[4-(1-aminoethenyl)phenyl]methyl N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate

C31H39N3O5S — CID 59979785

IUPAC[4-(1-aminoethenyl)phenyl]methyl N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
SMILESC=C(N)c1ccc(COC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C31H39N3O5S/c1-22(2)19-34(40(37,38)28-16-10-23(3)11-17-28)20-30(35)29(18-25-8-6-5-7-9-25)33-31(36)39-21-26-12-14-27(15-13-26)24(4)32/h5-17,22,29-30,35H,4,18-21,32H2,1-3H3,(H,33,36)/t29-,30+/m0/s1
InChIKeyHTRDUCUIPHJXEH-XZWHSSHBSA-N
MW565.74 g/mol
LogP4.47
Rot. Bonds13

About [4-(1-aminoethenyl)phenyl]methyl N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate

[4-(1-aminoethenyl)phenyl]methyl N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate (PubChem CID 59979785) has the molecular formula C31H39N3O5S and a molecular weight of 565.74 g/mol. Its IUPAC name is [4-(1-aminoethenyl)phenyl]methyl N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Name[4-(1-aminoethenyl)phenyl]methyl N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
PubChem CID59979785
Molecular FormulaC31H39N3O5S
Molecular Weight565.74 g/mol
Exact Mass565.26
IUPAC Name[4-(1-aminoethenyl)phenyl]methyl N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
SMILESC=C(N)c1ccc(COC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C31H39N3O5S/c1-22(2)19-34(40(37,38)28-16-10-23(3)11-17-28)20-30(35)29(18-25-8-6-5-7-9-25)33-31(36)39-21-26-12-14-27(15-13-26)24(4)32/h5-17,22,29-30,35H,4,18-21,32H2,1-3H3,(H,33,36)/t29-,30+/m0/s1
InChIKeyHTRDUCUIPHJXEH-XZWHSSHBSA-N
XLogP4.47
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.74
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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
tert-butyl N-[(2S)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 59412309
(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
(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-[(2S,3R)-4-[benzenesulfonyl(propyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 10300405
pyridin-2-ylmethyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 508317
benzyl N-[(2S,3R)-3-hydroxy-4-[3-methylbutyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
CID 508286
(2S)-2-acetamido-N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide
CID 58359226
1,3-thiazol-5-ylmethyl N-[3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 23385619
N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide
CID 58779290
[(2S,3R)-4-[(4-bromophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 67309517

Frequently Asked Questions

What is the IUPAC name of [4-(1-aminoethenyl)phenyl]methyl N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?
The IUPAC name of [4-(1-aminoethenyl)phenyl]methyl N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate (CID 59979785) is [4-(1-aminoethenyl)phenyl]methyl N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for [4-(1-aminoethenyl)phenyl]methyl N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for [4-(1-aminoethenyl)phenyl]methyl N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate is C=C(N)c1ccc(COC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [4-(1-aminoethenyl)phenyl]methyl N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?
The InChIKey is HTRDUCUIPHJXEH-XZWHSSHBSA-N. The full InChI is InChI=1S/C31H39N3O5S/c1-22(2)19-34(40(37,38)28-16-10-23(3)11-17-28)20-30(35)29(18-25-8-6-5-7-9-25)33-31(36)39-21-26-12-14-27(15-13-26)24(4)32/h5-17,22,29-30,35H,4,18-21,32H2,1-3H3,(H,33,36)/t29-,30+/m0/s1.
What are the key properties of [4-(1-aminoethenyl)phenyl]methyl N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?
[4-(1-aminoethenyl)phenyl]methyl N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 565.74 g/mol, XLogP of 4.47, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-aminoethenyl)phenyl]methyl N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 59979785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).