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

C29H38BrN3O5 — CID 23755213

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

(5R,6S,7R)-2-N-benzyl-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23755213) has the molecular formula C29H38BrN3O5 and a molecular weight of 588.54 g/mol. Its IUPAC name is (5R,6S,7R)-2-N-benzyl-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5R,6S,7R)-2-N-benzyl-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23755213
• Molecular Formula: C29H38BrN3O5
• Molecular Weight: 588.54 g/mol
• Exact Mass: 587.20
• IUPAC Name: (5R,6S,7R)-2-N-benzyl-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: C=CCN(Cc1ccccc1)C(=O)C1N([C@H](C)CO)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)CCC)[C@H]3OC12CC3Br
• InChI: InChI=1S/C29H38BrN3O5/c1-5-13-31(14-6-2)26(35)22-23-27(36)33(19(4)18-34)25(29(23)16-21(30)24(22)38-29)28(37)32(15-7-3)17-20-11-9-8-10-12-20/h5,7-12,19,21-25,34H,1,3,6,13-18H2,2,4H3/t19-,21?,22+,23+,24+,25?,29?/m1/s1
• InChIKey: VKTDMWODEPWQCQ-UDWVQNCUSA-N
• XLogP: 2.75
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.54
LogP ≤ 5	2.75
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,6S,7R)-2-N-benzyl-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5R,6S,7R)-2-N-benzyl-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23755213) is (5R,6S,7R)-2-N-benzyl-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

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

The canonical SMILES for (5R,6S,7R)-2-N-benzyl-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C=CCN(Cc1ccccc1)C(=O)C1N([C@H](C)CO)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)CCC)[C@H]3OC12CC3Br.

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

The InChIKey is VKTDMWODEPWQCQ-UDWVQNCUSA-N. The full InChI is InChI=1S/C29H38BrN3O5/c1-5-13-31(14-6-2)26(35)22-23-27(36)33(19(4)18-34)25(29(23)16-21(30)24(22)38-29)28(37)32(15-7-3)17-20-11-9-8-10-12-20/h5,7-12,19,21-25,34H,1,3,6,13-18H2,2,4H3/t19-,21?,22+,23+,24+,25?,29?/m1/s1.

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

(5R,6S,7R)-2-N-benzyl-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 588.54 g/mol, XLogP of 2.75, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S,7R)-2-N-benzyl-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23755213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).