N-[4-acetamido-1-(6-chloro-1H-benzimidazol-2-yl)butyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide

C26H30ClN5O3 — CID 67551547

IUPACN-[4-acetamido-1-(6-chloro-1H-benzimidazol-2-yl)butyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide
SMILESCC(=O)NCCCC(NC(=O)c1ccc(C(=O)N2CCCC2)c(C)c1)c1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C26H30ClN5O3/c1-16-14-18(7-9-20(16)26(35)32-12-3-4-13-32)25(34)31-22(6-5-11-28-17(2)33)24-29-21-10-8-19(27)15-23(21)30-24/h7-10,14-15,22H,3-6,11-13H2,1-2H3,(H,28,33)(H,29,30)(H,31,34)
InChIKeyMZGDPLCYANKLHV-UHFFFAOYSA-N
MW496.01 g/mol
LogP4.15
Rot. Bonds8

About N-[4-acetamido-1-(6-chloro-1H-benzimidazol-2-yl)butyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide

N-[4-acetamido-1-(6-chloro-1H-benzimidazol-2-yl)butyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide (PubChem CID 67551547) has the molecular formula C26H30ClN5O3 and a molecular weight of 496.01 g/mol. Its IUPAC name is N-[4-acetamido-1-(6-chloro-1H-benzimidazol-2-yl)butyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide.

Molecular Properties

Compound NameN-[4-acetamido-1-(6-chloro-1H-benzimidazol-2-yl)butyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide
PubChem CID67551547
Molecular FormulaC26H30ClN5O3
Molecular Weight496.01 g/mol
Exact Mass495.20
IUPAC NameN-[4-acetamido-1-(6-chloro-1H-benzimidazol-2-yl)butyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide
SMILESCC(=O)NCCCC(NC(=O)c1ccc(C(=O)N2CCCC2)c(C)c1)c1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C26H30ClN5O3/c1-16-14-18(7-9-20(16)26(35)32-12-3-4-13-32)25(34)31-22(6-5-11-28-17(2)33)24-29-21-10-8-19(27)15-23(21)30-24/h7-10,14-15,22H,3-6,11-13H2,1-2H3,(H,28,33)(H,29,30)(H,31,34)
InChIKeyMZGDPLCYANKLHV-UHFFFAOYSA-N
XLogP4.15
TPSA107.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.01
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
(4S)-4-(6-chloro-1H-benzimidazol-2-yl)-4-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]butanoic acid
CID 59737124
N-[1-(6-chloro-1H-benzimidazol-2-yl)-2-piperidin-1-ylethyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide
CID 59655172
N-[2-benzamido-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide
CID 59655325
N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-(fluoromethoxy)ethyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide
CID 69312655
tert-butyl N-[2-(6-chloro-1H-benzimidazol-2-yl)-2-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]ethyl]carbamate
CID 69311188
N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-2-(methanesulfonamido)ethyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide
CID 59655177
N-[(1S)-3-amino-1-(6-chloro-1H-benzimidazol-2-yl)propyl]-4-(2,5-dihydropyrrole-1-carbonyl)-3-methylbenzamide
CID 69311096
2-[(2R)-2-(6-chloro-1H-benzimidazol-2-yl)-2-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]ethoxy]acetic acid
CID 59655106
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
tert-butyl 2-[(2R)-2-(6-chloro-1H-benzimidazol-2-yl)-2-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]ethoxy]acetate
CID 11562920

Frequently Asked Questions

What is the IUPAC name of N-[4-acetamido-1-(6-chloro-1H-benzimidazol-2-yl)butyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide?
The IUPAC name of N-[4-acetamido-1-(6-chloro-1H-benzimidazol-2-yl)butyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide (CID 67551547) is N-[4-acetamido-1-(6-chloro-1H-benzimidazol-2-yl)butyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide.
What is the SMILES notation for N-[4-acetamido-1-(6-chloro-1H-benzimidazol-2-yl)butyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide?
The canonical SMILES for N-[4-acetamido-1-(6-chloro-1H-benzimidazol-2-yl)butyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide is CC(=O)NCCCC(NC(=O)c1ccc(C(=O)N2CCCC2)c(C)c1)c1nc2ccc(Cl)cc2[nH]1.
What is the InChIKey of N-[4-acetamido-1-(6-chloro-1H-benzimidazol-2-yl)butyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide?
The InChIKey is MZGDPLCYANKLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN5O3/c1-16-14-18(7-9-20(16)26(35)32-12-3-4-13-32)25(34)31-22(6-5-11-28-17(2)33)24-29-21-10-8-19(27)15-23(21)30-24/h7-10,14-15,22H,3-6,11-13H2,1-2H3,(H,28,33)(H,29,30)(H,31,34).
What are the key properties of N-[4-acetamido-1-(6-chloro-1H-benzimidazol-2-yl)butyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide?
N-[4-acetamido-1-(6-chloro-1H-benzimidazol-2-yl)butyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide has a molecular weight of 496.01 g/mol, XLogP of 4.15, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-acetamido-1-(6-chloro-1H-benzimidazol-2-yl)butyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide is sourced from PubChem (CID 67551547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).