tert-butyl N-[5-[(1R,2R,3R,4S)-3-(4-bromophenyl)-2,3-dicarbamoylspiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]pentyl]carbamate

C27H36BrN3O4 — CID 91291913

IUPACtert-butyl N-[5-[(1R,2R,3R,4S)-3-(4-bromophenyl)-2,3-dicarbamoylspiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]pentyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCC[C@@]1(C(N)=O)[C@@H]2C=C[C@@H](C23CC3)[C@@]1(C(N)=O)c1ccc(Br)cc1
InChIInChI=1S/C27H36BrN3O4/c1-24(2,3)35-23(34)31-16-6-4-5-13-26(21(29)32)19-11-12-20(25(19)14-15-25)27(26,22(30)33)17-7-9-18(28)10-8-17/h7-12,19-20H,4-6,13-16H2,1-3H3,(H2,29,32)(H2,30,33)(H,31,34)/t19-,20+,26+,27-/m1/s1
InChIKeyGWSDVXJYNFOKTB-SMABIVBASA-N
MW546.51 g/mol
LogP4.32
Rot. Bonds9

About tert-butyl N-[5-[(1R,2R,3R,4S)-3-(4-bromophenyl)-2,3-dicarbamoylspiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]pentyl]carbamate

tert-butyl N-[5-[(1R,2R,3R,4S)-3-(4-bromophenyl)-2,3-dicarbamoylspiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]pentyl]carbamate (PubChem CID 91291913) has the molecular formula C27H36BrN3O4 and a molecular weight of 546.51 g/mol. Its IUPAC name is tert-butyl N-[5-[(1R,2R,3R,4S)-3-(4-bromophenyl)-2,3-dicarbamoylspiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]pentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[(1R,2R,3R,4S)-3-(4-bromophenyl)-2,3-dicarbamoylspiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]pentyl]carbamate
PubChem CID91291913
Molecular FormulaC27H36BrN3O4
Molecular Weight546.51 g/mol
Exact Mass545.19
IUPAC Nametert-butyl N-[5-[(1R,2R,3R,4S)-3-(4-bromophenyl)-2,3-dicarbamoylspiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]pentyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCC[C@@]1(C(N)=O)[C@@H]2C=C[C@@H](C23CC3)[C@@]1(C(N)=O)c1ccc(Br)cc1
InChIInChI=1S/C27H36BrN3O4/c1-24(2,3)35-23(34)31-16-6-4-5-13-26(21(29)32)19-11-12-20(25(19)14-15-25)27(26,22(30)33)17-7-9-18(28)10-8-17/h7-12,19-20H,4-6,13-16H2,1-3H3,(H2,29,32)(H2,30,33)(H,31,34)/t19-,20+,26+,27-/m1/s1
InChIKeyGWSDVXJYNFOKTB-SMABIVBASA-N
XLogP4.32
TPSA124.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.51
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl N-[5-[(1R,2R,3R,4S)-3-(4-bromophenyl)-2,3-dicarbamoylspiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]pentyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2R,3R,4R)-2-(4-bromophenyl)-3-[5-(dimethylamino)pentyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
CID 91462634
(1S,2R,3R,4R)-2-(4-bromophenyl)-3-[2-(1-ethyl-5-methylpyrazol-3-yl)ethyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
CID 91409433
tert-butyl N-[3-[[(1R,2R,3R,4S)-3-[(4-bromophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carbonyl]amino]propyl]carbamate
CID 67496376
tert-butyl N-[7-[(4-bromophenyl)sulfonylamino]heptyl]carbamate
CID 164863853
tert-butyl N-[1-(4-bromophenyl)cyclopropyl]carbamate
CID 53216208
tert-butyl N-[2-(4-bromoanilino)ethyl]carbamate
CID 69234723
tert-butyl N-[5-(methylamino)pentyl]carbamate
CID 87263201
(1S,2R,3R,4R)-2-[(4-bromo-2-fluorophenyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
CID 90770469
acetylene;1-bromo-4-methylbenzene;tert-butyl N-(3-chloropropyl)carbamate;ethane
CID 143297338
tert-butyl N-(12-bromododecyl)carbamate
CID 4206147
tert-butyl N-[6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]hexyl]carbamate
CID 15570048
tert-butyl N-[4-[5-(4-bromophenyl)-1H-imidazol-2-yl]butyl]carbamate
CID 91372126

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[(1R,2R,3R,4S)-3-(4-bromophenyl)-2,3-dicarbamoylspiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]pentyl]carbamate?
The IUPAC name of tert-butyl N-[5-[(1R,2R,3R,4S)-3-(4-bromophenyl)-2,3-dicarbamoylspiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]pentyl]carbamate (CID 91291913) is tert-butyl N-[5-[(1R,2R,3R,4S)-3-(4-bromophenyl)-2,3-dicarbamoylspiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]pentyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[(1R,2R,3R,4S)-3-(4-bromophenyl)-2,3-dicarbamoylspiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]pentyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[(1R,2R,3R,4S)-3-(4-bromophenyl)-2,3-dicarbamoylspiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]pentyl]carbamate is CC(C)(C)OC(=O)NCCCCC[C@@]1(C(N)=O)[C@@H]2C=C[C@@H](C23CC3)[C@@]1(C(N)=O)c1ccc(Br)cc1.
What is the InChIKey of tert-butyl N-[5-[(1R,2R,3R,4S)-3-(4-bromophenyl)-2,3-dicarbamoylspiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]pentyl]carbamate?
The InChIKey is GWSDVXJYNFOKTB-SMABIVBASA-N. The full InChI is InChI=1S/C27H36BrN3O4/c1-24(2,3)35-23(34)31-16-6-4-5-13-26(21(29)32)19-11-12-20(25(19)14-15-25)27(26,22(30)33)17-7-9-18(28)10-8-17/h7-12,19-20H,4-6,13-16H2,1-3H3,(H2,29,32)(H2,30,33)(H,31,34)/t19-,20+,26+,27-/m1/s1.
What are the key properties of tert-butyl N-[5-[(1R,2R,3R,4S)-3-(4-bromophenyl)-2,3-dicarbamoylspiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]pentyl]carbamate?
tert-butyl N-[5-[(1R,2R,3R,4S)-3-(4-bromophenyl)-2,3-dicarbamoylspiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]pentyl]carbamate has a molecular weight of 546.51 g/mol, XLogP of 4.32, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[(1R,2R,3R,4S)-3-(4-bromophenyl)-2,3-dicarbamoylspiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]pentyl]carbamate is sourced from PubChem (CID 91291913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).