benzyl N-[6-[1-hydroxy-3-oxo-2-[(1R)-1-phenylethyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate

C31H26N4O4 — CID 11519203

IUPACbenzyl N-[6-[1-hydroxy-3-oxo-2-[(1R)-1-phenylethyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
SMILESC[C@H](c1ccccc1)N1C(=O)c2ccccc2C1(O)c1ccc2nc(NC(=O)OCc3ccccc3)[nH]c2c1
InChIInChI=1S/C31H26N4O4/c1-20(22-12-6-3-7-13-22)35-28(36)24-14-8-9-15-25(24)31(35,38)23-16-17-26-27(18-23)33-29(32-26)34-30(37)39-19-21-10-4-2-5-11-21/h2-18,20,38H,19H2,1H3,(H2,32,33,34,37)/t20-,31?/m1/s1
InChIKeyMLHYKTWEQQEFOK-DXHYANOHSA-N
MW518.57 g/mol
LogP5.72
Rot. Bonds6

About benzyl N-[6-[1-hydroxy-3-oxo-2-[(1R)-1-phenylethyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate

benzyl N-[6-[1-hydroxy-3-oxo-2-[(1R)-1-phenylethyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate (PubChem CID 11519203) has the molecular formula C31H26N4O4 and a molecular weight of 518.57 g/mol. Its IUPAC name is benzyl N-[6-[1-hydroxy-3-oxo-2-[(1R)-1-phenylethyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[6-[1-hydroxy-3-oxo-2-[(1R)-1-phenylethyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
PubChem CID11519203
Molecular FormulaC31H26N4O4
Molecular Weight518.57 g/mol
Exact Mass518.20
IUPAC Namebenzyl N-[6-[1-hydroxy-3-oxo-2-[(1R)-1-phenylethyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
SMILESC[C@H](c1ccccc1)N1C(=O)c2ccccc2C1(O)c1ccc2nc(NC(=O)OCc3ccccc3)[nH]c2c1
InChIInChI=1S/C31H26N4O4/c1-20(22-12-6-3-7-13-22)35-28(36)24-14-8-9-15-25(24)31(35,38)23-16-17-26-27(18-23)33-29(32-26)34-30(37)39-19-21-10-4-2-5-11-21/h2-18,20,38H,19H2,1H3,(H2,32,33,34,37)/t20-,31?/m1/s1
InChIKeyMLHYKTWEQQEFOK-DXHYANOHSA-N
XLogP5.72
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.57
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[6-[1-hydroxy-3-oxo-2-[(1R)-1-phenylethyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of benzyl N-[6-[1-hydroxy-3-oxo-2-[(1R)-1-phenylethyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate (CID 11519203) is benzyl N-[6-[1-hydroxy-3-oxo-2-[(1R)-1-phenylethyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for benzyl N-[6-[1-hydroxy-3-oxo-2-[(1R)-1-phenylethyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for benzyl N-[6-[1-hydroxy-3-oxo-2-[(1R)-1-phenylethyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate is C[C@H](c1ccccc1)N1C(=O)c2ccccc2C1(O)c1ccc2nc(NC(=O)OCc3ccccc3)[nH]c2c1.
What is the InChIKey of benzyl N-[6-[1-hydroxy-3-oxo-2-[(1R)-1-phenylethyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The InChIKey is MLHYKTWEQQEFOK-DXHYANOHSA-N. The full InChI is InChI=1S/C31H26N4O4/c1-20(22-12-6-3-7-13-22)35-28(36)24-14-8-9-15-25(24)31(35,38)23-16-17-26-27(18-23)33-29(32-26)34-30(37)39-19-21-10-4-2-5-11-21/h2-18,20,38H,19H2,1H3,(H2,32,33,34,37)/t20-,31?/m1/s1.
What are the key properties of benzyl N-[6-[1-hydroxy-3-oxo-2-[(1R)-1-phenylethyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
benzyl N-[6-[1-hydroxy-3-oxo-2-[(1R)-1-phenylethyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate has a molecular weight of 518.57 g/mol, XLogP of 5.72, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[6-[1-hydroxy-3-oxo-2-[(1R)-1-phenylethyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 11519203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).