(5R,6S,7S)-2-N-cyclohexyl-3-[(2R)-1-hydroxypropan-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

C28H43N3O5 — CID 25088747

About (5R,6S,7S)-2-N-cyclohexyl-3-[(2R)-1-hydroxypropan-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,7S)-2-N-cyclohexyl-3-[(2R)-1-hydroxypropan-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 25088747) has the molecular formula C28H43N3O5 and a molecular weight of 501.67 g/mol. Its IUPAC name is (5R,6S,7S)-2-N-cyclohexyl-3-[(2R)-1-hydroxypropan-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,7S)-2-N-cyclohexyl-3-[(2R)-1-hydroxypropan-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: 25088747
• Molecular Formula: C28H43N3O5
• Molecular Weight: 501.67 g/mol
• Exact Mass: 501.32
• IUPAC Name: (5R,6S,7S)-2-N-cyclohexyl-3-[(2R)-1-hydroxypropan-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]2CCC3(O2)C(C(=O)N(CC=C)C2CCCCC2)N([C@H](C)CO)C(=O)[C@H]13
• InChI: InChI=1S/C28H43N3O5/c1-5-15-29(16-6-2)25(33)22-21-13-14-28(36-21)23(22)26(34)31(19(4)18-32)24(28)27(35)30(17-7-3)20-11-9-8-10-12-20/h5,7,19-24,32H,1,3,6,8-18H2,2,4H3/t19-,21+,22-,23+,24?,28?/m1/s1
• InChIKey: SNGLFORLHNIPBX-NTVKXFKCSA-N
• XLogP: 2.51
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.67
LogP ≤ 5	2.51
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-cyclohexyl-3-[(2R)-1-hydroxypropan-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,7S)-2-N-cyclohexyl-3-[(2R)-1-hydroxypropan-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 25088747) is (5R,6S,7S)-2-N-cyclohexyl-3-[(2R)-1-hydroxypropan-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,7S)-2-N-cyclohexyl-3-[(2R)-1-hydroxypropan-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,7S)-2-N-cyclohexyl-3-[(2R)-1-hydroxypropan-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]2CCC3(O2)C(C(=O)N(CC=C)C2CCCCC2)N([C@H](C)CO)C(=O)[C@H]13.

What is the InChIKey of (5R,6S,7S)-2-N-cyclohexyl-3-[(2R)-1-hydroxypropan-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 SNGLFORLHNIPBX-NTVKXFKCSA-N. The full InChI is InChI=1S/C28H43N3O5/c1-5-15-29(16-6-2)25(33)22-21-13-14-28(36-21)23(22)26(34)31(19(4)18-32)24(28)27(35)30(17-7-3)20-11-9-8-10-12-20/h5,7,19-24,32H,1,3,6,8-18H2,2,4H3/t19-,21+,22-,23+,24?,28?/m1/s1.

What are the key properties of (5R,6S,7S)-2-N-cyclohexyl-3-[(2R)-1-hydroxypropan-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,7S)-2-N-cyclohexyl-3-[(2R)-1-hydroxypropan-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 501.67 g/mol, XLogP of 2.51, 11 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-cyclohexyl-3-[(2R)-1-hydroxypropan-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 25088747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).