tert-butyl 3-[4-[[4-(1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl)-2-methyl-2-phenylbutyl]-methylsulfamoyl]phenyl]propanoate

C33H48N2O4S — CID 158513943

IUPACtert-butyl 3-[4-[[4-(1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl)-2-methyl-2-phenylbutyl]-methylsulfamoyl]phenyl]propanoate
SMILESCN(CC(C)(CCN1CCC2CCCC2C1)c1ccccc1)S(=O)(=O)c1ccc(CCC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C33H48N2O4S/c1-32(2,3)39-31(36)19-16-26-14-17-30(18-15-26)40(37,38)34(5)25-33(4,29-12-7-6-8-13-29)21-23-35-22-20-27-10-9-11-28(27)24-35/h6-8,12-15,17-18,27-28H,9-11,16,19-25H2,1-5H3
InChIKeyHLJZXSCNXBGOMQ-UHFFFAOYSA-N
MW568.82 g/mol
LogP6.05
Rot. Bonds11

About tert-butyl 3-[4-[[4-(1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl)-2-methyl-2-phenylbutyl]-methylsulfamoyl]phenyl]propanoate

tert-butyl 3-[4-[[4-(1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl)-2-methyl-2-phenylbutyl]-methylsulfamoyl]phenyl]propanoate (PubChem CID 158513943) has the molecular formula C33H48N2O4S and a molecular weight of 568.82 g/mol. Its IUPAC name is tert-butyl 3-[4-[[4-(1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl)-2-methyl-2-phenylbutyl]-methylsulfamoyl]phenyl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[4-[[4-(1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl)-2-methyl-2-phenylbutyl]-methylsulfamoyl]phenyl]propanoate
PubChem CID158513943
Molecular FormulaC33H48N2O4S
Molecular Weight568.82 g/mol
Exact Mass568.33
IUPAC Nametert-butyl 3-[4-[[4-(1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl)-2-methyl-2-phenylbutyl]-methylsulfamoyl]phenyl]propanoate
SMILESCN(CC(C)(CCN1CCC2CCCC2C1)c1ccccc1)S(=O)(=O)c1ccc(CCC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C33H48N2O4S/c1-32(2,3)39-31(36)19-16-26-14-17-30(18-15-26)40(37,38)34(5)25-33(4,29-12-7-6-8-13-29)21-23-35-22-20-27-10-9-11-28(27)24-35/h6-8,12-15,17-18,27-28H,9-11,16,19-25H2,1-5H3
InChIKeyHLJZXSCNXBGOMQ-UHFFFAOYSA-N
XLogP6.05
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.82
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[4-[[4-(1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl)-2-methyl-2-phenylbutyl]-methylsulfamoyl]phenyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl)-2-methyl-2-phenylbutyl]-N-methylbenzenesulfonamide
CID 6320583
tert-butyl (1S,5R)-3-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenylbutyl]-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate
CID 90323145
N-[(2S)-4-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl)-2-methyl-2-phenylbutyl]-N-methylbenzenesulfonamide
CID 5275836
(7aR)-5-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenylbutyl]-N-[(1S)-1-naphthalen-1-ylethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxamide
CID 90322569
3-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenylbutyl]piperidin-4-yl]propyl-benzylcarbamic acid
CID 57371988
benzyl 4-[[1-[4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenylbutyl]piperidin-4-yl]amino]but-2-enoate
CID 70153397
benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-(3-fluorophenyl)-3-methylbutyl]piperidin-4-yl]-N-prop-2-enylcarbamate
CID 22894066
(4-nitrophenyl)methyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-methyl-3-thiophen-3-ylbutyl]piperidin-4-yl]-N-(2-hydroxyethyl)carbamate
CID 3006654
N,N-dimethyl-4-[1-(2-phenylethyl)pyrrolidin-3-yl]piperidine-1-sulfonamide
CID 45245585
3-[4-[methyl-(1-methyl-2-oxopyrrolidin-3-yl)sulfamoyl]phenyl]propanoic acid
CID 167782696
2-[4-(benzenesulfonyl)-4-methylpentyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 11175949
(4-nitrophenyl)methyl N-[8-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenylbutyl]-8-azabicyclo[3.2.1]octan-3-yl]-N-prop-2-enylcarbamate
CID 90323132

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[[4-(1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl)-2-methyl-2-phenylbutyl]-methylsulfamoyl]phenyl]propanoate?
The IUPAC name of tert-butyl 3-[4-[[4-(1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl)-2-methyl-2-phenylbutyl]-methylsulfamoyl]phenyl]propanoate (CID 158513943) is tert-butyl 3-[4-[[4-(1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl)-2-methyl-2-phenylbutyl]-methylsulfamoyl]phenyl]propanoate.
What is the SMILES notation for tert-butyl 3-[4-[[4-(1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl)-2-methyl-2-phenylbutyl]-methylsulfamoyl]phenyl]propanoate?
The canonical SMILES for tert-butyl 3-[4-[[4-(1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl)-2-methyl-2-phenylbutyl]-methylsulfamoyl]phenyl]propanoate is CN(CC(C)(CCN1CCC2CCCC2C1)c1ccccc1)S(=O)(=O)c1ccc(CCC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 3-[4-[[4-(1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl)-2-methyl-2-phenylbutyl]-methylsulfamoyl]phenyl]propanoate?
The InChIKey is HLJZXSCNXBGOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48N2O4S/c1-32(2,3)39-31(36)19-16-26-14-17-30(18-15-26)40(37,38)34(5)25-33(4,29-12-7-6-8-13-29)21-23-35-22-20-27-10-9-11-28(27)24-35/h6-8,12-15,17-18,27-28H,9-11,16,19-25H2,1-5H3.
What are the key properties of tert-butyl 3-[4-[[4-(1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl)-2-methyl-2-phenylbutyl]-methylsulfamoyl]phenyl]propanoate?
tert-butyl 3-[4-[[4-(1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl)-2-methyl-2-phenylbutyl]-methylsulfamoyl]phenyl]propanoate has a molecular weight of 568.82 g/mol, XLogP of 6.05, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[[4-(1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl)-2-methyl-2-phenylbutyl]-methylsulfamoyl]phenyl]propanoate is sourced from PubChem (CID 158513943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).