tert-butyl N-[(1S,3R,4S)-3-ethyl-4-[8-(2-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

C26H32N6O4S — CID 141255996

IUPACtert-butyl N-[(1S,3R,4S)-3-ethyl-4-[8-(2-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
SMILESCC[C@@H]1C[C@H](NC(=O)OC(C)(C)C)C[C@@H]1c1nnc2c(S(=O)(=O)c3ccccc3C)nc3[nH]ccc3n12
InChIInChI=1S/C26H32N6O4S/c1-6-16-13-17(28-25(33)36-26(3,4)5)14-18(16)22-30-31-23-24(29-21-19(32(22)23)11-12-27-21)37(34,35)20-10-8-7-9-15(20)2/h7-12,16-18,27H,6,13-14H2,1-5H3,(H,28,33)/t16-,17+,18+/m1/s1
InChIKeyHOOXCMXDSWCMRN-SQNIBIBYSA-N
MW524.65 g/mol
LogP4.54
Rot. Bonds5

About tert-butyl N-[(1S,3R,4S)-3-ethyl-4-[8-(2-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,4S)-3-ethyl-4-[8-(2-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 (PubChem CID 141255996) has the molecular formula C26H32N6O4S and a molecular weight of 524.65 g/mol. Its IUPAC name is tert-butyl N-[(1S,3R,4S)-3-ethyl-4-[8-(2-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.

Molecular Properties

Compound Nametert-butyl N-[(1S,3R,4S)-3-ethyl-4-[8-(2-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
PubChem CID141255996
Molecular FormulaC26H32N6O4S
Molecular Weight524.65 g/mol
Exact Mass524.22
IUPAC Nametert-butyl N-[(1S,3R,4S)-3-ethyl-4-[8-(2-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
SMILESCC[C@@H]1C[C@H](NC(=O)OC(C)(C)C)C[C@@H]1c1nnc2c(S(=O)(=O)c3ccccc3C)nc3[nH]ccc3n12
InChIInChI=1S/C26H32N6O4S/c1-6-16-13-17(28-25(33)36-26(3,4)5)14-18(16)22-30-31-23-24(29-21-19(32(22)23)11-12-27-21)37(34,35)20-10-8-7-9-15(20)2/h7-12,16-18,27H,6,13-14H2,1-5H3,(H,28,33)/t16-,17+,18+/m1/s1
InChIKeyHOOXCMXDSWCMRN-SQNIBIBYSA-N
XLogP4.54
TPSA131.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.65
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(1S,3R,4S)-3-ethyl-4-[8-(2-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 with MolForge

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Related Compounds

N-[(1S,3R,4S)-3-ethyl-4-[8-(2-methylphenyl)sulfonyl-10-(2,2,2-trifluoroethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]cyclopropanesulfonamide
CID 156769533
propan-2-yl N-[3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]carbamate
CID 137143300
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
tert-butyl N-(3-ethyl-4-methylcyclopentyl)carbamate;formic acid
CID 174621376
1-(2,2-dichlorocyclopropyl)-N-[3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methanesulfonamide
CID 137072840
tert-butyl N-[3-(2-ethyl-6-methylanilino)cyclobutyl]carbamate
CID 103759544
ethyl 2-[(3R,4S)-3-ethyl-4-[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 129131185
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-[(1R,3S)-3-(benzenesulfonylmethyl)cyclopentyl]carbamate
CID 21109996
N-[(1S,3R,4S)-3-ethyl-4-[10-(2,2,2-trifluoroethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]cyclopropanesulfonamide
CID 58557548
tert-butyl N-[3-[[(1R)-2-hydroxy-1-phenylethyl]amino]cyclobutyl]carbamate
CID 107862559
[(3S)-1-[4-[(1R)-1-hydroxyethyl]-7-(2-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-3-yl] carbamate
CID 175298217

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,3R,4S)-3-ethyl-4-[8-(2-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?
The IUPAC name of tert-butyl N-[(1S,3R,4S)-3-ethyl-4-[8-(2-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 (CID 141255996) is tert-butyl N-[(1S,3R,4S)-3-ethyl-4-[8-(2-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.
What is the SMILES notation for tert-butyl N-[(1S,3R,4S)-3-ethyl-4-[8-(2-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?
The canonical SMILES for tert-butyl N-[(1S,3R,4S)-3-ethyl-4-[8-(2-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 is CC[C@@H]1C[C@H](NC(=O)OC(C)(C)C)C[C@@H]1c1nnc2c(S(=O)(=O)c3ccccc3C)nc3[nH]ccc3n12.
What is the InChIKey of tert-butyl N-[(1S,3R,4S)-3-ethyl-4-[8-(2-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?
The InChIKey is HOOXCMXDSWCMRN-SQNIBIBYSA-N. The full InChI is InChI=1S/C26H32N6O4S/c1-6-16-13-17(28-25(33)36-26(3,4)5)14-18(16)22-30-31-23-24(29-21-19(32(22)23)11-12-27-21)37(34,35)20-10-8-7-9-15(20)2/h7-12,16-18,27H,6,13-14H2,1-5H3,(H,28,33)/t16-,17+,18+/m1/s1.
What are the key properties of tert-butyl N-[(1S,3R,4S)-3-ethyl-4-[8-(2-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,4S)-3-ethyl-4-[8-(2-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 has a molecular weight of 524.65 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,3R,4S)-3-ethyl-4-[8-(2-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 is sourced from PubChem (CID 141255996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).