[(2S,3R)-8-cyano-4-[[3-(dimethylamino)phenyl]sulfonylamino]-3-hydroxy-6,6-dimethyl-1-phenyloctan-2-yl]carbamic acid

C26H36N4O5S — CID 67091954

IUPAC[(2S,3R)-8-cyano-4-[[3-(dimethylamino)phenyl]sulfonylamino]-3-hydroxy-6,6-dimethyl-1-phenyloctan-2-yl]carbamic acid
SMILESCN(C)c1cccc(S(=O)(=O)NC(CC(C)(C)CCC#N)[C@H](O)[C@H](Cc2ccccc2)NC(=O)O)c1
InChIInChI=1S/C26H36N4O5S/c1-26(2,14-9-15-27)18-23(29-36(34,35)21-13-8-12-20(17-21)30(3)4)24(31)22(28-25(32)33)16-19-10-6-5-7-11-19/h5-8,10-13,17,22-24,28-29,31H,9,14,16,18H2,1-4H3,(H,32,33)/t22-,23?,24+/m0/s1
InChIKeySIINHOIBGSMPQY-LIDAZEJRSA-N
MW516.66 g/mol
LogP3.36
Rot. Bonds13

About [(2S,3R)-8-cyano-4-[[3-(dimethylamino)phenyl]sulfonylamino]-3-hydroxy-6,6-dimethyl-1-phenyloctan-2-yl]carbamic acid

[(2S,3R)-8-cyano-4-[[3-(dimethylamino)phenyl]sulfonylamino]-3-hydroxy-6,6-dimethyl-1-phenyloctan-2-yl]carbamic acid (PubChem CID 67091954) has the molecular formula C26H36N4O5S and a molecular weight of 516.66 g/mol. Its IUPAC name is [(2S,3R)-8-cyano-4-[[3-(dimethylamino)phenyl]sulfonylamino]-3-hydroxy-6,6-dimethyl-1-phenyloctan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S,3R)-8-cyano-4-[[3-(dimethylamino)phenyl]sulfonylamino]-3-hydroxy-6,6-dimethyl-1-phenyloctan-2-yl]carbamic acid
PubChem CID67091954
Molecular FormulaC26H36N4O5S
Molecular Weight516.66 g/mol
Exact Mass516.24
IUPAC Name[(2S,3R)-8-cyano-4-[[3-(dimethylamino)phenyl]sulfonylamino]-3-hydroxy-6,6-dimethyl-1-phenyloctan-2-yl]carbamic acid
SMILESCN(C)c1cccc(S(=O)(=O)NC(CC(C)(C)CCC#N)[C@H](O)[C@H](Cc2ccccc2)NC(=O)O)c1
InChIInChI=1S/C26H36N4O5S/c1-26(2,14-9-15-27)18-23(29-36(34,35)21-13-8-12-20(17-21)30(3)4)24(31)22(28-25(32)33)16-19-10-6-5-7-11-19/h5-8,10-13,17,22-24,28-29,31H,9,14,16,18H2,1-4H3,(H,32,33)/t22-,23?,24+/m0/s1
InChIKeySIINHOIBGSMPQY-LIDAZEJRSA-N
XLogP3.36
TPSA142.76 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.66
LogP ≤ 53.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze [(2S,3R)-8-cyano-4-[[3-(dimethylamino)phenyl]sulfonylamino]-3-hydroxy-6,6-dimethyl-1-phenyloctan-2-yl]carbamic acid with MolForge

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Related Compounds

[(2S,3S)-4-[(4-cyano-2,2-dimethylbutyl)-(3-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 68932933
[4-[(4-cyano-2,2-dimethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 22996389
4-[[3-(dimethylamino)phenyl]sulfonylamino]-5-phenylpentanoic acid
CID 120605787
[(2S,3R)-4-cyclopentyloxy-3-hydroxy-4-[(3-hydroxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamic acid
CID 154310813
(2S)-2-(benzenesulfonamido)-N-[[3-(dimethylamino)phenyl]methyl]propanamide
CID 60608615
tert-butyl N-[4-[(4-cyano-2,2-dimethylbutyl)-(4-methylphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 20706750
[(2S)-1-(dimethylamino)-1-hydroxy-3-phenylpropan-2-yl]carbamic acid
CID 167060741
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-9-(dimethylcarbamoylamino)-3-hydroxy-4-[(4-methoxyphenyl)sulfonylamino]-6,6-dimethyl-1-phenylnonan-2-yl]carbamate
CID 67091948
[(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-(3-aminophenyl)sulfonyl-4-[(4-cyano-2,2-dimethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 69313921
tert-butyl N-[(2S)-4-[(5-cyano-2,2-dimethylpentyl)-(4-methylphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 59093395
3-cyano-N-(1-phenylpropan-2-yl)benzenesulfonamide
CID 63010767
3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan;4,4-dimethylpentanenitrile;(3-hydroxy-1-phenylpentan-2-yl)carbamic acid
CID 142011980

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-8-cyano-4-[[3-(dimethylamino)phenyl]sulfonylamino]-3-hydroxy-6,6-dimethyl-1-phenyloctan-2-yl]carbamic acid?
The IUPAC name of [(2S,3R)-8-cyano-4-[[3-(dimethylamino)phenyl]sulfonylamino]-3-hydroxy-6,6-dimethyl-1-phenyloctan-2-yl]carbamic acid (CID 67091954) is [(2S,3R)-8-cyano-4-[[3-(dimethylamino)phenyl]sulfonylamino]-3-hydroxy-6,6-dimethyl-1-phenyloctan-2-yl]carbamic acid.
What is the SMILES notation for [(2S,3R)-8-cyano-4-[[3-(dimethylamino)phenyl]sulfonylamino]-3-hydroxy-6,6-dimethyl-1-phenyloctan-2-yl]carbamic acid?
The canonical SMILES for [(2S,3R)-8-cyano-4-[[3-(dimethylamino)phenyl]sulfonylamino]-3-hydroxy-6,6-dimethyl-1-phenyloctan-2-yl]carbamic acid is CN(C)c1cccc(S(=O)(=O)NC(CC(C)(C)CCC#N)[C@H](O)[C@H](Cc2ccccc2)NC(=O)O)c1.
What is the InChIKey of [(2S,3R)-8-cyano-4-[[3-(dimethylamino)phenyl]sulfonylamino]-3-hydroxy-6,6-dimethyl-1-phenyloctan-2-yl]carbamic acid?
The InChIKey is SIINHOIBGSMPQY-LIDAZEJRSA-N. The full InChI is InChI=1S/C26H36N4O5S/c1-26(2,14-9-15-27)18-23(29-36(34,35)21-13-8-12-20(17-21)30(3)4)24(31)22(28-25(32)33)16-19-10-6-5-7-11-19/h5-8,10-13,17,22-24,28-29,31H,9,14,16,18H2,1-4H3,(H,32,33)/t22-,23?,24+/m0/s1.
What are the key properties of [(2S,3R)-8-cyano-4-[[3-(dimethylamino)phenyl]sulfonylamino]-3-hydroxy-6,6-dimethyl-1-phenyloctan-2-yl]carbamic acid?
[(2S,3R)-8-cyano-4-[[3-(dimethylamino)phenyl]sulfonylamino]-3-hydroxy-6,6-dimethyl-1-phenyloctan-2-yl]carbamic acid has a molecular weight of 516.66 g/mol, XLogP of 3.36, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-8-cyano-4-[[3-(dimethylamino)phenyl]sulfonylamino]-3-hydroxy-6,6-dimethyl-1-phenyloctan-2-yl]carbamic acid is sourced from PubChem (CID 67091954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).