(5R,6S,7S)-2-N-butyl-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-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

C31H43N3O5 — CID 23813391

About (5R,6S,7S)-2-N-butyl-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-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,7S)-2-N-butyl-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-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 23813391) has the molecular formula C31H43N3O5 and a molecular weight of 537.70 g/mol. Its IUPAC name is (5R,6S,7S)-2-N-butyl-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-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,7S)-2-N-butyl-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-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: 23813391
• Molecular Formula: C31H43N3O5
• Molecular Weight: 537.70 g/mol
• Exact Mass: 537.32
• IUPAC Name: (5R,6S,7S)-2-N-butyl-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-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(CCCC)C(=O)C1N([C@H](C)CO)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)c3ccccc3)[C@@]3(C)OC12CC3C
• InChI: InChI=1S/C31H43N3O5/c1-7-10-18-32(16-8-2)29(38)26-31-19-21(4)30(6,39-31)24(25(31)28(37)34(26)22(5)20-35)27(36)33(17-9-3)23-14-12-11-13-15-23/h8-9,11-15,21-22,24-26,35H,2-3,7,10,16-20H2,1,4-6H3/t21?,22-,24-,25+,26?,30+,31?/m1/s1
• InChIKey: HZNIGGORHDGYGG-WYYGPKSGSA-N
• XLogP: 3.41
• 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	537.70
LogP ≤ 5	3.41
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)-2-N-butyl-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-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,7S)-2-N-butyl-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-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 23813391) is (5R,6S,7S)-2-N-butyl-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-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,7S)-2-N-butyl-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-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,7S)-2-N-butyl-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-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(CCCC)C(=O)C1N([C@H](C)CO)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)c3ccccc3)[C@@]3(C)OC12CC3C.

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

What are the key properties of (5R,6S,7S)-2-N-butyl-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-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,7S)-2-N-butyl-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-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 537.70 g/mol, XLogP of 3.41, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S,7S)-2-N-butyl-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-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 23813391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).