[(2R,3S)-7-(carboxyamino)-3-[[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-5-methylanilino]methyl]-5,5-dimethylheptan-2-yl]carbamic acid

C30H41ClN6O8S2 — CID 146630067

IUPAC[(2R,3S)-7-(carboxyamino)-3-[[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-5-methylanilino]methyl]-5,5-dimethylheptan-2-yl]carbamic acid
SMILESCOc1ccc(CN(c2ncns2)S(=O)(=O)c2cc(Cl)c(NC[C@H](CC(C)(C)CCNC(=O)O)[C@@H](C)NC(=O)O)cc2C)c(OC)c1
InChIInChI=1S/C30H41ClN6O8S2/c1-18-11-24(33-15-21(19(2)36-29(40)41)14-30(3,4)9-10-32-28(38)39)23(31)13-26(18)47(42,43)37(27-34-17-35-46-27)16-20-7-8-22(44-5)12-25(20)45-6/h7-8,11-13,17,19,21,32-33,36H,9-10,14-16H2,1-6H3,(H,38,39)(H,40,41)/t19-,21+/m1/s1
InChIKeyOWEPKOIVMDJGPP-CTNGQTDRSA-N
MW713.28 g/mol
LogP5.67
Rot. Bonds17

About [(2R,3S)-7-(carboxyamino)-3-[[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-5-methylanilino]methyl]-5,5-dimethylheptan-2-yl]carbamic acid

[(2R,3S)-7-(carboxyamino)-3-[[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-5-methylanilino]methyl]-5,5-dimethylheptan-2-yl]carbamic acid (PubChem CID 146630067) has the molecular formula C30H41ClN6O8S2 and a molecular weight of 713.28 g/mol. Its IUPAC name is [(2R,3S)-7-(carboxyamino)-3-[[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-5-methylanilino]methyl]-5,5-dimethylheptan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2R,3S)-7-(carboxyamino)-3-[[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-5-methylanilino]methyl]-5,5-dimethylheptan-2-yl]carbamic acid
PubChem CID146630067
Molecular FormulaC30H41ClN6O8S2
Molecular Weight713.28 g/mol
Exact Mass712.21
IUPAC Name[(2R,3S)-7-(carboxyamino)-3-[[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-5-methylanilino]methyl]-5,5-dimethylheptan-2-yl]carbamic acid
SMILESCOc1ccc(CN(c2ncns2)S(=O)(=O)c2cc(Cl)c(NC[C@H](CC(C)(C)CCNC(=O)O)[C@@H](C)NC(=O)O)cc2C)c(OC)c1
InChIInChI=1S/C30H41ClN6O8S2/c1-18-11-24(33-15-21(19(2)36-29(40)41)14-30(3,4)9-10-32-28(38)39)23(31)13-26(18)47(42,43)37(27-34-17-35-46-27)16-20-7-8-22(44-5)12-25(20)45-6/h7-8,11-13,17,19,21,32-33,36H,9-10,14-16H2,1-6H3,(H,38,39)(H,40,41)/t19-,21+/m1/s1
InChIKeyOWEPKOIVMDJGPP-CTNGQTDRSA-N
XLogP5.67
TPSA192.31 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.28
LogP ≤ 55.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze [(2R,3S)-7-(carboxyamino)-3-[[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-5-methylanilino]methyl]-5,5-dimethylheptan-2-yl]carbamic acid with MolForge

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Related Compounds

[7-(carboxyamino)-3-[[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-5-methylanilino]methyl]-5,5-dimethylheptan-2-yl]carbamic acid
CID 146630068
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-fluoro-2-methyl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 146629958
tert-butyl N-[(2R,3S)-5-[[(R)-tert-butylsulfinyl]amino]-3-[[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-5-fluoroanilino]methyl]-6,6,6-trifluorohexan-2-yl]carbamate
CID 162425766
2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-5-fluorobenzoic acid
CID 156703283
tert-butyl N-[4-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-5-fluoroanilino]butyl]-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 129258062
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[[(1S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methylamino]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 118109227
3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 59436534
4-(bromomethyl)-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 135284123
1-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]phenyl]ethyl methanesulfonate
CID 135284311
tert-butyl (2S)-2-[[4-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-5-fluoroanilino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]azetidine-1-carboxylate
CID 129251646
2,4,5-trifluoro-N-[(4-methoxy-2-methylphenyl)methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 67966730
ethyl 3-[4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-2,5-difluorophenoxy]-5-(trifluoromethyl)benzoate
CID 118342844

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-7-(carboxyamino)-3-[[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-5-methylanilino]methyl]-5,5-dimethylheptan-2-yl]carbamic acid?
The IUPAC name of [(2R,3S)-7-(carboxyamino)-3-[[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-5-methylanilino]methyl]-5,5-dimethylheptan-2-yl]carbamic acid (CID 146630067) is [(2R,3S)-7-(carboxyamino)-3-[[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-5-methylanilino]methyl]-5,5-dimethylheptan-2-yl]carbamic acid.
What is the SMILES notation for [(2R,3S)-7-(carboxyamino)-3-[[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-5-methylanilino]methyl]-5,5-dimethylheptan-2-yl]carbamic acid?
The canonical SMILES for [(2R,3S)-7-(carboxyamino)-3-[[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-5-methylanilino]methyl]-5,5-dimethylheptan-2-yl]carbamic acid is COc1ccc(CN(c2ncns2)S(=O)(=O)c2cc(Cl)c(NC[C@H](CC(C)(C)CCNC(=O)O)[C@@H](C)NC(=O)O)cc2C)c(OC)c1.
What is the InChIKey of [(2R,3S)-7-(carboxyamino)-3-[[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-5-methylanilino]methyl]-5,5-dimethylheptan-2-yl]carbamic acid?
The InChIKey is OWEPKOIVMDJGPP-CTNGQTDRSA-N. The full InChI is InChI=1S/C30H41ClN6O8S2/c1-18-11-24(33-15-21(19(2)36-29(40)41)14-30(3,4)9-10-32-28(38)39)23(31)13-26(18)47(42,43)37(27-34-17-35-46-27)16-20-7-8-22(44-5)12-25(20)45-6/h7-8,11-13,17,19,21,32-33,36H,9-10,14-16H2,1-6H3,(H,38,39)(H,40,41)/t19-,21+/m1/s1.
What are the key properties of [(2R,3S)-7-(carboxyamino)-3-[[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-5-methylanilino]methyl]-5,5-dimethylheptan-2-yl]carbamic acid?
[(2R,3S)-7-(carboxyamino)-3-[[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-5-methylanilino]methyl]-5,5-dimethylheptan-2-yl]carbamic acid has a molecular weight of 713.28 g/mol, XLogP of 5.67, 17 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-7-(carboxyamino)-3-[[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-5-methylanilino]methyl]-5,5-dimethylheptan-2-yl]carbamic acid is sourced from PubChem (CID 146630067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).