tert-butyl N-[(1S,3R)-3-[10-(4-methoxyphenyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclohexyl]carbamate

C33H37N5O5S — CID 140565771

IUPACtert-butyl N-[(1S,3R)-3-[10-(4-methoxyphenyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclohexyl]carbamate
SMILESCOc1ccc(-c2nc([C@@H]3CCC[C@H](NC(=O)OC(C)(C)C)C3)n3c2cnc2c3ccn2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C33H37N5O5S/c1-21-9-15-26(16-10-21)44(40,41)37-18-17-27-31(37)34-20-28-29(22-11-13-25(42-5)14-12-22)36-30(38(27)28)23-7-6-8-24(19-23)35-32(39)43-33(2,3)4/h9-18,20,23-24H,6-8,19H2,1-5H3,(H,35,39)/t23-,24+/m1/s1
InChIKeyCDNDSWGLBKXUBI-RPWUZVMVSA-N
MW615.76 g/mol
LogP6.46
Rot. Bonds6

About tert-butyl N-[(1S,3R)-3-[10-(4-methoxyphenyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclohexyl]carbamate

tert-butyl N-[(1S,3R)-3-[10-(4-methoxyphenyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclohexyl]carbamate (PubChem CID 140565771) has the molecular formula C33H37N5O5S and a molecular weight of 615.76 g/mol. Its IUPAC name is tert-butyl N-[(1S,3R)-3-[10-(4-methoxyphenyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,3R)-3-[10-(4-methoxyphenyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclohexyl]carbamate
PubChem CID140565771
Molecular FormulaC33H37N5O5S
Molecular Weight615.76 g/mol
Exact Mass615.25
IUPAC Nametert-butyl N-[(1S,3R)-3-[10-(4-methoxyphenyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclohexyl]carbamate
SMILESCOc1ccc(-c2nc([C@@H]3CCC[C@H](NC(=O)OC(C)(C)C)C3)n3c2cnc2c3ccn2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C33H37N5O5S/c1-21-9-15-26(16-10-21)44(40,41)37-18-17-27-31(37)34-20-28-29(22-11-13-25(42-5)14-12-22)36-30(38(27)28)23-7-6-8-24(19-23)35-32(39)43-33(2,3)4/h9-18,20,23-24H,6-8,19H2,1-5H3,(H,35,39)/t23-,24+/m1/s1
InChIKeyCDNDSWGLBKXUBI-RPWUZVMVSA-N
XLogP6.46
TPSA116.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.76
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[(1S,3R)-3-[10-(4-methoxyphenyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclohexyl]carbamate with MolForge

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Related Compounds

3-[12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]-5-methoxyindole-1-carboxylic acid
CID 67363479
tert-butyl 2-(hydroxymethyl)-4-[[10-(4-methoxyphenyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methyl]piperazine-1-carboxylate
CID 123553522
[1-acetyl-5-[5-(4-methylphenyl)sulfonyl-10-[4-(propan-2-ylamino)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate
CID 123738837
3-[12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]prop-2-enoic acid
CID 67216831
tert-butyl N-[(1S,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]carbamate;tert-butyl N-[(1S,3R)-3-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]cyclopentyl]carbamate;tert-butyl N-[(1S,3R)-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]carbamate
CID 158454667
tert-butyl N-[3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]carbamate;tert-butyl N-[3-ethyl-4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]cyclopentyl]carbamate
CID 161450966
2-[10-(4-methoxyphenyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-N,N-dimethylethanamine
CID 67362782
ethyl 3-[12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]prop-2-enoate
CID 76772228
2-[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 67362516
3-methoxy-N-[(1S,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]benzenesulfonamide
CID 118481468
[1-acetyl-5-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] ethanimidate
CID 123152597
tert-butyl N-[(3R)-1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]carbamate
CID 129395712

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,3R)-3-[10-(4-methoxyphenyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,3R)-3-[10-(4-methoxyphenyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclohexyl]carbamate (CID 140565771) is tert-butyl N-[(1S,3R)-3-[10-(4-methoxyphenyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,3R)-3-[10-(4-methoxyphenyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,3R)-3-[10-(4-methoxyphenyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclohexyl]carbamate is COc1ccc(-c2nc([C@@H]3CCC[C@H](NC(=O)OC(C)(C)C)C3)n3c2cnc2c3ccn2S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of tert-butyl N-[(1S,3R)-3-[10-(4-methoxyphenyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclohexyl]carbamate?
The InChIKey is CDNDSWGLBKXUBI-RPWUZVMVSA-N. The full InChI is InChI=1S/C33H37N5O5S/c1-21-9-15-26(16-10-21)44(40,41)37-18-17-27-31(37)34-20-28-29(22-11-13-25(42-5)14-12-22)36-30(38(27)28)23-7-6-8-24(19-23)35-32(39)43-33(2,3)4/h9-18,20,23-24H,6-8,19H2,1-5H3,(H,35,39)/t23-,24+/m1/s1.
What are the key properties of tert-butyl N-[(1S,3R)-3-[10-(4-methoxyphenyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclohexyl]carbamate?
tert-butyl N-[(1S,3R)-3-[10-(4-methoxyphenyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclohexyl]carbamate has a molecular weight of 615.76 g/mol, XLogP of 6.46, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,3R)-3-[10-(4-methoxyphenyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclohexyl]carbamate is sourced from PubChem (CID 140565771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).