(5R,6S,7R)-8-bromo-2-N-(2-chlorophenyl)-3-[(2S)-1-hydroxybutan-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

C29H37BrClN3O5 — CID 23982238

About (5R,6S,7R)-8-bromo-2-N-(2-chlorophenyl)-3-[(2S)-1-hydroxybutan-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)-8-bromo-2-N-(2-chlorophenyl)-3-[(2S)-1-hydroxybutan-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 23982238) has the molecular formula C29H37BrClN3O5 and a molecular weight of 622.99 g/mol. Its IUPAC name is (5R,6S,7R)-8-bromo-2-N-(2-chlorophenyl)-3-[(2S)-1-hydroxybutan-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)-8-bromo-2-N-(2-chlorophenyl)-3-[(2S)-1-hydroxybutan-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: 23982238
• Molecular Formula: C29H37BrClN3O5
• Molecular Weight: 622.99 g/mol
• Exact Mass: 621.16
• IUPAC Name: (5R,6S,7R)-8-bromo-2-N-(2-chlorophenyl)-3-[(2S)-1-hydroxybutan-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(CCC)C(=O)[C@H]1[C@H]2C(=O)N([C@@H](CC)CO)C(C(=O)N(CC=C)c3ccccc3Cl)C23CC(Br)[C@@H]1O3
• InChI: InChI=1S/C29H37BrClN3O5/c1-5-13-32(14-6-2)26(36)22-23-27(37)34(18(8-4)17-35)25(29(23)16-19(30)24(22)39-29)28(38)33(15-7-3)21-12-10-9-11-20(21)31/h5,7,9-12,18-19,22-25,35H,1,3,6,8,13-17H2,2,4H3/t18-,19?,22-,23-,24-,25?,29?/m0/s1
• InChIKey: SMBVGGVVQMXGJP-UAKYALRRSA-N
• XLogP: 3.80
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.99
LogP ≤ 5	3.80
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)-8-bromo-2-N-(2-chlorophenyl)-3-[(2S)-1-hydroxybutan-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)-8-bromo-2-N-(2-chlorophenyl)-3-[(2S)-1-hydroxybutan-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 23982238) is (5R,6S,7R)-8-bromo-2-N-(2-chlorophenyl)-3-[(2S)-1-hydroxybutan-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)-8-bromo-2-N-(2-chlorophenyl)-3-[(2S)-1-hydroxybutan-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)-8-bromo-2-N-(2-chlorophenyl)-3-[(2S)-1-hydroxybutan-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(CCC)C(=O)[C@H]1[C@H]2C(=O)N([C@@H](CC)CO)C(C(=O)N(CC=C)c3ccccc3Cl)C23CC(Br)[C@@H]1O3.

What is the InChIKey of (5R,6S,7R)-8-bromo-2-N-(2-chlorophenyl)-3-[(2S)-1-hydroxybutan-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 SMBVGGVVQMXGJP-UAKYALRRSA-N. The full InChI is InChI=1S/C29H37BrClN3O5/c1-5-13-32(14-6-2)26(36)22-23-27(37)34(18(8-4)17-35)25(29(23)16-19(30)24(22)39-29)28(38)33(15-7-3)21-12-10-9-11-20(21)31/h5,7,9-12,18-19,22-25,35H,1,3,6,8,13-17H2,2,4H3/t18-,19?,22-,23-,24-,25?,29?/m0/s1.

What are the key properties of (5R,6S,7R)-8-bromo-2-N-(2-chlorophenyl)-3-[(2S)-1-hydroxybutan-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)-8-bromo-2-N-(2-chlorophenyl)-3-[(2S)-1-hydroxybutan-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 622.99 g/mol, XLogP of 3.80, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S,7R)-8-bromo-2-N-(2-chlorophenyl)-3-[(2S)-1-hydroxybutan-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 23982238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).