tert-butyl 6-[10-(benzenesulfonyl)-11-bromo-5-methyl-4-oxo-3-propan-2-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-12-yl]-3-azabicyclo[4.1.0]heptane-3-carboxylate

C29H34BrN5O5S — CID 162432498

IUPACtert-butyl 6-[10-(benzenesulfonyl)-11-bromo-5-methyl-4-oxo-3-propan-2-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-12-yl]-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC(C)n1c(=O)n(C)c2cnc3c(c(C45CCN(C(=O)OC(C)(C)C)CC4C5)c(Br)n3S(=O)(=O)c3ccccc3)c21
InChIInChI=1S/C29H34BrN5O5S/c1-17(2)34-23-20(32(6)26(34)36)15-31-25-21(23)22(24(30)35(25)41(38,39)19-10-8-7-9-11-19)29-12-13-33(16-18(29)14-29)27(37)40-28(3,4)5/h7-11,15,17-18H,12-14,16H2,1-6H3
InChIKeyMNUSSFFLZNLCLW-UHFFFAOYSA-N
MW644.59 g/mol
LogP5.17
Rot. Bonds4

About tert-butyl 6-[10-(benzenesulfonyl)-11-bromo-5-methyl-4-oxo-3-propan-2-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-12-yl]-3-azabicyclo[4.1.0]heptane-3-carboxylate

tert-butyl 6-[10-(benzenesulfonyl)-11-bromo-5-methyl-4-oxo-3-propan-2-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-12-yl]-3-azabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 162432498) has the molecular formula C29H34BrN5O5S and a molecular weight of 644.59 g/mol. Its IUPAC name is tert-butyl 6-[10-(benzenesulfonyl)-11-bromo-5-methyl-4-oxo-3-propan-2-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-12-yl]-3-azabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[10-(benzenesulfonyl)-11-bromo-5-methyl-4-oxo-3-propan-2-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-12-yl]-3-azabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID162432498
Molecular FormulaC29H34BrN5O5S
Molecular Weight644.59 g/mol
Exact Mass643.15
IUPAC Nametert-butyl 6-[10-(benzenesulfonyl)-11-bromo-5-methyl-4-oxo-3-propan-2-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-12-yl]-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC(C)n1c(=O)n(C)c2cnc3c(c(C45CCN(C(=O)OC(C)(C)C)CC4C5)c(Br)n3S(=O)(=O)c3ccccc3)c21
InChIInChI=1S/C29H34BrN5O5S/c1-17(2)34-23-20(32(6)26(34)36)15-31-25-21(23)22(24(30)35(25)41(38,39)19-10-8-7-9-11-19)29-12-13-33(16-18(29)14-29)27(37)40-28(3,4)5/h7-11,15,17-18H,12-14,16H2,1-6H3
InChIKeyMNUSSFFLZNLCLW-UHFFFAOYSA-N
XLogP5.17
TPSA108.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.59
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 6-[10-(benzenesulfonyl)-11-bromo-5-methyl-4-oxo-3-propan-2-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-12-yl]-3-azabicyclo[4.1.0]heptane-3-carboxylate with MolForge

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Related Compounds

tert-butyl 5-(benzenesulfonyl)-4-bromo-10-methyl-11-oxo-3-phenylspiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,3'-pyrrolidine]-1'-carboxylate
CID 164943763
tert-butyl 6-(3-formylphenyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 117045536
tert-butyl 4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]piperidine-1-carboxylate
CID 129139951
tert-butyl 6-propan-2-yl-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 156622241
tert-butyl 3-[1-(benzenesulfonyl)indazol-4-yl]oxypyrrolidine-1-carboxylate
CID 22643433
tert-butyl 6-[4-(7-carbamoylindazol-2-yl)phenyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 118017985
tert-butyl 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]piperidine-1-carboxylate
CID 138973947
tert-butyl (6S)-6-[[(1R)-1-[1-(benzenesulfonyl)pyrrolo[3,2-c]pyridin-2-yl]ethyl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate
CID 170962671
tert-butyl 8-(2-methoxycarbonylphenyl)sulfonyl-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 53484598
tert-butyl 4-(hydroxycarbamoyl)-4-(3-phenoxyphenyl)sulfonylpiperidine-1-carboxylate
CID 22985992
tert-butyl 8-(benzenesulfonylmethyl)-2-azaspiro[4.4]nonane-2-carboxylate
CID 165069048
tert-butyl 4-(2-bromophenyl)sulfonylpiperazine-1-carboxylate
CID 46743486

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[10-(benzenesulfonyl)-11-bromo-5-methyl-4-oxo-3-propan-2-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-12-yl]-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of tert-butyl 6-[10-(benzenesulfonyl)-11-bromo-5-methyl-4-oxo-3-propan-2-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-12-yl]-3-azabicyclo[4.1.0]heptane-3-carboxylate (CID 162432498) is tert-butyl 6-[10-(benzenesulfonyl)-11-bromo-5-methyl-4-oxo-3-propan-2-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-12-yl]-3-azabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for tert-butyl 6-[10-(benzenesulfonyl)-11-bromo-5-methyl-4-oxo-3-propan-2-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-12-yl]-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for tert-butyl 6-[10-(benzenesulfonyl)-11-bromo-5-methyl-4-oxo-3-propan-2-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-12-yl]-3-azabicyclo[4.1.0]heptane-3-carboxylate is CC(C)n1c(=O)n(C)c2cnc3c(c(C45CCN(C(=O)OC(C)(C)C)CC4C5)c(Br)n3S(=O)(=O)c3ccccc3)c21.
What is the InChIKey of tert-butyl 6-[10-(benzenesulfonyl)-11-bromo-5-methyl-4-oxo-3-propan-2-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-12-yl]-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is MNUSSFFLZNLCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34BrN5O5S/c1-17(2)34-23-20(32(6)26(34)36)15-31-25-21(23)22(24(30)35(25)41(38,39)19-10-8-7-9-11-19)29-12-13-33(16-18(29)14-29)27(37)40-28(3,4)5/h7-11,15,17-18H,12-14,16H2,1-6H3.
What are the key properties of tert-butyl 6-[10-(benzenesulfonyl)-11-bromo-5-methyl-4-oxo-3-propan-2-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-12-yl]-3-azabicyclo[4.1.0]heptane-3-carboxylate?
tert-butyl 6-[10-(benzenesulfonyl)-11-bromo-5-methyl-4-oxo-3-propan-2-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-12-yl]-3-azabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 644.59 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[10-(benzenesulfonyl)-11-bromo-5-methyl-4-oxo-3-propan-2-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-12-yl]-3-azabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 162432498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).