tert-butyl-[(2R)-4-[(3R)-3-(4-methoxy-1H-benzimidazol-2-yl)piperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamic acid

C32H38N4O4 — CID 66786243

IUPACtert-butyl-[(2R)-4-[(3R)-3-(4-methoxy-1H-benzimidazol-2-yl)piperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamic acid
SMILESCOc1cccc2[nH]c([C@@H]3CCCN(C(=O)C[C@@H](Cc4ccc5ccccc5c4)N(C(=O)O)C(C)(C)C)C3)nc12
InChIInChI=1S/C32H38N4O4/c1-32(2,3)36(31(38)39)25(18-21-14-15-22-9-5-6-10-23(22)17-21)19-28(37)35-16-8-11-24(20-35)30-33-26-12-7-13-27(40-4)29(26)34-30/h5-7,9-10,12-15,17,24-25H,8,11,16,18-20H2,1-4H3,(H,33,34)(H,38,39)/t24-,25-/m1/s1
InChIKeyQIXZWZZWQDPMTP-JWQCQUIFSA-N
MW542.68 g/mol
LogP6.21
Rot. Bonds7

About tert-butyl-[(2R)-4-[(3R)-3-(4-methoxy-1H-benzimidazol-2-yl)piperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamic acid

tert-butyl-[(2R)-4-[(3R)-3-(4-methoxy-1H-benzimidazol-2-yl)piperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamic acid (PubChem CID 66786243) has the molecular formula C32H38N4O4 and a molecular weight of 542.68 g/mol. Its IUPAC name is tert-butyl-[(2R)-4-[(3R)-3-(4-methoxy-1H-benzimidazol-2-yl)piperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(2R)-4-[(3R)-3-(4-methoxy-1H-benzimidazol-2-yl)piperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamic acid
PubChem CID66786243
Molecular FormulaC32H38N4O4
Molecular Weight542.68 g/mol
Exact Mass542.29
IUPAC Nametert-butyl-[(2R)-4-[(3R)-3-(4-methoxy-1H-benzimidazol-2-yl)piperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamic acid
SMILESCOc1cccc2[nH]c([C@@H]3CCCN(C(=O)C[C@@H](Cc4ccc5ccccc5c4)N(C(=O)O)C(C)(C)C)C3)nc12
InChIInChI=1S/C32H38N4O4/c1-32(2,3)36(31(38)39)25(18-21-14-15-22-9-5-6-10-23(22)17-21)19-28(37)35-16-8-11-24(20-35)30-33-26-12-7-13-27(40-4)29(26)34-30/h5-7,9-10,12-15,17,24-25H,8,11,16,18-20H2,1-4H3,(H,33,34)(H,38,39)/t24-,25-/m1/s1
InChIKeyQIXZWZZWQDPMTP-JWQCQUIFSA-N
XLogP6.21
TPSA98.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.68
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl-[(2R)-4-[(3R)-3-[6-methoxy-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamic acid
CID 66784450
[(2R)-4-[(3R)-3-[4-methoxy-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamic acid
CID 66784437
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
[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(2,6-dimethoxyphenyl)methanone
CID 110404095
2-(methylamino)-1-[3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]ethanone
CID 56875048
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
1-[3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]-2-naphthalen-2-ylethanone
CID 110104199
3-amino-1-[3-[7-methoxy-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one
CID 66785016
(3R)-3-amino-1-[(3R)-3-[7-methoxy-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one
CID 56933166
1-bromo-3-methoxypropane;(3R)-1-[(3R)-3-(1-butyl-4-methylbenzimidazol-2-yl)piperidin-1-yl]-3-methyl-4-naphthalen-2-ylbutan-1-one;(3R)-1-[(3R)-3-(1-butyl-7-methylbenzimidazol-2-yl)piperidin-1-yl]-3-methyl-4-naphthalen-2-ylbutan-1-one;methane;(3R)-3-methyl-1-[(3R)-3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one
CID 159128926
1H-indol-2-yl-[3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methanone
CID 70713768
1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-methoxyethanone
CID 47140725

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2R)-4-[(3R)-3-(4-methoxy-1H-benzimidazol-2-yl)piperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[(2R)-4-[(3R)-3-(4-methoxy-1H-benzimidazol-2-yl)piperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamic acid (CID 66786243) is tert-butyl-[(2R)-4-[(3R)-3-(4-methoxy-1H-benzimidazol-2-yl)piperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(2R)-4-[(3R)-3-(4-methoxy-1H-benzimidazol-2-yl)piperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(2R)-4-[(3R)-3-(4-methoxy-1H-benzimidazol-2-yl)piperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamic acid is COc1cccc2[nH]c([C@@H]3CCCN(C(=O)C[C@@H](Cc4ccc5ccccc5c4)N(C(=O)O)C(C)(C)C)C3)nc12.
What is the InChIKey of tert-butyl-[(2R)-4-[(3R)-3-(4-methoxy-1H-benzimidazol-2-yl)piperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamic acid?
The InChIKey is QIXZWZZWQDPMTP-JWQCQUIFSA-N. The full InChI is InChI=1S/C32H38N4O4/c1-32(2,3)36(31(38)39)25(18-21-14-15-22-9-5-6-10-23(22)17-21)19-28(37)35-16-8-11-24(20-35)30-33-26-12-7-13-27(40-4)29(26)34-30/h5-7,9-10,12-15,17,24-25H,8,11,16,18-20H2,1-4H3,(H,33,34)(H,38,39)/t24-,25-/m1/s1.
What are the key properties of tert-butyl-[(2R)-4-[(3R)-3-(4-methoxy-1H-benzimidazol-2-yl)piperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamic acid?
tert-butyl-[(2R)-4-[(3R)-3-(4-methoxy-1H-benzimidazol-2-yl)piperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamic acid has a molecular weight of 542.68 g/mol, XLogP of 6.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2R)-4-[(3R)-3-(4-methoxy-1H-benzimidazol-2-yl)piperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 66786243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).