[(3R)-1-[2-(1-benzylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]-tert-butylcarbamic acid

C34H37N5O3 — CID 135355528

IUPAC[(3R)-1-[2-(1-benzylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]-tert-butylcarbamic acid
SMILESCn1c(-c2cc3ccccc3n2Cc2ccccc2)nc2cc(C(=O)N3CCC[C@@H](N(C(=O)O)C(C)(C)C)C3)ccc21
InChIInChI=1S/C34H37N5O3/c1-34(2,3)39(33(41)42)26-14-10-18-37(22-26)32(40)25-16-17-29-27(19-25)35-31(36(29)4)30-20-24-13-8-9-15-28(24)38(30)21-23-11-6-5-7-12-23/h5-9,11-13,15-17,19-20,26H,10,14,18,21-22H2,1-4H3,(H,41,42)/t26-/m1/s1
InChIKeyJPYVWBVJWXZQDD-AREMUKBSSA-N
MW563.70 g/mol
LogP6.63
Rot. Bonds5

About [(3R)-1-[2-(1-benzylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]-tert-butylcarbamic acid

[(3R)-1-[2-(1-benzylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]-tert-butylcarbamic acid (PubChem CID 135355528) has the molecular formula C34H37N5O3 and a molecular weight of 563.70 g/mol. Its IUPAC name is [(3R)-1-[2-(1-benzylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[(3R)-1-[2-(1-benzylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]-tert-butylcarbamic acid
PubChem CID135355528
Molecular FormulaC34H37N5O3
Molecular Weight563.70 g/mol
Exact Mass563.29
IUPAC Name[(3R)-1-[2-(1-benzylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]-tert-butylcarbamic acid
SMILESCn1c(-c2cc3ccccc3n2Cc2ccccc2)nc2cc(C(=O)N3CCC[C@@H](N(C(=O)O)C(C)(C)C)C3)ccc21
InChIInChI=1S/C34H37N5O3/c1-34(2,3)39(33(41)42)26-14-10-18-37(22-26)32(40)25-16-17-29-27(19-25)35-31(36(29)4)30-20-24-13-8-9-15-28(24)38(30)21-23-11-6-5-7-12-23/h5-9,11-13,15-17,19-20,26H,10,14,18,21-22H2,1-4H3,(H,41,42)/t26-/m1/s1
InChIKeyJPYVWBVJWXZQDD-AREMUKBSSA-N
XLogP6.63
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.70
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3R)-1-[2-(1-benzylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]-tert-butylcarbamic 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

tert-butyl-[(3R)-1-[1-methyl-2-[1-[(1-methylpyrazol-4-yl)methyl]indol-2-yl]benzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid
CID 122703163
tert-butyl-[(3R)-1-[2-[1-(cyclopropylmethyl)indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid
CID 135355541
N'-[1-[2-(1-benzylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]-2-chloroethanimidamide
CID 135355617
[(3R)-1-[2-[1-[(4-iodophenyl)methyl]indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid
CID 135355666
[(3R)-3-aminopiperidin-1-yl]-[1-methyl-2-[1-(pyridin-3-ylmethyl)indol-2-yl]benzimidazol-5-yl]methanone
CID 122702932
tert-butyl N-[(3R)-1-[2-[1-[(4-methoxyphenyl)methyl]indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate
CID 140927598
[(3R)-1-[1-methyl-2-[1-[(1-methylpyrazol-4-yl)methyl]indol-2-yl]benzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid
CID 135355683
tert-butyl N-[(3R)-1-[2-[1-(2-hydroxyethyl)indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate
CID 140927583
[1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-4-methoxypiperidin-3-yl]carbamic acid
CID 135355644
tert-butyl N-[1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-4-hydroxypiperidin-3-yl]carbamate
CID 142741788
tert-butyl-[1-[2-(5-ethylpyrrolo[2,3-b]pyrazin-6-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid
CID 155433397
1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidine-4-carboxamide
CID 122703075

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[2-(1-benzylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]-tert-butylcarbamic acid?
The IUPAC name of [(3R)-1-[2-(1-benzylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]-tert-butylcarbamic acid (CID 135355528) is [(3R)-1-[2-(1-benzylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]-tert-butylcarbamic acid.
What is the SMILES notation for [(3R)-1-[2-(1-benzylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]-tert-butylcarbamic acid?
The canonical SMILES for [(3R)-1-[2-(1-benzylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]-tert-butylcarbamic acid is Cn1c(-c2cc3ccccc3n2Cc2ccccc2)nc2cc(C(=O)N3CCC[C@@H](N(C(=O)O)C(C)(C)C)C3)ccc21.
What is the InChIKey of [(3R)-1-[2-(1-benzylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]-tert-butylcarbamic acid?
The InChIKey is JPYVWBVJWXZQDD-AREMUKBSSA-N. The full InChI is InChI=1S/C34H37N5O3/c1-34(2,3)39(33(41)42)26-14-10-18-37(22-26)32(40)25-16-17-29-27(19-25)35-31(36(29)4)30-20-24-13-8-9-15-28(24)38(30)21-23-11-6-5-7-12-23/h5-9,11-13,15-17,19-20,26H,10,14,18,21-22H2,1-4H3,(H,41,42)/t26-/m1/s1.
What are the key properties of [(3R)-1-[2-(1-benzylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]-tert-butylcarbamic acid?
[(3R)-1-[2-(1-benzylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]-tert-butylcarbamic acid has a molecular weight of 563.70 g/mol, XLogP of 6.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[2-(1-benzylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]-tert-butylcarbamic acid is sourced from PubChem (CID 135355528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).