N-[(2S,3R)-3-hydroxy-4-[[(2S)-2-hydroxypropyl]-(3-methylphenyl)sulfonylamino]-1-phenylbutan-2-yl]-4-oxohexanamide

C26H36N2O6S — CID 58358970

IUPACN-[(2S,3R)-3-hydroxy-4-[[(2S)-2-hydroxypropyl]-(3-methylphenyl)sulfonylamino]-1-phenylbutan-2-yl]-4-oxohexanamide
SMILESCCC(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(C[C@H](C)O)S(=O)(=O)c1cccc(C)c1
InChIInChI=1S/C26H36N2O6S/c1-4-22(30)13-14-26(32)27-24(16-21-10-6-5-7-11-21)25(31)18-28(17-20(3)29)35(33,34)23-12-8-9-19(2)15-23/h5-12,15,20,24-25,29,31H,4,13-14,16-18H2,1-3H3,(H,27,32)/t20-,24-,25+/m0/s1
InChIKeyOIAGSEPSAIBING-KSNOWIBYSA-N
MW504.65 g/mol
LogP2.21
Rot. Bonds14

About N-[(2S,3R)-3-hydroxy-4-[[(2S)-2-hydroxypropyl]-(3-methylphenyl)sulfonylamino]-1-phenylbutan-2-yl]-4-oxohexanamide

N-[(2S,3R)-3-hydroxy-4-[[(2S)-2-hydroxypropyl]-(3-methylphenyl)sulfonylamino]-1-phenylbutan-2-yl]-4-oxohexanamide (PubChem CID 58358970) has the molecular formula C26H36N2O6S and a molecular weight of 504.65 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-4-[[(2S)-2-hydroxypropyl]-(3-methylphenyl)sulfonylamino]-1-phenylbutan-2-yl]-4-oxohexanamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-hydroxy-4-[[(2S)-2-hydroxypropyl]-(3-methylphenyl)sulfonylamino]-1-phenylbutan-2-yl]-4-oxohexanamide
PubChem CID58358970
Molecular FormulaC26H36N2O6S
Molecular Weight504.65 g/mol
Exact Mass504.23
IUPAC NameN-[(2S,3R)-3-hydroxy-4-[[(2S)-2-hydroxypropyl]-(3-methylphenyl)sulfonylamino]-1-phenylbutan-2-yl]-4-oxohexanamide
SMILESCCC(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(C[C@H](C)O)S(=O)(=O)c1cccc(C)c1
InChIInChI=1S/C26H36N2O6S/c1-4-22(30)13-14-26(32)27-24(16-21-10-6-5-7-11-21)25(31)18-28(17-20(3)29)35(33,34)23-12-8-9-19(2)15-23/h5-12,15,20,24-25,29,31H,4,13-14,16-18H2,1-3H3,(H,27,32)/t20-,24-,25+/m0/s1
InChIKeyOIAGSEPSAIBING-KSNOWIBYSA-N
XLogP2.21
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.65
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S,3R)-3-hydroxy-4-[[(2S)-2-methylbutyl]-(4-methylphenyl)sulfonylamino]-1-phenylbutan-2-yl]-4-oxohexanamide
CID 58359231
N-[(2S,3R)-4-[furan-2-ylsulfonyl(2-hydroxypropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-4-oxohexanamide
CID 58359138
N-[4-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]benzamide
CID 21060799
N'-[(2S,3R)-4-[cyclopropylmethyl-(3-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-N-methylbutanediamide
CID 15947593
(2S)-2-acetamido-N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide
CID 58359226
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
tert-butyl N-[(2S)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 59412309
N-(2-hydroxypropyl)-N,3-dimethylbenzenesulfonamide
CID 62335007
[4-[1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 141132858
tert-butyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(3-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
CID 101151477
benzyl N-[(2S,3R)-4-[benzenesulfonyl(propyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 10300405

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-hydroxy-4-[[(2S)-2-hydroxypropyl]-(3-methylphenyl)sulfonylamino]-1-phenylbutan-2-yl]-4-oxohexanamide?
The IUPAC name of N-[(2S,3R)-3-hydroxy-4-[[(2S)-2-hydroxypropyl]-(3-methylphenyl)sulfonylamino]-1-phenylbutan-2-yl]-4-oxohexanamide (CID 58358970) is N-[(2S,3R)-3-hydroxy-4-[[(2S)-2-hydroxypropyl]-(3-methylphenyl)sulfonylamino]-1-phenylbutan-2-yl]-4-oxohexanamide.
What is the SMILES notation for N-[(2S,3R)-3-hydroxy-4-[[(2S)-2-hydroxypropyl]-(3-methylphenyl)sulfonylamino]-1-phenylbutan-2-yl]-4-oxohexanamide?
The canonical SMILES for N-[(2S,3R)-3-hydroxy-4-[[(2S)-2-hydroxypropyl]-(3-methylphenyl)sulfonylamino]-1-phenylbutan-2-yl]-4-oxohexanamide is CCC(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(C[C@H](C)O)S(=O)(=O)c1cccc(C)c1.
What is the InChIKey of N-[(2S,3R)-3-hydroxy-4-[[(2S)-2-hydroxypropyl]-(3-methylphenyl)sulfonylamino]-1-phenylbutan-2-yl]-4-oxohexanamide?
The InChIKey is OIAGSEPSAIBING-KSNOWIBYSA-N. The full InChI is InChI=1S/C26H36N2O6S/c1-4-22(30)13-14-26(32)27-24(16-21-10-6-5-7-11-21)25(31)18-28(17-20(3)29)35(33,34)23-12-8-9-19(2)15-23/h5-12,15,20,24-25,29,31H,4,13-14,16-18H2,1-3H3,(H,27,32)/t20-,24-,25+/m0/s1.
What are the key properties of N-[(2S,3R)-3-hydroxy-4-[[(2S)-2-hydroxypropyl]-(3-methylphenyl)sulfonylamino]-1-phenylbutan-2-yl]-4-oxohexanamide?
N-[(2S,3R)-3-hydroxy-4-[[(2S)-2-hydroxypropyl]-(3-methylphenyl)sulfonylamino]-1-phenylbutan-2-yl]-4-oxohexanamide has a molecular weight of 504.65 g/mol, XLogP of 2.21, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-3-hydroxy-4-[[(2S)-2-hydroxypropyl]-(3-methylphenyl)sulfonylamino]-1-phenylbutan-2-yl]-4-oxohexanamide is sourced from PubChem (CID 58358970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).