(5R,6R,7S)-6-N-benzyl-8-bromo-2-N-(2,6-dimethylphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C35H42BrN3O5 — CID 23898199

About (5R,6R,7S)-6-N-benzyl-8-bromo-2-N-(2,6-dimethylphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6R,7S)-6-N-benzyl-8-bromo-2-N-(2,6-dimethylphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23898199) has the molecular formula C35H42BrN3O5 and a molecular weight of 664.64 g/mol. Its IUPAC name is (5R,6R,7S)-6-N-benzyl-8-bromo-2-N-(2,6-dimethylphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5R,6R,7S)-6-N-benzyl-8-bromo-2-N-(2,6-dimethylphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23898199
• Molecular Formula: C35H42BrN3O5
• Molecular Weight: 664.64 g/mol
• Exact Mass: 663.23
• IUPAC Name: (5R,6R,7S)-6-N-benzyl-8-bromo-2-N-(2,6-dimethylphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: C=CCN(Cc1ccccc1)C(=O)[C@H]1[C@@H]2OC3(CC2Br)C(C(=O)N(CC=C)c2c(C)cccc2C)N([C@@H](CC)CO)C(=O)[C@H]13
• InChI: InChI=1S/C35H42BrN3O5/c1-6-17-37(20-24-15-10-9-11-16-24)32(41)27-28-33(42)39(25(8-3)21-40)31(35(28)19-26(36)30(27)44-35)34(43)38(18-7-2)29-22(4)13-12-14-23(29)5/h6-7,9-16,25-28,30-31,40H,1-2,8,17-21H2,3-5H3/t25-,26?,27+,28-,30+,31?,35?/m0/s1
• InChIKey: FTIDVMPSJJEYIS-XCXJYOBMSA-N
• XLogP: 4.56
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.64
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,6R,7S)-6-N-benzyl-8-bromo-2-N-(2,6-dimethylphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5R,6R,7S)-6-N-benzyl-8-bromo-2-N-(2,6-dimethylphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23898199) is (5R,6R,7S)-6-N-benzyl-8-bromo-2-N-(2,6-dimethylphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

What is the SMILES notation for (5R,6R,7S)-6-N-benzyl-8-bromo-2-N-(2,6-dimethylphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5R,6R,7S)-6-N-benzyl-8-bromo-2-N-(2,6-dimethylphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C=CCN(Cc1ccccc1)C(=O)[C@H]1[C@@H]2OC3(CC2Br)C(C(=O)N(CC=C)c2c(C)cccc2C)N([C@@H](CC)CO)C(=O)[C@H]13.

What is the InChIKey of (5R,6R,7S)-6-N-benzyl-8-bromo-2-N-(2,6-dimethylphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is FTIDVMPSJJEYIS-XCXJYOBMSA-N. The full InChI is InChI=1S/C35H42BrN3O5/c1-6-17-37(20-24-15-10-9-11-16-24)32(41)27-28-33(42)39(25(8-3)21-40)31(35(28)19-26(36)30(27)44-35)34(43)38(18-7-2)29-22(4)13-12-14-23(29)5/h6-7,9-16,25-28,30-31,40H,1-2,8,17-21H2,3-5H3/t25-,26?,27+,28-,30+,31?,35?/m0/s1.

What are the key properties of (5R,6R,7S)-6-N-benzyl-8-bromo-2-N-(2,6-dimethylphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5R,6R,7S)-6-N-benzyl-8-bromo-2-N-(2,6-dimethylphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 664.64 g/mol, XLogP of 4.56, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R,7S)-6-N-benzyl-8-bromo-2-N-(2,6-dimethylphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23898199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).