tert-butyl N-(2-bromoethyl)carbamate;(8S,11R,14S)-3,18-dihydroxy-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid;methyl (8S,11R,14S)-3-hydroxy-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-18-[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-18-hydroxy-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate

C109H124BrN7O30 — CID 161105159

About tert-butyl N-(2-bromoethyl)carbamate;(8S,11R,14S)-3,18-dihydroxy-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid;methyl (8S,11R,14S)-3-hydroxy-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-18-[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-18-hydroxy-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate

tert-butyl N-(2-bromoethyl)carbamate;(8S,11R,14S)-3,18-dihydroxy-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid;methyl (8S,11R,14S)-3-hydroxy-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-18-[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-18-hydroxy-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate (PubChem CID 161105159) has the molecular formula C109H124BrN7O30 and a molecular weight of 2092.11 g/mol. Its IUPAC name is tert-butyl N-(2-bromoethyl)carbamate;(8S,11R,14S)-3,18-dihydroxy-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid;methyl (8S,11R,14S)-3-hydroxy-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-18-[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-18-hydroxy-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl N-(2-bromoethyl)carbamate;(8S,11R,14S)-3,18-dihydroxy-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid;methyl (8S,11R,14S)-3-hydroxy-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-18-[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-18-hydroxy-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate
• PubChem CID: 161105159
• Molecular Formula: C109H124BrN7O30
• Molecular Weight: 2092.11 g/mol
• Exact Mass: 2089.76
• IUPAC Name: tert-butyl N-(2-bromoethyl)carbamate;(8S,11R,14S)-3,18-dihydroxy-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid;methyl (8S,11R,14S)-3-hydroxy-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-18-[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-18-hydroxy-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate
• SMILES: CC(C)(C)OC(=O)NCCBr.COC(=O)[C@@H]1Cc2ccc(O)c(c2)-c2cc(ccc2OC(=O)OC(C)(C)C)[C@H](N(C)C(=O)OCc2ccccc2)C(=O)C[C@@H](C)C(=O)N1.COC(=O)[C@@H]1Cc2ccc(OC(=O)OC(C)(C)C)c(c2)-c2cc(ccc2O)[C@H](N(C)C(=O)OCc2ccccc2)C(=O)C[C@@H](C)C(=O)N1.C[C@@H]1CC(=O)[C@@H](N(C)C(=O)OCc2ccccc2)c2ccc(O)c(c2)-c2cc(ccc2O)C[C@@H](C(=O)O)NC1=O
• InChI: InChI=1S/2C36H40N2O10.C30H30N2O8.C7H14BrNO2/c1-21-16-29(40)31(38(5)34(43)46-20-22-10-8-7-9-11-22)24-13-14-28(39)25(19-24)26-17-23(18-27(33(42)45-6)37-32(21)41)12-15-30(26)47-35(44)48-36(2,3)4;1-21-16-29(40)31(38(5)34(43)46-20-22-10-8-7-9-11-22)24-13-15-30(47-35(44)48-36(2,3)4)26(19-24)25-17-23(12-14-28(25)39)18-27(33(42)45-6)37-32(21)41;1-17-12-26(35)27(32(2)30(39)40-16-18-6-4-3-5-7-18)20-9-11-25(34)22(15-20)21-13-19(8-10-24(21)33)14-23(29(37)38)31-28(17)36;1-7(2,3)11-6(10)9-5-4-8/h2*7-15,17,19,21,27,31,39H,16,18,20H2,1-6H3,(H,37,41);3-11,13,15,17,23,27,33-34H,12,14,16H2,1-2H3,(H,31,36)(H,37,38);4-5H2,1-3H3,(H,9,10)/t2*21-,27+,31+;17-,23+,27+;/m111./s1
• InChIKey: UIYMMAINHFNNEB-RWNNOHBISA-N
• XLogP: 16.69
• TPSA: 507.34 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 29
• Rotatable Bonds: 16
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2092.11
LogP ≤ 5	16.69
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-bromoethyl)carbamate;(8S,11R,14S)-3,18-dihydroxy-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid;methyl (8S,11R,14S)-3-hydroxy-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-18-[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-18-hydroxy-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate?

