[(2S,3S)-4-[(4-cyano-2,2-dimethylbutyl)-(3-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid

C25H33N3O6S — CID 68932933

IUPAC[(2S,3S)-4-[(4-cyano-2,2-dimethylbutyl)-(3-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
SMILESCOc1cccc(S(=O)(=O)N(C[C@H](O)[C@H](Cc2ccccc2)NC(=O)O)CC(C)(C)CCC#N)c1
InChIInChI=1S/C25H33N3O6S/c1-25(2,13-8-14-26)18-28(35(32,33)21-12-7-11-20(16-21)34-3)17-23(29)22(27-24(30)31)15-19-9-5-4-6-10-19/h4-7,9-12,16,22-23,27,29H,8,13,15,17-18H2,1-3H3,(H,30,31)/t22-,23-/m0/s1
InChIKeyXYAXBUMTENEFFN-GOTSBHOMSA-N
MW503.62 g/mol
LogP3.26
Rot. Bonds13

About [(2S,3S)-4-[(4-cyano-2,2-dimethylbutyl)-(3-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid

[(2S,3S)-4-[(4-cyano-2,2-dimethylbutyl)-(3-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid (PubChem CID 68932933) has the molecular formula C25H33N3O6S and a molecular weight of 503.62 g/mol. Its IUPAC name is [(2S,3S)-4-[(4-cyano-2,2-dimethylbutyl)-(3-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S,3S)-4-[(4-cyano-2,2-dimethylbutyl)-(3-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
PubChem CID68932933
Molecular FormulaC25H33N3O6S
Molecular Weight503.62 g/mol
Exact Mass503.21
IUPAC Name[(2S,3S)-4-[(4-cyano-2,2-dimethylbutyl)-(3-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
SMILESCOc1cccc(S(=O)(=O)N(C[C@H](O)[C@H](Cc2ccccc2)NC(=O)O)CC(C)(C)CCC#N)c1
InChIInChI=1S/C25H33N3O6S/c1-25(2,13-8-14-26)18-28(35(32,33)21-12-7-11-20(16-21)34-3)17-23(29)22(27-24(30)31)15-19-9-5-4-6-10-19/h4-7,9-12,16,22-23,27,29H,8,13,15,17-18H2,1-3H3,(H,30,31)/t22-,23-/m0/s1
InChIKeyXYAXBUMTENEFFN-GOTSBHOMSA-N
XLogP3.26
TPSA139.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.62
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [(2S,3S)-4-[(4-cyano-2,2-dimethylbutyl)-(3-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid with MolForge

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Related Compounds

tert-butyl N-[4-[(4-cyano-2,2-dimethylbutyl)-(4-methylphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 20706750
tert-butyl N-[(2S)-4-[(5-cyano-2,2-dimethylpentyl)-(4-methylphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 59093395
[(2S,3S)-4-[1,3-benzodioxol-5-ylsulfonyl-[7-[[(cyanoamino)-phenoxymethylidene]amino]-2,2-dimethylheptyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 87781338
N'-[(2S,3R)-4-[cyclopropylmethyl-(3-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-N-methylbutanediamide
CID 15947593
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-cyano-2,2-dimethylbutyl)-(4-nitrophenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 21356731
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[(4-cyano-2,2-dimethylbutyl)-(4-hydroxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 20706529
methyl (3S)-3-[[(3R)-3-hydroxy-4-[(3-methoxyphenyl)sulfonyl-[(2R)-2-methylbutyl]amino]-1-phenylbutan-2-yl]carbamoyloxy]butanoate
CID 145483946
[4-[(4-cyano-2,2-dimethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 22996389
2-[(1S)-cyclopent-2-en-1-yl]-N-[(2S,3R)-4-[cyclopropylmethyl-(3-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]acetamide
CID 15947689
[(2S,3R)-8-cyano-4-[[3-(dimethylamino)phenyl]sulfonylamino]-3-hydroxy-6,6-dimethyl-1-phenyloctan-2-yl]carbamic acid
CID 67091954
[(2R)-2-acetamido-3-amino-3-oxopropyl] N-[(3R)-4-[2-ethylbutyl-(3-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 145483873
tert-butyl N-[3-[[(2S,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(5-cyano-2,2-dimethylpentyl)sulfamoyl]phenyl]-N-methylcarbamate
CID 67091938

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-4-[(4-cyano-2,2-dimethylbutyl)-(3-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
The IUPAC name of [(2S,3S)-4-[(4-cyano-2,2-dimethylbutyl)-(3-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid (CID 68932933) is [(2S,3S)-4-[(4-cyano-2,2-dimethylbutyl)-(3-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid.
What is the SMILES notation for [(2S,3S)-4-[(4-cyano-2,2-dimethylbutyl)-(3-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
The canonical SMILES for [(2S,3S)-4-[(4-cyano-2,2-dimethylbutyl)-(3-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid is COc1cccc(S(=O)(=O)N(C[C@H](O)[C@H](Cc2ccccc2)NC(=O)O)CC(C)(C)CCC#N)c1.
What is the InChIKey of [(2S,3S)-4-[(4-cyano-2,2-dimethylbutyl)-(3-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
The InChIKey is XYAXBUMTENEFFN-GOTSBHOMSA-N. The full InChI is InChI=1S/C25H33N3O6S/c1-25(2,13-8-14-26)18-28(35(32,33)21-12-7-11-20(16-21)34-3)17-23(29)22(27-24(30)31)15-19-9-5-4-6-10-19/h4-7,9-12,16,22-23,27,29H,8,13,15,17-18H2,1-3H3,(H,30,31)/t22-,23-/m0/s1.
What are the key properties of [(2S,3S)-4-[(4-cyano-2,2-dimethylbutyl)-(3-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
[(2S,3S)-4-[(4-cyano-2,2-dimethylbutyl)-(3-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid has a molecular weight of 503.62 g/mol, XLogP of 3.26, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-4-[(4-cyano-2,2-dimethylbutyl)-(3-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid is sourced from PubChem (CID 68932933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).