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

C30H36N2O5S — CID 508285

IUPACbenzyl N-[(2S,3R)-4-[benzenesulfonyl(cyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1ccccc1)[C@H](O)CN(C1CCCCC1)S(=O)(=O)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C30H36N2O5S/c33-29(22-32(26-17-9-3-10-18-26)38(35,36)27-19-11-4-12-20-27)28(21-24-13-5-1-6-14-24)31-30(34)37-23-25-15-7-2-8-16-25/h1-2,4-8,11-16,19-20,26,28-29,33H,3,9-10,17-18,21-23H2,(H,31,34)/t28-,29+/m0/s1
InChIKeyBOLQJABINGEBHD-URLMMPGGSA-N
MW536.69 g/mol
LogP4.91
Rot. Bonds11

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

benzyl N-[(2S,3R)-4-[benzenesulfonyl(cyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 508285) has the molecular formula C30H36N2O5S and a molecular weight of 536.69 g/mol. Its IUPAC name is benzyl N-[(2S,3R)-4-[benzenesulfonyl(cyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S,3R)-4-[benzenesulfonyl(cyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
PubChem CID508285
Molecular FormulaC30H36N2O5S
Molecular Weight536.69 g/mol
Exact Mass536.23
IUPAC Namebenzyl N-[(2S,3R)-4-[benzenesulfonyl(cyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1ccccc1)[C@H](O)CN(C1CCCCC1)S(=O)(=O)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C30H36N2O5S/c33-29(22-32(26-17-9-3-10-18-26)38(35,36)27-19-11-4-12-20-27)28(21-24-13-5-1-6-14-24)31-30(34)37-23-25-15-7-2-8-16-25/h1-2,4-8,11-16,19-20,26,28-29,33H,3,9-10,17-18,21-23H2,(H,31,34)/t28-,29+/m0/s1
InChIKeyBOLQJABINGEBHD-URLMMPGGSA-N
XLogP4.91
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.69
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-cyclohexylbenzenesulfonamide
CID 10222783
benzyl N-[(2S,3R)-4-[benzenesulfonyl(propyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 10300405
tert-butyl N-[cyclohexyl-[(3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butyl]amino]carbamate
CID 10142337
benzyl N-[(3S)-1-[cyclohexyl(methyl)amino]-2-hydroxy-5-methylhexan-3-yl]carbamate
CID 22879556
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
[(2S,3R)-4-[cyclohexyloxy-(4-hydroxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 87740746
benzyl N-[(2S,3R)-3-hydroxy-4-[3-methylbutyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
CID 508286
N-(3-amino-2-hydroxy-4-phenylbutyl)-N-cyclopropyl-4-fluorobenzenesulfonamide
CID 175231730
benzyl N-(benzenesulfonyl)-N-cyclohexylcarbamate
CID 100967511
(2S,3R)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoic acid
CID 11067450
benzyl N-[(2S,3S)-3-hydroxy-1-phenylhex-5-en-2-yl]carbamate
CID 10087705

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,3R)-4-[benzenesulfonyl(cyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S,3R)-4-[benzenesulfonyl(cyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 508285) is benzyl N-[(2S,3R)-4-[benzenesulfonyl(cyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S,3R)-4-[benzenesulfonyl(cyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S,3R)-4-[benzenesulfonyl(cyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is O=C(N[C@@H](Cc1ccccc1)[C@H](O)CN(C1CCCCC1)S(=O)(=O)c1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S,3R)-4-[benzenesulfonyl(cyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The InChIKey is BOLQJABINGEBHD-URLMMPGGSA-N. The full InChI is InChI=1S/C30H36N2O5S/c33-29(22-32(26-17-9-3-10-18-26)38(35,36)27-19-11-4-12-20-27)28(21-24-13-5-1-6-14-24)31-30(34)37-23-25-15-7-2-8-16-25/h1-2,4-8,11-16,19-20,26,28-29,33H,3,9-10,17-18,21-23H2,(H,31,34)/t28-,29+/m0/s1.
What are the key properties of benzyl N-[(2S,3R)-4-[benzenesulfonyl(cyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
benzyl N-[(2S,3R)-4-[benzenesulfonyl(cyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 536.69 g/mol, XLogP of 4.91, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S,3R)-4-[benzenesulfonyl(cyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 508285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).