(5R,6R,7S)-6-N-benzyl-8-bromo-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-2-N-naphthalen-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

C39H44BrN3O5 — CID 23754963

About (5R,6R,7S)-6-N-benzyl-8-bromo-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-2-N-naphthalen-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-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-2-N-naphthalen-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 23754963) has the molecular formula C39H44BrN3O5 and a molecular weight of 714.70 g/mol. Its IUPAC name is (5R,6R,7S)-6-N-benzyl-8-bromo-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-2-N-naphthalen-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-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-2-N-naphthalen-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: 23754963
• Molecular Formula: C39H44BrN3O5
• Molecular Weight: 714.70 g/mol
• Exact Mass: 713.25
• IUPAC Name: (5R,6R,7S)-6-N-benzyl-8-bromo-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-2-N-naphthalen-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)c2ccc4ccccc4c2)N([C@@H](CO)[C@@H](C)CC)C(=O)[C@H]13
• InChI: InChI=1S/C39H44BrN3O5/c1-5-19-41(23-26-13-9-8-10-14-26)36(45)32-33-37(46)43(31(24-44)25(4)7-3)35(39(33)22-30(40)34(32)48-39)38(47)42(20-6-2)29-18-17-27-15-11-12-16-28(27)21-29/h5-6,8-18,21,25,30-35,44H,1-2,7,19-20,22-24H2,3-4H3/t25-,30?,31-,32+,33-,34+,35?,39?/m0/s1
• InChIKey: YTIDDJLIWZSBCF-JYQXBBMSSA-N
• XLogP: 5.73
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.70
LogP ≤ 5	5.73
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-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-2-N-naphthalen-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-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-2-N-naphthalen-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 23754963) is (5R,6R,7S)-6-N-benzyl-8-bromo-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-2-N-naphthalen-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-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-2-N-naphthalen-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-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-2-N-naphthalen-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)c2ccc4ccccc4c2)N([C@@H](CO)[C@@H](C)CC)C(=O)[C@H]13.

What is the InChIKey of (5R,6R,7S)-6-N-benzyl-8-bromo-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-2-N-naphthalen-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 YTIDDJLIWZSBCF-JYQXBBMSSA-N. The full InChI is InChI=1S/C39H44BrN3O5/c1-5-19-41(23-26-13-9-8-10-14-26)36(45)32-33-37(46)43(31(24-44)25(4)7-3)35(39(33)22-30(40)34(32)48-39)38(47)42(20-6-2)29-18-17-27-15-11-12-16-28(27)21-29/h5-6,8-18,21,25,30-35,44H,1-2,7,19-20,22-24H2,3-4H3/t25-,30?,31-,32+,33-,34+,35?,39?/m0/s1.

What are the key properties of (5R,6R,7S)-6-N-benzyl-8-bromo-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-2-N-naphthalen-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-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-2-N-naphthalen-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 714.70 g/mol, XLogP of 5.73, 13 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-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-2-N-naphthalen-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 23754963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).