tert-butyl (1S,5R,6S,10'S,12'R)-5'-bromo-8'-[2-(4-cyclopropylanilino)-2-oxoethyl]-2'-oxospiro[2-azabicyclo[4.2.0]octane-5,13'-3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene]-2-carboxylate

C31H35BrN6O4 — CID 176829952

IUPACtert-butyl (1S,5R,6S,10'S,12'R)-5'-bromo-8'-[2-(4-cyclopropylanilino)-2-oxoethyl]-2'-oxospiro[2-azabicyclo[4.2.0]octane-5,13'-3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene]-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@]2(c3c(n(CC(=O)Nc4ccc(C5CC5)cc4)c4nc(Br)nn4c3=O)[C@H]3C[C@H]32)[C@@H]2CC[C@@H]21
InChIInChI=1S/C31H35BrN6O4/c1-30(2,3)42-29(41)36-13-12-31(20-10-11-22(20)36)21-14-19(21)25-24(31)26(40)38-28(34-27(32)35-38)37(25)15-23(39)33-18-8-6-17(7-9-18)16-4-5-16/h6-9,16,19-22H,4-5,10-15H2,1-3H3,(H,33,39)/t19-,20+,21+,22-,31-/m0/s1
InChIKeyHGFDXGGTXUPDMZ-RTRWNPJZSA-N
MW635.56 g/mol
LogP4.94
Rot. Bonds4

About tert-butyl (1S,5R,6S,10'S,12'R)-5'-bromo-8'-[2-(4-cyclopropylanilino)-2-oxoethyl]-2'-oxospiro[2-azabicyclo[4.2.0]octane-5,13'-3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene]-2-carboxylate

tert-butyl (1S,5R,6S,10'S,12'R)-5'-bromo-8'-[2-(4-cyclopropylanilino)-2-oxoethyl]-2'-oxospiro[2-azabicyclo[4.2.0]octane-5,13'-3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene]-2-carboxylate (PubChem CID 176829952) has the molecular formula C31H35BrN6O4 and a molecular weight of 635.56 g/mol. Its IUPAC name is tert-butyl (1S,5R,6S,10'S,12'R)-5'-bromo-8'-[2-(4-cyclopropylanilino)-2-oxoethyl]-2'-oxospiro[2-azabicyclo[4.2.0]octane-5,13'-3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene]-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5R,6S,10'S,12'R)-5'-bromo-8'-[2-(4-cyclopropylanilino)-2-oxoethyl]-2'-oxospiro[2-azabicyclo[4.2.0]octane-5,13'-3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene]-2-carboxylate
PubChem CID176829952
Molecular FormulaC31H35BrN6O4
Molecular Weight635.56 g/mol
Exact Mass634.19
IUPAC Nametert-butyl (1S,5R,6S,10'S,12'R)-5'-bromo-8'-[2-(4-cyclopropylanilino)-2-oxoethyl]-2'-oxospiro[2-azabicyclo[4.2.0]octane-5,13'-3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene]-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@]2(c3c(n(CC(=O)Nc4ccc(C5CC5)cc4)c4nc(Br)nn4c3=O)[C@H]3C[C@H]32)[C@@H]2CC[C@@H]21
InChIInChI=1S/C31H35BrN6O4/c1-30(2,3)42-29(41)36-13-12-31(20-10-11-22(20)36)21-14-19(21)25-24(31)26(40)38-28(34-27(32)35-38)37(25)15-23(39)33-18-8-6-17(7-9-18)16-4-5-16/h6-9,16,19-22H,4-5,10-15H2,1-3H3,(H,33,39)/t19-,20+,21+,22-,31-/m0/s1
InChIKeyHGFDXGGTXUPDMZ-RTRWNPJZSA-N
XLogP4.94
TPSA110.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.56
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl (1S,5R,6S,10'S,12'R)-5'-bromo-8'-[2-(4-cyclopropylanilino)-2-oxoethyl]-2'-oxospiro[2-azabicyclo[4.2.0]octane-5,13'-3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene]-2-carboxylate with MolForge

