benzyl N-[(2S)-4-[1-(tert-butylcarbamoyl)naphthalen-2-yl]-3-oxo-1-phenylbutan-2-yl]carbamate

C33H34N2O4 — CID 22858358

IUPACbenzyl N-[(2S)-4-[1-(tert-butylcarbamoyl)naphthalen-2-yl]-3-oxo-1-phenylbutan-2-yl]carbamate
SMILESCC(C)(C)NC(=O)c1c(CC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)ccc2ccccc12
InChIInChI=1S/C33H34N2O4/c1-33(2,3)35-31(37)30-26(19-18-25-16-10-11-17-27(25)30)21-29(36)28(20-23-12-6-4-7-13-23)34-32(38)39-22-24-14-8-5-9-15-24/h4-19,28H,20-22H2,1-3H3,(H,34,38)(H,35,37)/t28-/m0/s1
InChIKeyVYKYLWKXTQMCEX-NDEPHWFRSA-N
MW522.65 g/mol
LogP6.02
Rot. Bonds9

About benzyl N-[(2S)-4-[1-(tert-butylcarbamoyl)naphthalen-2-yl]-3-oxo-1-phenylbutan-2-yl]carbamate

benzyl N-[(2S)-4-[1-(tert-butylcarbamoyl)naphthalen-2-yl]-3-oxo-1-phenylbutan-2-yl]carbamate (PubChem CID 22858358) has the molecular formula C33H34N2O4 and a molecular weight of 522.65 g/mol. Its IUPAC name is benzyl N-[(2S)-4-[1-(tert-butylcarbamoyl)naphthalen-2-yl]-3-oxo-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-4-[1-(tert-butylcarbamoyl)naphthalen-2-yl]-3-oxo-1-phenylbutan-2-yl]carbamate
PubChem CID22858358
Molecular FormulaC33H34N2O4
Molecular Weight522.65 g/mol
Exact Mass522.25
IUPAC Namebenzyl N-[(2S)-4-[1-(tert-butylcarbamoyl)naphthalen-2-yl]-3-oxo-1-phenylbutan-2-yl]carbamate
SMILESCC(C)(C)NC(=O)c1c(CC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)ccc2ccccc12
InChIInChI=1S/C33H34N2O4/c1-33(2,3)35-31(37)30-26(19-18-25-16-10-11-17-27(25)30)21-29(36)28(20-23-12-6-4-7-13-23)34-32(38)39-22-24-14-8-5-9-15-24/h4-19,28H,20-22H2,1-3H3,(H,34,38)(H,35,37)/t28-/m0/s1
InChIKeyVYKYLWKXTQMCEX-NDEPHWFRSA-N
XLogP6.02
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.65
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[(2S)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 11068208
benzyl N-(4,4-dimethyl-3-oxo-1-phenylpentan-2-yl)carbamate
CID 59862824
benzyl N-(5-methyl-3-oxo-1-phenylhexan-2-yl)carbamate
CID 70447472
benzyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 5289617
(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 6920101
benzyl N-[(2R)-4-[3-(tert-butylcarbamoyl)-2-pyridinyl]-3-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
CID 66639506
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
[(3S)-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butyl] acetate
CID 139854749
benzyl N-(4,4,4-trichloro-3-oxo-1-phenylbutan-2-yl)carbamate
CID 57185130
sodium (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 23678665
benzyl N-[1-[(4-hydroxy-3-oxo-1-phenylbutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 3364674
benzyl N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamate;hydrochloride
CID 159595061

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-4-[1-(tert-butylcarbamoyl)naphthalen-2-yl]-3-oxo-1-phenylbutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-4-[1-(tert-butylcarbamoyl)naphthalen-2-yl]-3-oxo-1-phenylbutan-2-yl]carbamate (CID 22858358) is benzyl N-[(2S)-4-[1-(tert-butylcarbamoyl)naphthalen-2-yl]-3-oxo-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-4-[1-(tert-butylcarbamoyl)naphthalen-2-yl]-3-oxo-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-4-[1-(tert-butylcarbamoyl)naphthalen-2-yl]-3-oxo-1-phenylbutan-2-yl]carbamate is CC(C)(C)NC(=O)c1c(CC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)ccc2ccccc12.
What is the InChIKey of benzyl N-[(2S)-4-[1-(tert-butylcarbamoyl)naphthalen-2-yl]-3-oxo-1-phenylbutan-2-yl]carbamate?
The InChIKey is VYKYLWKXTQMCEX-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H34N2O4/c1-33(2,3)35-31(37)30-26(19-18-25-16-10-11-17-27(25)30)21-29(36)28(20-23-12-6-4-7-13-23)34-32(38)39-22-24-14-8-5-9-15-24/h4-19,28H,20-22H2,1-3H3,(H,34,38)(H,35,37)/t28-/m0/s1.
What are the key properties of benzyl N-[(2S)-4-[1-(tert-butylcarbamoyl)naphthalen-2-yl]-3-oxo-1-phenylbutan-2-yl]carbamate?
benzyl N-[(2S)-4-[1-(tert-butylcarbamoyl)naphthalen-2-yl]-3-oxo-1-phenylbutan-2-yl]carbamate has a molecular weight of 522.65 g/mol, XLogP of 6.02, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-4-[1-(tert-butylcarbamoyl)naphthalen-2-yl]-3-oxo-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 22858358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).