tert-butyl N-[2-[[(3R,4S)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methylamino]ethyl]carbamate

C31H36BrN3O6 — CID 129180280

About tert-butyl N-[2-[[(3R,4S)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methylamino]ethyl]carbamate

tert-butyl N-[2-[[(3R,4S)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methylamino]ethyl]carbamate (PubChem CID 129180280) has the molecular formula C31H36BrN3O6 and a molecular weight of 626.55 g/mol. Its IUPAC name is tert-butyl N-[2-[[(3R,4S)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methylamino]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[(3R,4S)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methylamino]ethyl]carbamate
• PubChem CID: 129180280
• Molecular Formula: C31H36BrN3O6
• Molecular Weight: 626.55 g/mol
• Exact Mass: 625.18
• IUPAC Name: tert-butyl N-[2-[[(3R,4S)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methylamino]ethyl]carbamate
• SMILES: COc1cncc2c1C1(O)[C@H](O)[C@H](CNCCNC(=O)OC(C)(C)C)C(c3ccccc3)C1(c1ccc(Br)cc1)O2
• InChI: InChI=1S/C31H36BrN3O6/c1-29(2,3)41-28(37)35-15-14-33-16-22-25(19-8-6-5-7-9-19)31(20-10-12-21(32)13-11-20)30(38,27(22)36)26-23(39-4)17-34-18-24(26)40-31/h5-13,17-18,22,25,27,33,36,38H,14-16H2,1-4H3,(H,35,37)/t22-,25?,27-,30?,31?/m1/s1
• InChIKey: BWTXXIRHEOTJKI-YJHBPYCQSA-N
• XLogP: 4.22
• TPSA: 122.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.55
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(3R,4S)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methylamino]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[(3R,4S)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methylamino]ethyl]carbamate (CID 129180280) is tert-butyl N-[2-[[(3R,4S)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methylamino]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[(3R,4S)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methylamino]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[(3R,4S)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methylamino]ethyl]carbamate is COc1cncc2c1C1(O)[C@H](O)[C@H](CNCCNC(=O)OC(C)(C)C)C(c3ccccc3)C1(c1ccc(Br)cc1)O2.

What is the InChIKey of tert-butyl N-[2-[[(3R,4S)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methylamino]ethyl]carbamate?

The InChIKey is BWTXXIRHEOTJKI-YJHBPYCQSA-N. The full InChI is InChI=1S/C31H36BrN3O6/c1-29(2,3)41-28(37)35-15-14-33-16-22-25(19-8-6-5-7-9-19)31(20-10-12-21(32)13-11-20)30(38,27(22)36)26-23(39-4)17-34-18-24(26)40-31/h5-13,17-18,22,25,27,33,36,38H,14-16H2,1-4H3,(H,35,37)/t22-,25?,27-,30?,31?/m1/s1.

What are the key properties of tert-butyl N-[2-[[(3R,4S)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methylamino]ethyl]carbamate?

tert-butyl N-[2-[[(3R,4S)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methylamino]ethyl]carbamate has a molecular weight of 626.55 g/mol, XLogP of 4.22, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[(3R,4S)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methylamino]ethyl]carbamate is sourced from PubChem (CID 129180280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).