight of 437.93 g/mol, XLogP of 3.36, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-amino-1-(6-chloro-1H-benzimidazol-2-yl)propyl]-4-(2,5-dihydropyrrole-1-carbonyl)-3-methylbenzamide is sourced from PubChem (CID 69311096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).