tert-butyl 2-[(1S,3R)-3-[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]acetate

C35H40N4O5S — CID 58381992

IUPACtert-butyl 2-[(1S,3R)-3-[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]acetate
SMILESCc1ccc(S(=O)(=O)n2ccc3c2ncc2c(-c4ccc(C(C)(C)O)cc4)nc([C@@H]4CC[C@H](CC(=O)OC(C)(C)C)C4)n23)cc1
InChIInChI=1S/C35H40N4O5S/c1-22-7-15-27(16-8-22)45(42,43)38-18-17-28-33(38)36-21-29-31(24-11-13-26(14-12-24)35(5,6)41)37-32(39(28)29)25-10-9-23(19-25)20-30(40)44-34(2,3)4/h7-8,11-18,21,23,25,41H,9-10,19-20H2,1-6H3/t23-,25+/m0/s1
InChIKeyFALVXJQPHSFVMX-UKILVPOCSA-N
MW628.80 g/mol
LogP6.74
Rot. Bonds7

About tert-butyl 2-[(1S,3R)-3-[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]acetate

tert-butyl 2-[(1S,3R)-3-[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]acetate (PubChem CID 58381992) has the molecular formula C35H40N4O5S and a molecular weight of 628.80 g/mol. Its IUPAC name is tert-butyl 2-[(1S,3R)-3-[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(1S,3R)-3-[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]acetate
PubChem CID58381992
Molecular FormulaC35H40N4O5S
Molecular Weight628.80 g/mol
Exact Mass628.27
IUPAC Nametert-butyl 2-[(1S,3R)-3-[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]acetate
SMILESCc1ccc(S(=O)(=O)n2ccc3c2ncc2c(-c4ccc(C(C)(C)O)cc4)nc([C@@H]4CC[C@H](CC(=O)OC(C)(C)C)C4)n23)cc1
InChIInChI=1S/C35H40N4O5S/c1-22-7-15-27(16-8-22)45(42,43)38-18-17-28-33(38)36-21-29-31(24-11-13-26(14-12-24)35(5,6)41)37-32(39(28)29)25-10-9-23(19-25)20-30(40)44-34(2,3)4/h7-8,11-18,21,23,25,41H,9-10,19-20H2,1-6H3/t23-,25+/m0/s1
InChIKeyFALVXJQPHSFVMX-UKILVPOCSA-N
XLogP6.74
TPSA115.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.80
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 2-[(1S,3R)-3-[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]acetate with MolForge

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Related Compounds

1-Pyrrolidinecarboxylic acid, 3-(2-((ethoxycarbonyl)(5-((4-methylphenyl)sulfonyl)-5H-pyrrolo(2,3-b)pyrazin-2-yl)amino)acetyl)-4-ethyl-, phenylmethyl ester, (3R,4S)-
CID 129054461
Benzyl (3S,4R)-3-ethyl-4-(3-tosyl-3H-imidazo(1,2-A)pyrrolo(2,3-E)pyrazin-8-YL)pyrrolidine-1-carboxylate
CID 58557844
1-Pyrrolidinecarboxylic acid, 3-(2-(((1,1-dimethylethoxy)carbonyl)(5-((4-methylphenyl)sulfonyl)-5H-pyrrolo(2,3-b)pyrazin-2-yl)amino)acetyl)-4-ethyl-, phenylmethyl ester, (3R,4S)-
CID 86678505
4-[12-Fluoro-8-(4-methylphenyl)sulfonyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoic acid
CID 66696925
2-[3-Fluoro-4-[12-methyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol
CID 67361223
2-[4-[5-(4-Methylphenyl)sulfonyl-12-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol
CID 67362600
ethyl 2-[(1R,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]acetate
CID 67998056
2-[(1R,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]acetic acid
CID 123913864
1-Methyl-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indole-6-carboxylic acid
CID 22477555
9H-fluoren-9-ylmethyl 4-methyl-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]piperidine-1-carboxylate
CID 58009922
9H-fluoren-9-ylmethyl 4-[[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methoxy]butanoate
CID 58382039
2-(2-(3-(4-(2-hydroxypropan-2-yl)phenyl)-6-tosyl-6H-imidazo[1,5-a]pyrrolo[2,3-e]pyrazin-1-yl)benzyl)isoindoline-1,3-dione
CID 58382221

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1S,3R)-3-[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]acetate?
The IUPAC name of tert-butyl 2-[(1S,3R)-3-[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]acetate (CID 58381992) is tert-butyl 2-[(1S,3R)-3-[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]acetate.
What is the SMILES notation for tert-butyl 2-[(1S,3R)-3-[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]acetate?
The canonical SMILES for tert-butyl 2-[(1S,3R)-3-[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]acetate is Cc1ccc(S(=O)(=O)n2ccc3c2ncc2c(-c4ccc(C(C)(C)O)cc4)nc([C@@H]4CC[C@H](CC(=O)OC(C)(C)C)C4)n23)cc1.
What is the InChIKey of tert-butyl 2-[(1S,3R)-3-[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]acetate?
The InChIKey is FALVXJQPHSFVMX-UKILVPOCSA-N. The full InChI is InChI=1S/C35H40N4O5S/c1-22-7-15-27(16-8-22)45(42,43)38-18-17-28-33(38)36-21-29-31(24-11-13-26(14-12-24)35(5,6)41)37-32(39(28)29)25-10-9-23(19-25)20-30(40)44-34(2,3)4/h7-8,11-18,21,23,25,41H,9-10,19-20H2,1-6H3/t23-,25+/m0/s1.
What are the key properties of tert-butyl 2-[(1S,3R)-3-[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]acetate?
tert-butyl 2-[(1S,3R)-3-[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]acetate has a molecular weight of 628.80 g/mol, XLogP of 6.74, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1S,3R)-3-[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]acetate is sourced from PubChem (CID 58381992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).