[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid

C27H33BrN4O4 — CID 66785104

IUPAC[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid
SMILESCOCCCn1c([C@@H]2CCCN(C(=O)C[C@@H](Cc3ccc(Br)cc3)NC(=O)O)C2)nc2ccccc21
InChIInChI=1S/C27H33BrN4O4/c1-36-15-5-14-32-24-8-3-2-7-23(24)30-26(32)20-6-4-13-31(18-20)25(33)17-22(29-27(34)35)16-19-9-11-21(28)12-10-19/h2-3,7-12,20,22,29H,4-6,13-18H2,1H3,(H,34,35)/t20-,22-/m1/s1
InChIKeyCNXDDNCNLHQMQY-IFMALSPDSA-N
MW557.49 g/mol
LogP4.81
Rot. Bonds10

About [(2R)-1-(4-bromophenyl)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid

[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid (PubChem CID 66785104) has the molecular formula C27H33BrN4O4 and a molecular weight of 557.49 g/mol. Its IUPAC name is [(2R)-1-(4-bromophenyl)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid
PubChem CID66785104
Molecular FormulaC27H33BrN4O4
Molecular Weight557.49 g/mol
Exact Mass556.17
IUPAC Name[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid
SMILESCOCCCn1c([C@@H]2CCCN(C(=O)C[C@@H](Cc3ccc(Br)cc3)NC(=O)O)C2)nc2ccccc21
InChIInChI=1S/C27H33BrN4O4/c1-36-15-5-14-32-24-8-3-2-7-23(24)30-26(32)20-6-4-13-31(18-20)25(33)17-22(29-27(34)35)16-19-9-11-21(28)12-10-19/h2-3,7-12,20,22,29H,4-6,13-18H2,1H3,(H,34,35)/t20-,22-/m1/s1
InChIKeyCNXDDNCNLHQMQY-IFMALSPDSA-N
XLogP4.81
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.49
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2R)-1-(4-bromophenyl)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-Bromophenyl)-1-{3-[4-(3-acetylaminophenyl)piperidin-1-yl]propyl}-1h-benzimidazole
CID 25116079
Acetic acid;4-(4-bromophenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 2998863
N-[(1S)-3-[4-methyl-4-(2-methylbenzimidazol-1-yl)-1-piperidyl]-1-phenyl-propyl]cyclobutanecarboxamide
CID 11525100
N-[(1S)-3-[(2S,6R)-2,6-dimethyl-4-(2-methylbenzimidazol-1-yl)-1-piperidyl]-1-phenyl-propyl]cyclobutanecarboxamide
CID 11641131
N-[(1S)-3-[4-(2-methylbenzimidazol-1-yl)-1-piperidyl]-1-phenyl-propyl]cyclobutanecarboxamide
CID 15958353
4-(4-bromophenyl)-N,N-diethyl-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 15988572
N-[1-(1-benzylbenzimidazol-2-yl)propyl]-4-bromo-N-[3-(dimethylamino)propyl]benzamide
CID 54763606
2-(2-benzyl-1-methyl-3-oxo-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-4-yl)-N-(3-methoxypropyl)acetamide
CID 16194077
2-(4-bromophenyl)-N-(1-propylbenzimidazol-2-yl)acetamide
CID 40621397
4-(2-bromophenyl)-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazol-2-one
CID 136030830
1-benzyl-N-[2-(1-methylbenzimidazol-2-yl)ethyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxamide
CID 91925217
2-(4-bromophenyl)-1,2-dihydropyrimido(1,2-a)benzimidazol-4(3H)-one
CID 139058465

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-bromophenyl)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid?
The IUPAC name of [(2R)-1-(4-bromophenyl)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid (CID 66785104) is [(2R)-1-(4-bromophenyl)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid.
What is the SMILES notation for [(2R)-1-(4-bromophenyl)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid?
The canonical SMILES for [(2R)-1-(4-bromophenyl)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid is COCCCn1c([C@@H]2CCCN(C(=O)C[C@@H](Cc3ccc(Br)cc3)NC(=O)O)C2)nc2ccccc21.
What is the InChIKey of [(2R)-1-(4-bromophenyl)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid?
The InChIKey is CNXDDNCNLHQMQY-IFMALSPDSA-N. The full InChI is InChI=1S/C27H33BrN4O4/c1-36-15-5-14-32-24-8-3-2-7-23(24)30-26(32)20-6-4-13-31(18-20)25(33)17-22(29-27(34)35)16-19-9-11-21(28)12-10-19/h2-3,7-12,20,22,29H,4-6,13-18H2,1H3,(H,34,35)/t20-,22-/m1/s1.
What are the key properties of [(2R)-1-(4-bromophenyl)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid?
[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid has a molecular weight of 557.49 g/mol, XLogP of 4.81, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-bromophenyl)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 66785104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).