ethyl (1S,4R,6S,14S)-18-(6-bromo-4,5-dimethylbenzotriazol-2-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate

About ethyl (1S,4R,6S,14S)-18-(6-bromo-4,5-dimethylbenzotriazol-2-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate

ethyl (1S,4R,6S,14S)-18-(6-bromo-4,5-dimethylbenzotriazol-2-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate (PubChem CID 91134064) has the molecular formula C33H45BrN6O6 and a molecular weight of 701.66 g/mol. Its IUPAC name is ethyl (1S,4R,6S,14S)-18-(6-bromo-4,5-dimethylbenzotriazol-2-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate.

Molecular Properties

Compound Name	ethyl (1S,4R,6S,14S)-18-(6-bromo-4,5-dimethylbenzotriazol-2-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
PubChem CID	91134064
Molecular Formula	C33H45BrN6O6
Molecular Weight	701.66 g/mol
Exact Mass	700.26
IUPAC Name	ethyl (1S,4R,6S,14S)-18-(6-bromo-4,5-dimethylbenzotriazol-2-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
SMILES	CCOC(=O)[C@@]12C[C@H]1C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC(n3nc4cc(Br)c(C)c(C)c4n3)C[C@H]1C(=O)N2
InChI	InChI=1S/C33H45BrN6O6/c1-7-45-30(43)33-17-21(33)13-11-9-8-10-12-14-24(35-31(44)46-32(4,5)6)29(42)39-18-22(15-26(39)28(41)36-33)40-37-25-16-23(34)19(2)20(3)27(25)38-40/h11,13,16,21-22,24,26H,7-10,12,14-15,17-18H2,1-6H3,(H,35,44)(H,36,41)/t21-,22?,24+,26+,33-/m1/s1
InChIKey	SHTUCZXNSOTWAR-ZCRUMLDUSA-N
XLogP	4.80
TPSA	144.75 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	4
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	701.66
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4R,6S,14S)-18-(6-bromo-4,5-dimethylbenzotriazol-2-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?

The IUPAC name of ethyl (1S,4R,6S,14S)-18-(6-bromo-4,5-dimethylbenzotriazol-2-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate (CID 91134064) is ethyl (1S,4R,6S,14S)-18-(6-bromo-4,5-dimethylbenzotriazol-2-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate.

What is the SMILES notation for ethyl (1S,4R,6S,14S)-18-(6-bromo-4,5-dimethylbenzotriazol-2-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?

The canonical SMILES for ethyl (1S,4R,6S,14S)-18-(6-bromo-4,5-dimethylbenzotriazol-2-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate is CCOC(=O)[C@@]12C[C@H]1C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC(n3nc4cc(Br)c(C)c(C)c4n3)C[C@H]1C(=O)N2.

What is the InChIKey of ethyl (1S,4R,6S,14S)-18-(6-bromo-4,5-dimethylbenzotriazol-2-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?

The InChIKey is SHTUCZXNSOTWAR-ZCRUMLDUSA-N. The full InChI is InChI=1S/C33H45BrN6O6/c1-7-45-30(43)33-17-21(33)13-11-9-8-10-12-14-24(35-31(44)46-32(4,5)6)29(42)39-18-22(15-26(39)28(41)36-33)40-37-25-16-23(34)19(2)20(3)27(25)38-40/h11,13,16,21-22,24,26H,7-10,12,14-15,17-18H2,1-6H3,(H,35,44)(H,36,41)/t21-,22?,24+,26+,33-/m1/s1.

What are the key properties of ethyl (1S,4R,6S,14S)-18-(6-bromo-4,5-dimethylbenzotriazol-2-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?

ethyl (1S,4R,6S,14S)-18-(6-bromo-4,5-dimethylbenzotriazol-2-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate has a molecular weight of 701.66 g/mol, XLogP of 4.80, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1S,4R,6S,14S)-18-(6-bromo-4,5-dimethylbenzotriazol-2-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate is sourced from PubChem (CID 91134064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).