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Related Compounds

tert-butyl 5-bromo-8-[2-(2-chloro-4-cyclopropylanilino)-2-oxoethyl]-2-oxospiro[3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene-13,4'-piperidine]-1'-carboxylate
CID 176830097
tert-butyl (10S,12R)-5-bromo-8-[2-[2-chloro-4-(2,2-difluorocyclopropyl)anilino]-2-oxoethyl]-2-oxospiro[3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene-13,4'-piperidine]-1'-carboxylate
CID 176829595
tert-butyl 2-bromo-4-[2-[2,6-dimethyl-4-(trifluoromethyl)anilino]-2-oxoethyl]-7-methyl-9-oxospiro[6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazoline-8,4'-piperidine]-1'-carboxylate
CID 177162744
tert-butyl 11-bromo-8-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,3'-azetidine]-1'-carboxylate
CID 177162960
tert-butyl 4-[4-[(N'-methylcarbamimidoyl)amino]phenyl]piperidine-1-carboxylate
CID 144572137
tert-butyl 4-[2-bromo-5-ethyl-7-oxo-4-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate;tert-butyl 4-[5-ethyl-2-[(4R)-4-methoxycyclohexen-1-yl]-7-oxo-4-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate
CID 175813682
tert-butyl 4-[2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-7-oxo-4-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperidine-1-carboxylate
CID 166141045
tert-butyl 4-[5-carbamoyl-6-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazin-2-yl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-1-carboxylate
CID 118114742
tert-butyl (6S)-8-[2-[2-chloro-4-(2,2-difluorocyclopropyl)anilino]-2-oxoethyl]-11-(3,6-dihydro-2H-pyran-4-yl)-6-methyl-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-1'-carboxylate
CID 177162442
tert-butyl 4-[2-bromo-4-[2-[2-chloro-4-(pentafluoro-λ6-sulfanyl)anilino]-2-oxoethyl]-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate
CID 176994295
tert-butyl 4-[4-[(3-ethoxyphenyl)carbamoylamino]phenyl]piperidine-1-carboxylate
CID 69452252
tert-butyl 4-[4-(1,3-oxazol-5-ylmethoxycarbonylamino)phenyl]piperidine-1-carboxylate
CID 171824216

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R,6S,10'S,12'R)-5'-bromo-8'-[2-(4-cyclopropylanilino)-2-oxoethyl]-2'-oxospiro[2-azabicyclo[4.2.0]octane-5,13'-3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene]-2-carboxylate?
The IUPAC name of tert-butyl (1S,5R,6S,10'S,12'R)-5'-bromo-8'-[2-(4-cyclopropylanilino)-2-oxoethyl]-2'-oxospiro[2-azabicyclo[4.2.0]octane-5,13'-3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene]-2-carboxylate (CID 176829952) is tert-butyl (1S,5R,6S,10'S,12'R)-5'-bromo-8'-[2-(4-cyclopropylanilino)-2-oxoethyl]-2'-oxospiro[2-azabicyclo[4.2.0]octane-5,13'-3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene]-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,5R,6S,10'S,12'R)-5'-bromo-8'-[2-(4-cyclopropylanilino)-2-oxoethyl]-2'-oxospiro[2-azabicyclo[4.2.0]octane-5,13'-3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene]-2-carboxylate?
The canonical SMILES for tert-butyl (1S,5R,6S,10'S,12'R)-5'-bromo-8'-[2-(4-cyclopropylanilino)-2-oxoethyl]-2'-oxospiro[2-azabicyclo[4.2.0]octane-5,13'-3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene]-2-carboxylate is CC(C)(C)OC(=O)N1CC[C@]2(c3c(n(CC(=O)Nc4ccc(C5CC5)cc4)c4nc(Br)nn4c3=O)[C@H]3C[C@H]32)[C@@H]2CC[C@@H]21.
What is the InChIKey of tert-butyl (1S,5R,6S,10'S,12'R)-5'-bromo-8'-[2-(4-cyclopropylanilino)-2-oxoethyl]-2'-oxospiro[2-azabicyclo[4.2.0]octane-5,13'-3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene]-2-carboxylate?
The InChIKey is HGFDXGGTXUPDMZ-RTRWNPJZSA-N. The full InChI is InChI=1S/C31H35BrN6O4/c1-30(2,3)42-29(41)36-13-12-31(20-10-11-22(20)36)21-14-19(21)25-24(31)26(40)38-28(34-27(32)35-38)37(25)15-23(39)33-18-8-6-17(7-9-18)16-4-5-16/h6-9,16,19-22H,4-5,10-15H2,1-3H3,(H,33,39)/t19-,20+,21+,22-,31-/m0/s1.
What are the key properties of tert-butyl (1S,5R,6S,10'S,12'R)-5'-bromo-8'-[2-(4-cyclopropylanilino)-2-oxoethyl]-2'-oxospiro[2-azabicyclo[4.2.0]octane-5,13'-3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene]-2-carboxylate?
tert-butyl (1S,5R,6S,10'S,12'R)-5'-bromo-8'-[2-(4-cyclopropylanilino)-2-oxoethyl]-2'-oxospiro[2-azabicyclo[4.2.0]octane-5,13'-3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene]-2-carboxylate has a molecular weight of 635.56 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5R,6S,10'S,12'R)-5'-bromo-8'-[2-(4-cyclopropylanilino)-2-oxoethyl]-2'-oxospiro[2-azabicyclo[4.2.0]octane-5,13'-3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene]-2-carboxylate is sourced from PubChem (CID 176829952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).