benzyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl(2-phenylethenylsulfonyl)amino]-1-phenylbutan-2-yl]carbamate

C30H36N2O5S — CID 508301

IUPACbenzyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl(2-phenylethenylsulfonyl)amino]-1-phenylbutan-2-yl]carbamate
SMILESCC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)S(=O)(=O)C=Cc1ccccc1
InChIInChI=1S/C30H36N2O5S/c1-24(2)21-32(38(35,36)19-18-25-12-6-3-7-13-25)22-29(33)28(20-26-14-8-4-9-15-26)31-30(34)37-23-27-16-10-5-11-17-27/h3-19,24,28-29,33H,20-23H2,1-2H3,(H,31,34)/t28-,29+/m0/s1
InChIKeyAEWUIBFUCCDMMI-URLMMPGGSA-N
MW536.69 g/mol
LogP4.84
Rot. Bonds13

About benzyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl(2-phenylethenylsulfonyl)amino]-1-phenylbutan-2-yl]carbamate

benzyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl(2-phenylethenylsulfonyl)amino]-1-phenylbutan-2-yl]carbamate (PubChem CID 508301) has the molecular formula C30H36N2O5S and a molecular weight of 536.69 g/mol. Its IUPAC name is benzyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl(2-phenylethenylsulfonyl)amino]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl(2-phenylethenylsulfonyl)amino]-1-phenylbutan-2-yl]carbamate
PubChem CID508301
Molecular FormulaC30H36N2O5S
Molecular Weight536.69 g/mol
Exact Mass536.23
IUPAC Namebenzyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl(2-phenylethenylsulfonyl)amino]-1-phenylbutan-2-yl]carbamate
SMILESCC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)S(=O)(=O)C=Cc1ccccc1
InChIInChI=1S/C30H36N2O5S/c1-24(2)21-32(38(35,36)19-18-25-12-6-3-7-13-25)22-29(33)28(20-26-14-8-4-9-15-26)31-30(34)37-23-27-16-10-5-11-17-27/h3-19,24,28-29,33H,20-23H2,1-2H3,(H,31,34)/t28-,29+/m0/s1
InChIKeyAEWUIBFUCCDMMI-URLMMPGGSA-N
XLogP4.84
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.69
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze benzyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl(2-phenylethenylsulfonyl)amino]-1-phenylbutan-2-yl]carbamate with MolForge

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Related Compounds

benzyl N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 23385577
benzyl N-[(3R)-4-[(4-acetamidophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 57210770
benzyl N-[(2S,3R)-4-[benzenesulfonyl(propyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 10300405
[4-(1-aminoethenyl)phenyl]methyl N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 59979785
(1-methanidylpyridin-1-ium-4-yl)methyl N-[(2S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 54029840
benzyl N-[(2S,3R)-3-hydroxy-4-[3-methylbutyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
CID 508286
(1-oxidopyridin-1-ium-3-yl)methyl N-[(2S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 54539191
benzyl N-[(2R,3S,4S,5R)-3,4-dihydroxy-5-methyl-1,6-diphenylhexan-2-yl]carbamate
CID 58416941
[(2S,3R)-4-[tert-butylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 22969280
N-[3-hydroxy-4-[2-methylpropyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]-2-methylpropanamide
CID 70870510
benzyl N-[(3R)-3-hydroxy-4-[[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 57066506
tert-butyl N-[(2S)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 59412309

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl(2-phenylethenylsulfonyl)amino]-1-phenylbutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl(2-phenylethenylsulfonyl)amino]-1-phenylbutan-2-yl]carbamate (CID 508301) is benzyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl(2-phenylethenylsulfonyl)amino]-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl(2-phenylethenylsulfonyl)amino]-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl(2-phenylethenylsulfonyl)amino]-1-phenylbutan-2-yl]carbamate is CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)S(=O)(=O)C=Cc1ccccc1.
What is the InChIKey of benzyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl(2-phenylethenylsulfonyl)amino]-1-phenylbutan-2-yl]carbamate?
The InChIKey is AEWUIBFUCCDMMI-URLMMPGGSA-N. The full InChI is InChI=1S/C30H36N2O5S/c1-24(2)21-32(38(35,36)19-18-25-12-6-3-7-13-25)22-29(33)28(20-26-14-8-4-9-15-26)31-30(34)37-23-27-16-10-5-11-17-27/h3-19,24,28-29,33H,20-23H2,1-2H3,(H,31,34)/t28-,29+/m0/s1.
What are the key properties of benzyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl(2-phenylethenylsulfonyl)amino]-1-phenylbutan-2-yl]carbamate?
benzyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl(2-phenylethenylsulfonyl)amino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 536.69 g/mol, XLogP of 4.84, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl(2-phenylethenylsulfonyl)amino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 508301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).