(2S)-N-(4-amino-3-hydroxy-1,5-diphenylpentan-2-yl)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide;hydrochloride

C29H38ClN3O4S — CID 22845588

IUPAC(2S)-N-(4-amino-3-hydroxy-1,5-diphenylpentan-2-yl)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide;hydrochloride
SMILESCc1ccc(S(=O)(=O)N[C@H](C(=O)NC(Cc2ccccc2)C(O)C(N)Cc2ccccc2)C(C)C)cc1.Cl
InChIInChI=1S/C29H37N3O4S.ClH/c1-20(2)27(32-37(35,36)24-16-14-21(3)15-17-24)29(34)31-26(19-23-12-8-5-9-13-23)28(33)25(30)18-22-10-6-4-7-11-22;/h4-17,20,25-28,32-33H,18-19,30H2,1-3H3,(H,31,34);1H/t25?,26?,27-,28?;/m0./s1
InChIKeyQHCBUOAUIUIPDY-NXAZAZMDSA-N
MW560.16 g/mol
LogP3.38
Rot. Bonds12

About (2S)-N-(4-amino-3-hydroxy-1,5-diphenylpentan-2-yl)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide;hydrochloride

(2S)-N-(4-amino-3-hydroxy-1,5-diphenylpentan-2-yl)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide;hydrochloride (PubChem CID 22845588) has the molecular formula C29H38ClN3O4S and a molecular weight of 560.16 g/mol. Its IUPAC name is (2S)-N-(4-amino-3-hydroxy-1,5-diphenylpentan-2-yl)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-N-(4-amino-3-hydroxy-1,5-diphenylpentan-2-yl)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide;hydrochloride
PubChem CID22845588
Molecular FormulaC29H38ClN3O4S
Molecular Weight560.16 g/mol
Exact Mass559.23
IUPAC Name(2S)-N-(4-amino-3-hydroxy-1,5-diphenylpentan-2-yl)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide;hydrochloride
SMILESCc1ccc(S(=O)(=O)N[C@H](C(=O)NC(Cc2ccccc2)C(O)C(N)Cc2ccccc2)C(C)C)cc1.Cl
InChIInChI=1S/C29H37N3O4S.ClH/c1-20(2)27(32-37(35,36)24-16-14-21(3)15-17-24)29(34)31-26(19-23-12-8-5-9-13-23)28(33)25(30)18-22-10-6-4-7-11-22;/h4-17,20,25-28,32-33H,18-19,30H2,1-3H3,(H,31,34);1H/t25?,26?,27-,28?;/m0./s1
InChIKeyQHCBUOAUIUIPDY-NXAZAZMDSA-N
XLogP3.38
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.16
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[(1S)-1-phenylethyl]butanamide
CID 25496727
benzyl (2S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 22215096
(2S)-2-amino-N-[(2S,3R,4R,5S)-5-[[(2S)-2-amino-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylbutanamide
CID 10368652
2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 3690831
(2S)-2-acetamido-N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide
CID 58359226
2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl fluoride
CID 175585401
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylbutanamide;dihydrochloride
CID 22881800
(2S)-2-amino-N'-(4-methylphenyl)sulfonyl-3-phenylpropanehydrazide
CID 132520532
2-[(4-methylphenyl)sulfonylamino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 3578188
(2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[(1R)-1-phenylethyl]pentanamide
CID 126339303
(2S)-2-[[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 67632611
2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-phenylmethoxybutanamide
CID 57196287

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-amino-3-hydroxy-1,5-diphenylpentan-2-yl)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide;hydrochloride?
The IUPAC name of (2S)-N-(4-amino-3-hydroxy-1,5-diphenylpentan-2-yl)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide;hydrochloride (CID 22845588) is (2S)-N-(4-amino-3-hydroxy-1,5-diphenylpentan-2-yl)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide;hydrochloride.
What is the SMILES notation for (2S)-N-(4-amino-3-hydroxy-1,5-diphenylpentan-2-yl)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide;hydrochloride?
The canonical SMILES for (2S)-N-(4-amino-3-hydroxy-1,5-diphenylpentan-2-yl)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide;hydrochloride is Cc1ccc(S(=O)(=O)N[C@H](C(=O)NC(Cc2ccccc2)C(O)C(N)Cc2ccccc2)C(C)C)cc1.Cl.
What is the InChIKey of (2S)-N-(4-amino-3-hydroxy-1,5-diphenylpentan-2-yl)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide;hydrochloride?
The InChIKey is QHCBUOAUIUIPDY-NXAZAZMDSA-N. The full InChI is InChI=1S/C29H37N3O4S.ClH/c1-20(2)27(32-37(35,36)24-16-14-21(3)15-17-24)29(34)31-26(19-23-12-8-5-9-13-23)28(33)25(30)18-22-10-6-4-7-11-22;/h4-17,20,25-28,32-33H,18-19,30H2,1-3H3,(H,31,34);1H/t25?,26?,27-,28?;/m0./s1.
What are the key properties of (2S)-N-(4-amino-3-hydroxy-1,5-diphenylpentan-2-yl)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide;hydrochloride?
(2S)-N-(4-amino-3-hydroxy-1,5-diphenylpentan-2-yl)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide;hydrochloride has a molecular weight of 560.16 g/mol, XLogP of 3.38, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-amino-3-hydroxy-1,5-diphenylpentan-2-yl)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide;hydrochloride is sourced from PubChem (CID 22845588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).