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

C31H43N3O5 — CID 23926259

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

(5R,6S,7S)-6-N-benzyl-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23926259) has the molecular formula C31H43N3O5 and a molecular weight of 537.70 g/mol. Its IUPAC name is (5R,6S,7S)-6-N-benzyl-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-4-oxo-2-N-propan-2-yl-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,7S)-6-N-benzyl-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23926259
• Molecular Formula: C31H43N3O5
• Molecular Weight: 537.70 g/mol
• Exact Mass: 537.32
• IUPAC Name: (5R,6S,7S)-6-N-benzyl-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-4-oxo-2-N-propan-2-yl-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]2C(=O)N([C@H](C)CO)C(C(=O)N(CC=C)C(C)C)C23CC(C)[C@]1(C)O3
• InChI: InChI=1S/C31H43N3O5/c1-8-15-32(18-23-13-11-10-12-14-23)27(36)24-25-28(37)34(22(6)19-35)26(29(38)33(16-9-2)20(3)4)31(25)17-21(5)30(24,7)39-31/h8-14,20-22,24-26,35H,1-2,15-19H2,3-7H3/t21?,22-,24-,25+,26?,30+,31?/m1/s1
• InChIKey: NPSGSGRLMQXVDR-WYYGPKSGSA-N
• XLogP: 3.02
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.70
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7S)-6-N-benzyl-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-4-oxo-2-N-propan-2-yl-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,7S)-6-N-benzyl-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23926259) is (5R,6S,7S)-6-N-benzyl-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-4-oxo-2-N-propan-2-yl-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,7S)-6-N-benzyl-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-4-oxo-2-N-propan-2-yl-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,7S)-6-N-benzyl-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-4-oxo-2-N-propan-2-yl-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]2C(=O)N([C@H](C)CO)C(C(=O)N(CC=C)C(C)C)C23CC(C)[C@]1(C)O3.

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

The InChIKey is NPSGSGRLMQXVDR-WYYGPKSGSA-N. The full InChI is InChI=1S/C31H43N3O5/c1-8-15-32(18-23-13-11-10-12-14-23)27(36)24-25-28(37)34(22(6)19-35)26(29(38)33(16-9-2)20(3)4)31(25)17-21(5)30(24,7)39-31/h8-14,20-22,24-26,35H,1-2,15-19H2,3-7H3/t21?,22-,24-,25+,26?,30+,31?/m1/s1.

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

(5R,6S,7S)-6-N-benzyl-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-4-oxo-2-N-propan-2-yl-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 537.70 g/mol, XLogP of 3.02, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S,7S)-6-N-benzyl-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-4-oxo-2-N-propan-2-yl-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 23926259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).