4-(benzenesulfonyl)-2-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]butanamide;hydrochloride

C28H35ClN2O6S — CID 68607779

IUPAC4-(benzenesulfonyl)-2-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]butanamide;hydrochloride
SMILESCOc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)C(O)CCS(=O)(=O)c2ccccc2)c1.Cl
InChIInChI=1S/C28H34N2O6S.ClH/c1-36-23-12-8-11-22(17-23)19-29-20-27(32)25(18-21-9-4-2-5-10-21)30-28(33)26(31)15-16-37(34,35)24-13-6-3-7-14-24;/h2-14,17,25-27,29,31-32H,15-16,18-20H2,1H3,(H,30,33);1H/t25-,26?,27+;/m0./s1
InChIKeyVWUBOAYYPROTAU-UYNIGDKGSA-N
MW563.12 g/mol
LogP2.52
Rot. Bonds14

About 4-(benzenesulfonyl)-2-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]butanamide;hydrochloride

4-(benzenesulfonyl)-2-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]butanamide;hydrochloride (PubChem CID 68607779) has the molecular formula C28H35ClN2O6S and a molecular weight of 563.12 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-2-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]butanamide;hydrochloride.

Molecular Properties

Compound Name4-(benzenesulfonyl)-2-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]butanamide;hydrochloride
PubChem CID68607779
Molecular FormulaC28H35ClN2O6S
Molecular Weight563.12 g/mol
Exact Mass562.19
IUPAC Name4-(benzenesulfonyl)-2-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]butanamide;hydrochloride
SMILESCOc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)C(O)CCS(=O)(=O)c2ccccc2)c1.Cl
InChIInChI=1S/C28H34N2O6S.ClH/c1-36-23-12-8-11-22(17-23)19-29-20-27(32)25(18-21-9-4-2-5-10-21)30-28(33)26(31)15-16-37(34,35)24-13-6-3-7-14-24;/h2-14,17,25-27,29,31-32H,15-16,18-20H2,1H3,(H,30,33);1H/t25-,26?,27+;/m0./s1
InChIKeyVWUBOAYYPROTAU-UYNIGDKGSA-N
XLogP2.52
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.12
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

4-(benzenesulfonyl)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-2-(propoxymethyl)butanamide
CID 142191805
N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]acetamide
CID 69417384
N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-methylsulfonylpropanamide;hydrochloride
CID 161311418
(2S)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-2-methyl-3-(3-methylbutylsulfonyl)propanamide
CID 173096990
3-amino-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-2-methylbutanamide
CID 57487240
N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-methylsulfonylpentanamide
CID 21087085
methyl 3-[1-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-4-(3-methylbutylsulfonyl)-1-oxobutan-2-yl]oxybenzoate;hydrochloride
CID 68610050
2-(dipropylsulfamoyl)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]butanamide
CID 70153229
2-(acetylsulfonylmethyl)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-7-methyloctanamide
CID 59095992
2-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamoylamino]benzoic acid
CID 68607462
3-[(3-chlorophenyl)methylsulfamoyl]-N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]benzamide
CID 21085123
3-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-methoxy-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 59569736

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-2-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]butanamide;hydrochloride?
The IUPAC name of 4-(benzenesulfonyl)-2-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]butanamide;hydrochloride (CID 68607779) is 4-(benzenesulfonyl)-2-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]butanamide;hydrochloride.
What is the SMILES notation for 4-(benzenesulfonyl)-2-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]butanamide;hydrochloride?
The canonical SMILES for 4-(benzenesulfonyl)-2-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]butanamide;hydrochloride is COc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)C(O)CCS(=O)(=O)c2ccccc2)c1.Cl.
What is the InChIKey of 4-(benzenesulfonyl)-2-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]butanamide;hydrochloride?
The InChIKey is VWUBOAYYPROTAU-UYNIGDKGSA-N. The full InChI is InChI=1S/C28H34N2O6S.ClH/c1-36-23-12-8-11-22(17-23)19-29-20-27(32)25(18-21-9-4-2-5-10-21)30-28(33)26(31)15-16-37(34,35)24-13-6-3-7-14-24;/h2-14,17,25-27,29,31-32H,15-16,18-20H2,1H3,(H,30,33);1H/t25-,26?,27+;/m0./s1.
What are the key properties of 4-(benzenesulfonyl)-2-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]butanamide;hydrochloride?
4-(benzenesulfonyl)-2-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]butanamide;hydrochloride has a molecular weight of 563.12 g/mol, XLogP of 2.52, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-2-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]butanamide;hydrochloride is sourced from PubChem (CID 68607779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).