3-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2R)-2-methylbutyl]amino]-1-phenylbutan-2-yl]benzamide

C29H36N2O6S — CID 44581977

IUPAC3-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2R)-2-methylbutyl]amino]-1-phenylbutan-2-yl]benzamide
SMILESCC[C@@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C29H36N2O6S/c1-4-21(2)19-31(38(35,36)26-15-13-25(37-3)14-16-26)20-28(33)27(17-22-9-6-5-7-10-22)30-29(34)23-11-8-12-24(32)18-23/h5-16,18,21,27-28,32-33H,4,17,19-20H2,1-3H3,(H,30,34)/t21-,27+,28-/m1/s1
InChIKeyAOYQNSAQRCGHJH-AOLGGSBGSA-N
MW540.68 g/mol
LogP3.84
Rot. Bonds13

About 3-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2R)-2-methylbutyl]amino]-1-phenylbutan-2-yl]benzamide

3-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2R)-2-methylbutyl]amino]-1-phenylbutan-2-yl]benzamide (PubChem CID 44581977) has the molecular formula C29H36N2O6S and a molecular weight of 540.68 g/mol. Its IUPAC name is 3-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2R)-2-methylbutyl]amino]-1-phenylbutan-2-yl]benzamide.

Molecular Properties

Compound Name3-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2R)-2-methylbutyl]amino]-1-phenylbutan-2-yl]benzamide
PubChem CID44581977
Molecular FormulaC29H36N2O6S
Molecular Weight540.68 g/mol
Exact Mass540.23
IUPAC Name3-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2R)-2-methylbutyl]amino]-1-phenylbutan-2-yl]benzamide
SMILESCC[C@@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C29H36N2O6S/c1-4-21(2)19-31(38(35,36)26-15-13-25(37-3)14-16-26)20-28(33)27(17-22-9-6-5-7-10-22)30-29(34)23-11-8-12-24(32)18-23/h5-16,18,21,27-28,32-33H,4,17,19-20H2,1-3H3,(H,30,34)/t21-,27+,28-/m1/s1
InChIKeyAOYQNSAQRCGHJH-AOLGGSBGSA-N
XLogP3.84
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.68
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2R)-2-[[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]carbamoyloxy]propanoate
CID 25094529
3-hydroxy-N-[(2S,3R)-3-hydroxy-4-[[(2S)-2-methylbutyl]-[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonylamino]-1-phenylbutan-2-yl]benzamide
CID 56973519
2-[(2,2-dichloroacetyl)amino]ethyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2R)-2-methylbutyl]amino]-1-phenylbutan-2-yl]carbamate
CID 25095083
2-(2-oxoimidazolidin-1-yl)ethyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]carbamate
CID 57411977
benzyl N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 23385577
(5S,8R)-8-amino-5-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 146000149
N-[4-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]benzamide
CID 21060799
methyl (3S)-3-[[(3R)-3-hydroxy-4-[(3-methoxyphenyl)sulfonyl-[(2R)-2-methylbutyl]amino]-1-phenylbutan-2-yl]carbamoyloxy]butanoate
CID 145483946
(5R)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]-2-oxo-3-phenyl-1,3-oxazolidine-5-carboxamide
CID 70286314
[(3aR,4S,6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]carbamate
CID 70289187
N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,4-dihydroxybenzamide
CID 176513917
(3S)-4-[[(2R,3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-2,2,3-trimethyl-4-oxobutanoic acid
CID 10053249

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2R)-2-methylbutyl]amino]-1-phenylbutan-2-yl]benzamide?
The IUPAC name of 3-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2R)-2-methylbutyl]amino]-1-phenylbutan-2-yl]benzamide (CID 44581977) is 3-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2R)-2-methylbutyl]amino]-1-phenylbutan-2-yl]benzamide.
What is the SMILES notation for 3-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2R)-2-methylbutyl]amino]-1-phenylbutan-2-yl]benzamide?
The canonical SMILES for 3-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2R)-2-methylbutyl]amino]-1-phenylbutan-2-yl]benzamide is CC[C@@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of 3-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2R)-2-methylbutyl]amino]-1-phenylbutan-2-yl]benzamide?
The InChIKey is AOYQNSAQRCGHJH-AOLGGSBGSA-N. The full InChI is InChI=1S/C29H36N2O6S/c1-4-21(2)19-31(38(35,36)26-15-13-25(37-3)14-16-26)20-28(33)27(17-22-9-6-5-7-10-22)30-29(34)23-11-8-12-24(32)18-23/h5-16,18,21,27-28,32-33H,4,17,19-20H2,1-3H3,(H,30,34)/t21-,27+,28-/m1/s1.
What are the key properties of 3-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2R)-2-methylbutyl]amino]-1-phenylbutan-2-yl]benzamide?
3-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2R)-2-methylbutyl]amino]-1-phenylbutan-2-yl]benzamide has a molecular weight of 540.68 g/mol, XLogP of 3.84, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2R)-2-methylbutyl]amino]-1-phenylbutan-2-yl]benzamide is sourced from PubChem (CID 44581977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).