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

C33H38BrN3O5 — CID 23982237

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

(5R,6S,7R)-2-N-benzyl-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23982237) has the molecular formula C33H38BrN3O5 and a molecular weight of 636.59 g/mol. Its IUPAC name is (5R,6S,7R)-2-N-benzyl-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-6-N-phenyl-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,6S,7R)-2-N-benzyl-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23982237
• Molecular Formula: C33H38BrN3O5
• Molecular Weight: 636.59 g/mol
• Exact Mass: 635.20
• IUPAC Name: (5R,6S,7R)-2-N-benzyl-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-6-N-phenyl-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)C1N([C@@H](CC)CO)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)c3ccccc3)[C@H]3OC12CC3Br
• InChI: InChI=1S/C33H38BrN3O5/c1-4-17-35(20-22-13-9-7-10-14-22)32(41)29-33-19-25(34)28(42-33)26(27(33)31(40)37(29)23(6-3)21-38)30(39)36(18-5-2)24-15-11-8-12-16-24/h4-5,7-16,23,25-29,38H,1-2,6,17-21H2,3H3/t23-,25?,26-,27-,28-,29?,33?/m0/s1
• InChIKey: MZAWOGUIWVTCOZ-NFJBSLTESA-N
• XLogP: 3.94
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.59
LogP ≤ 5	3.94
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-[(2S)-1-hydroxybutan-2-yl]-4-oxo-6-N-phenyl-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,6S,7R)-2-N-benzyl-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23982237) is (5R,6S,7R)-2-N-benzyl-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-6-N-phenyl-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,6S,7R)-2-N-benzyl-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-6-N-phenyl-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,6S,7R)-2-N-benzyl-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-6-N-phenyl-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)C1N([C@@H](CC)CO)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)c3ccccc3)[C@H]3OC12CC3Br.

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

The InChIKey is MZAWOGUIWVTCOZ-NFJBSLTESA-N. The full InChI is InChI=1S/C33H38BrN3O5/c1-4-17-35(20-22-13-9-7-10-14-22)32(41)29-33-19-25(34)28(42-33)26(27(33)31(40)37(29)23(6-3)21-38)30(39)36(18-5-2)24-15-11-8-12-16-24/h4-5,7-16,23,25-29,38H,1-2,6,17-21H2,3H3/t23-,25?,26-,27-,28-,29?,33?/m0/s1.

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

(5R,6S,7R)-2-N-benzyl-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-6-N-phenyl-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 636.59 g/mol, XLogP of 3.94, 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-[(2S)-1-hydroxybutan-2-yl]-4-oxo-6-N-phenyl-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 23982237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).