The IUPAC name of tert-butyl N-(2-bromoethyl)carbamate;(8S,11R,14S)-3,18-dihydroxy-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid;methyl (8S,11R,14S)-3-hydroxy-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-18-[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-18-hydroxy-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate (CID 161105159) is tert-butyl N-(2-bromoethyl)carbamate;(8S,11R,14S)-3,18-dihydroxy-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid;methyl (8S,11R,14S)-3-hydroxy-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-18-[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-18-hydroxy-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate.

What is the SMILES notation for tert-butyl N-(2-bromoethyl)carbamate;(8S,11R,14S)-3,18-dihydroxy-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid;methyl (8S,11R,14S)-3-hydroxy-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-18-[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-18-hydroxy-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate?

The canonical SMILES for tert-butyl N-(2-bromoethyl)carbamate;(8S,11R,14S)-3,18-dihydroxy-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid;methyl (8S,11R,14S)-3-hydroxy-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-18-[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-18-hydroxy-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate is CC(C)(C)OC(=O)NCCBr.COC(=O)[C@@H]1Cc2ccc(O)c(c2)-c2cc(ccc2OC(=O)OC(C)(C)C)[C@H](N(C)C(=O)OCc2ccccc2)C(=O)C[C@@H](C)C(=O)N1.COC(=O)[C@@H]1Cc2ccc(OC(=O)OC(C)(C)C)c(c2)-c2cc(ccc2O)[C@H](N(C)C(=O)OCc2ccccc2)C(=O)C[C@@H](C)C(=O)N1.C[C@@H]1CC(=O)[C@@H](N(C)C(=O)OCc2ccccc2)c2ccc(O)c(c2)-c2cc(ccc2O)C[C@@H](C(=O)O)NC1=O.

What is the InChIKey of tert-butyl N-(2-bromoethyl)carbamate;(8S,11R,14S)-3,18-dihydroxy-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid;methyl (8S,11R,14S)-3-hydroxy-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-18-[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-18-hydroxy-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate?

The InChIKey is UIYMMAINHFNNEB-RWNNOHBISA-N. The full InChI is InChI=1S/2C36H40N2O10.C30H30N2O8.C7H14BrNO2/c1-21-16-29(40)31(38(5)34(43)46-20-22-10-8-7-9-11-22)24-13-14-28(39)25(19-24)26-17-23(18-27(33(42)45-6)37-32(21)41)12-15-30(26)47-35(44)48-36(2,3)4;1-21-16-29(40)31(38(5)34(43)46-20-22-10-8-7-9-11-22)24-13-15-30(47-35(44)48-36(2,3)4)26(19-24)25-17-23(12-14-28(25)39)18-27(33(42)45-6)37-32(21)41;1-17-12-26(35)27(32(2)30(39)40-16-18-6-4-3-5-7-18)20-9-11-25(34)22(15-20)21-13-19(8-10-24(21)33)14-23(29(37)38)31-28(17)36;1-7(2,3)11-6(10)9-5-4-8/h2*7-15,17,19,21,27,31,39H,16,18,20H2,1-6H3,(H,37,41);3-11,13,15,17,23,27,33-34H,12,14,16H2,1-2H3,(H,31,36)(H,37,38);4-5H2,1-3H3,(H,9,10)/t2*21-,27+,31+;17-,23+,27+;/m111./s1.

What are the key properties of tert-butyl N-(2-bromoethyl)carbamate;(8S,11R,14S)-3,18-dihydroxy-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid;methyl (8S,11R,14S)-3-hydroxy-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-18-[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-18-hydroxy-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate?

tert-butyl N-(2-bromoethyl)carbamate;(8S,11R,14S)-3,18-dihydroxy-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid;methyl (8S,11R,14S)-3-hydroxy-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-18-[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-18-hydroxy-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate has a molecular weight of 2092.11 g/mol, XLogP of 16.69, 16 rotatable bonds, 9 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(2-bromoethyl)carbamate;(8S,11R,14S)-3,18-dihydroxy-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid;methyl (8S,11R,14S)-3-hydroxy-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-18-[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-18-hydroxy-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate is sourced from PubChem (CID 161105159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).