benzyl N-[(2S)-1-[[(2S)-4-[2-(tert-butylcarbamoyl)cyclohexyl]-3-oxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C34H47N3O5 — CID 70059673

IUPACbenzyl N-[(2S)-1-[[(2S)-4-[2-(tert-butylcarbamoyl)cyclohexyl]-3-oxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CC1CCCCC1C(=O)NC(C)(C)C
InChIInChI=1S/C34H47N3O5/c1-23(2)30(36-33(41)42-22-25-16-10-7-11-17-25)32(40)35-28(20-24-14-8-6-9-15-24)29(38)21-26-18-12-13-19-27(26)31(39)37-34(3,4)5/h6-11,14-17,23,26-28,30H,12-13,18-22H2,1-5H3,(H,35,40)(H,36,41)(H,37,39)/t26?,27?,28-,30-/m0/s1
InChIKeyJJYWXLAQFXEVPZ-UYRQLRMGSA-N
MW577.77 g/mol
LogP5.35
Rot. Bonds12

About benzyl N-[(2S)-1-[[(2S)-4-[2-(tert-butylcarbamoyl)cyclohexyl]-3-oxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-4-[2-(tert-butylcarbamoyl)cyclohexyl]-3-oxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 70059673) has the molecular formula C34H47N3O5 and a molecular weight of 577.77 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-4-[2-(tert-butylcarbamoyl)cyclohexyl]-3-oxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(2S)-4-[2-(tert-butylcarbamoyl)cyclohexyl]-3-oxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID70059673
Molecular FormulaC34H47N3O5
Molecular Weight577.77 g/mol
Exact Mass577.35
IUPAC Namebenzyl N-[(2S)-1-[[(2S)-4-[2-(tert-butylcarbamoyl)cyclohexyl]-3-oxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CC1CCCCC1C(=O)NC(C)(C)C
InChIInChI=1S/C34H47N3O5/c1-23(2)30(36-33(41)42-22-25-16-10-7-11-17-25)32(40)35-28(20-24-14-8-6-9-15-24)29(38)21-26-18-12-13-19-27(26)31(39)37-34(3,4)5/h6-11,14-17,23,26-28,30H,12-13,18-22H2,1-5H3,(H,35,40)(H,36,41)(H,37,39)/t26?,27?,28-,30-/m0/s1
InChIKeyJJYWXLAQFXEVPZ-UYRQLRMGSA-N
XLogP5.35
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.77
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[(2S)-1-[[4-[2-(tert-butylcarbamoyl)cyclohexyl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 70059174
benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209
(2R)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid
CID 7188264
(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid
CID 7188262
benzyl N-[(2S)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 11068208
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-3,4-dioxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 134827096
benzyl N-[(2S)-3-methyl-1-[[(2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-1-oxobutan-2-yl]carbamate
CID 131713308
5-fluoro-3-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxopentanoic acid
CID 133109194
benzyl (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
CID 15929373
benzyl N-[(2S)-1-[(4,4-difluoro-3,5-dioxo-1,7-diphenylheptan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 54068915
benzyl N-[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-3-hydroxy-1-oxobutan-2-yl]carbamate
CID 4248502
benzyl (3R)-4-amino-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxobutanoate
CID 26794712

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-4-[2-(tert-butylcarbamoyl)cyclohexyl]-3-oxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(2S)-4-[2-(tert-butylcarbamoyl)cyclohexyl]-3-oxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 70059673) is benzyl N-[(2S)-1-[[(2S)-4-[2-(tert-butylcarbamoyl)cyclohexyl]-3-oxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-4-[2-(tert-butylcarbamoyl)cyclohexyl]-3-oxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-4-[2-(tert-butylcarbamoyl)cyclohexyl]-3-oxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CC1CCCCC1C(=O)NC(C)(C)C.
What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-4-[2-(tert-butylcarbamoyl)cyclohexyl]-3-oxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is JJYWXLAQFXEVPZ-UYRQLRMGSA-N. The full InChI is InChI=1S/C34H47N3O5/c1-23(2)30(36-33(41)42-22-25-16-10-7-11-17-25)32(40)35-28(20-24-14-8-6-9-15-24)29(38)21-26-18-12-13-19-27(26)31(39)37-34(3,4)5/h6-11,14-17,23,26-28,30H,12-13,18-22H2,1-5H3,(H,35,40)(H,36,41)(H,37,39)/t26?,27?,28-,30-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2S)-4-[2-(tert-butylcarbamoyl)cyclohexyl]-3-oxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(2S)-4-[2-(tert-butylcarbamoyl)cyclohexyl]-3-oxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 577.77 g/mol, XLogP of 5.35, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(2S)-4-[2-(tert-butylcarbamoyl)cyclohexyl]-3-oxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 70059673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).