tert-butyl N-[(2R)-4-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-chlorophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-chlorophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-chlorophenyl)-4-oxobutan-2-yl]carbamate

C81H99Cl3N12O9 — CID 161076985

IUPACtert-butyl N-[(2R)-4-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-chlorophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-chlorophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-chlorophenyl)-4-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCCC(c2nc3ccccc3[nH]2)C1)Cc1ccc(Cl)cc1.CC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCC[C@@H](c2nc3ccccc3[nH]2)C1)Cc1ccc(Cl)cc1.CC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCC[C@H](c2nc3ccccc3[nH]2)C1)Cc1ccc(Cl)cc1
InChIInChI=1S/3C27H33ClN4O3/c3*1-27(2,3)35-26(34)29-21(15-18-10-12-20(28)13-11-18)16-24(33)32-14-6-7-19(17-32)25-30-22-8-4-5-9-23(22)31-25/h3*4-5,8-13,19,21H,6-7,14-17H2,1-3H3,(H,29,34)(H,30,31)/t19?,21-;19-,21+;19-,21-/m101/s1
InChIKeyUFKHCPMTQBIUIT-WXIIQSOASA-N
MW1491.12 g/mol
LogP16.35
Rot. Bonds18

About tert-butyl N-[(2R)-4-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-chlorophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-chlorophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-chlorophenyl)-4-oxobutan-2-yl]carbamate

tert-butyl N-[(2R)-4-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-chlorophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-chlorophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-chlorophenyl)-4-oxobutan-2-yl]carbamate (PubChem CID 161076985) has the molecular formula C81H99Cl3N12O9 and a molecular weight of 1491.12 g/mol. Its IUPAC name is tert-butyl N-[(2R)-4-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-chlorophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-chlorophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-chlorophenyl)-4-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-4-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-chlorophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-chlorophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-chlorophenyl)-4-oxobutan-2-yl]carbamate
PubChem CID161076985
Molecular FormulaC81H99Cl3N12O9
Molecular Weight1491.12 g/mol
Exact Mass1488.67
IUPAC Nametert-butyl N-[(2R)-4-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-chlorophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-chlorophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-chlorophenyl)-4-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCCC(c2nc3ccccc3[nH]2)C1)Cc1ccc(Cl)cc1.CC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCC[C@@H](c2nc3ccccc3[nH]2)C1)Cc1ccc(Cl)cc1.CC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCC[C@H](c2nc3ccccc3[nH]2)C1)Cc1ccc(Cl)cc1
InChIInChI=1S/3C27H33ClN4O3/c3*1-27(2,3)35-26(34)29-21(15-18-10-12-20(28)13-11-18)16-24(33)32-14-6-7-19(17-32)25-30-22-8-4-5-9-23(22)31-25/h3*4-5,8-13,19,21H,6-7,14-17H2,1-3H3,(H,29,34)(H,30,31)/t19?,21-;19-,21+;19-,21-/m101/s1
InChIKeyUFKHCPMTQBIUIT-WXIIQSOASA-N
XLogP16.35
TPSA261.96 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms105
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001491.12
LogP ≤ 516.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2R)-4-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-chlorophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-chlorophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-chlorophenyl)-4-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-naphthalen-2-yl-4-oxo-4-[3-(6-propan-2-yl-1H-benzimidazol-2-yl)piperidin-1-yl]butan-2-yl]carbamate
CID 77190893
tert-butyl N-[1-naphthalen-2-yl-4-[3-(6-nitro-1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxobutan-2-yl]carbamate
CID 77190919
tert-butyl N-[1-(4-chlorophenyl)-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate
CID 77191030
methyl N-[2-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]carbamate
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1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(4-chlorophenyl)butan-1-one
CID 55790773
1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]propan-1-one
CID 51327259
1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-methoxyethanone
CID 47140725
(3R)-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-ylbutanoyl]piperidine-3-carboxylic acid
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tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[7-chloro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate
CID 66791528
methyl 3-(1H-benzimidazol-2-yl)piperidine-1-carboxylate
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1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-(2-chlorophenoxy)ethanone
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-4-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-chlorophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-chlorophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-chlorophenyl)-4-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-4-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-chlorophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-chlorophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-chlorophenyl)-4-oxobutan-2-yl]carbamate (CID 161076985) is tert-butyl N-[(2R)-4-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-chlorophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-chlorophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-chlorophenyl)-4-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-4-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-chlorophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-chlorophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-chlorophenyl)-4-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-4-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-chlorophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-chlorophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-chlorophenyl)-4-oxobutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCCC(c2nc3ccccc3[nH]2)C1)Cc1ccc(Cl)cc1.CC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCC[C@@H](c2nc3ccccc3[nH]2)C1)Cc1ccc(Cl)cc1.CC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCC[C@H](c2nc3ccccc3[nH]2)C1)Cc1ccc(Cl)cc1.
What is the InChIKey of tert-butyl N-[(2R)-4-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-chlorophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-chlorophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-chlorophenyl)-4-oxobutan-2-yl]carbamate?
The InChIKey is UFKHCPMTQBIUIT-WXIIQSOASA-N. The full InChI is InChI=1S/3C27H33ClN4O3/c3*1-27(2,3)35-26(34)29-21(15-18-10-12-20(28)13-11-18)16-24(33)32-14-6-7-19(17-32)25-30-22-8-4-5-9-23(22)31-25/h3*4-5,8-13,19,21H,6-7,14-17H2,1-3H3,(H,29,34)(H,30,31)/t19?,21-;19-,21+;19-,21-/m101/s1.
What are the key properties of tert-butyl N-[(2R)-4-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-chlorophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-chlorophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-chlorophenyl)-4-oxobutan-2-yl]carbamate?
tert-butyl N-[(2R)-4-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-chlorophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-chlorophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-chlorophenyl)-4-oxobutan-2-yl]carbamate has a molecular weight of 1491.12 g/mol, XLogP of 16.35, 18 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-4-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-chlorophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-chlorophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-chlorophenyl)-4-oxobutan-2-yl]carbamate is sourced from PubChem (CID 161076985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).