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

C33H36N2O6S — CID 56973523

IUPAC3-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(3-phenylpropyl)amino]-1-phenylbutan-2-yl]benzamide
SMILESCOc1ccc(S(=O)(=O)N(CCCc2ccccc2)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(O)c2)cc1
InChIInChI=1S/C33H36N2O6S/c1-41-29-17-19-30(20-18-29)42(39,40)35(21-9-14-25-10-4-2-5-11-25)24-32(37)31(22-26-12-6-3-7-13-26)34-33(38)27-15-8-16-28(36)23-27/h2-8,10-13,15-20,23,31-32,36-37H,9,14,21-22,24H2,1H3,(H,34,38)/t31-,32+/m0/s1
InChIKeySBQRBWXDIRCEEU-AJQTZOPKSA-N
MW588.73 g/mol
LogP4.43
Rot. Bonds14

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

3-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(3-phenylpropyl)amino]-1-phenylbutan-2-yl]benzamide (PubChem CID 56973523) has the molecular formula C33H36N2O6S and a molecular weight of 588.73 g/mol. Its IUPAC name is 3-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(3-phenylpropyl)amino]-1-phenylbutan-2-yl]benzamide.

Molecular Properties

Compound Name3-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(3-phenylpropyl)amino]-1-phenylbutan-2-yl]benzamide
PubChem CID56973523
Molecular FormulaC33H36N2O6S
Molecular Weight588.73 g/mol
Exact Mass588.23
IUPAC Name3-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(3-phenylpropyl)amino]-1-phenylbutan-2-yl]benzamide
SMILESCOc1ccc(S(=O)(=O)N(CCCc2ccccc2)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(O)c2)cc1
InChIInChI=1S/C33H36N2O6S/c1-41-29-17-19-30(20-18-29)42(39,40)35(21-9-14-25-10-4-2-5-11-25)24-32(37)31(22-26-12-6-3-7-13-26)34-33(38)27-15-8-16-28(36)23-27/h2-8,10-13,15-20,23,31-32,36-37H,9,14,21-22,24H2,1H3,(H,34,38)/t31-,32+/m0/s1
InChIKeySBQRBWXDIRCEEU-AJQTZOPKSA-N
XLogP4.43
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.73
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-Hydroxy-N-[(2s,3r)-3-Hydroxy-4-{[(4-Methoxyphenyl)sulfonyl](2-Methylpropyl)amino}-1-Phenylbutan-2-Yl]benzamide
CID 44581950
N-[(2R)-2-hydroxy-2-[(4S)-14-hydroxy-2-oxo-12-oxa-3-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-4-yl]ethyl]-N-isobutyl-4-methoxy-benzenesulfonamide
CID 5277579
N-[(2R)-2-hydroxy-2-[(4S)-15-hydroxy-2-oxo-13-oxa-3-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-4-yl]ethyl]-N-isobutyl-4-methoxy-benzenesulfonamide
CID 5277581
2-allyloxy-3-hydroxy-N-[(1S)-1-[(1R)-1-hydroxy-2-[isobutyl-(4-methoxyphenyl)sulfonyl-amino]ethyl]hept-6-enyl]benzamide
CID 5277576
N-[(2R)-2-hydroxy-2-[(4S,9Z)-14-hydroxy-2-oxo-12-oxa-3-azabicyclo[11.4.0]heptadeca-1(13),9,14,16-tetraen-4-yl]ethyl]-N-isobutyl-4-methoxy-benzenesulfonamide
CID 5277577
2,3-dihydroxy-N-[(1S)-1-((1R)-1-hydroxy-2-{isobutyl[(4-methoxyphenyl)sulfonyl]amino}ethyl)octyl]benzamide
CID 5277578
2-(but-3-enyloxy)-3-hydroxy-N-[(1S)-1-((1R)-1-hydroxy-2-{isobutyl[(4-methoxyphenyl)sulfonyl]amino}ethyl)hept-6-enyl]benzamide
CID 5277580
3-hydroxy-N-[(1S)-1-((1R)-1-hydroxy-2-{isobutyl[(4-methoxyphenyl)sulfonyl]amino}ethyl)hept-6-enyl]-2-(pent-4-enyloxy)benzamide
CID 5277582
N-[(2R)-2-hydroxy-2-[(4S)-16-hydroxy-2-oxo-14-oxa-3-azabicyclo[13.4.0]nonadeca-1(15),16,18-trien-4-yl]ethyl]-N-isobutyl-4-methoxy-benzenesulfonamide
CID 5277583
tert-butyl [(1R,4S)-4-hydroxy-7-{[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamoyl}-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
CID 134822001
N-[(2s,3r)-4-{(Cyclohexylmethyl)[(4-Methoxyphenyl)sulfonyl]amino}-3-Hydroxy-1-Phenylbutan-2-Yl]-3-Hydroxybenzamide
CID 56973522
N-[(1S,2R)-1-benzyl-2-hydroxy-3-[(4-methoxyphenyl)sulfonyl-[(2S)-2-methylbutyl]amino]propyl]-3,4-dihydroxy-benzamide
CID 25098195

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(3-phenylpropyl)amino]-1-phenylbutan-2-yl]benzamide?
The IUPAC name of 3-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(3-phenylpropyl)amino]-1-phenylbutan-2-yl]benzamide (CID 56973523) is 3-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(3-phenylpropyl)amino]-1-phenylbutan-2-yl]benzamide.
What is the SMILES notation for 3-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(3-phenylpropyl)amino]-1-phenylbutan-2-yl]benzamide?
The canonical SMILES for 3-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(3-phenylpropyl)amino]-1-phenylbutan-2-yl]benzamide is COc1ccc(S(=O)(=O)N(CCCc2ccccc2)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(O)c2)cc1.
What is the InChIKey of 3-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(3-phenylpropyl)amino]-1-phenylbutan-2-yl]benzamide?
The InChIKey is SBQRBWXDIRCEEU-AJQTZOPKSA-N. The full InChI is InChI=1S/C33H36N2O6S/c1-41-29-17-19-30(20-18-29)42(39,40)35(21-9-14-25-10-4-2-5-11-25)24-32(37)31(22-26-12-6-3-7-13-26)34-33(38)27-15-8-16-28(36)23-27/h2-8,10-13,15-20,23,31-32,36-37H,9,14,21-22,24H2,1H3,(H,34,38)/t31-,32+/m0/s1.
What are the key properties of 3-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(3-phenylpropyl)amino]-1-phenylbutan-2-yl]benzamide?
3-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(3-phenylpropyl)amino]-1-phenylbutan-2-yl]benzamide has a molecular weight of 588.73 g/mol, XLogP of 4.43, 14 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-(3-phenylpropyl)amino]-1-phenylbutan-2-yl]benzamide is sourced from PubChem (CID 56973523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).