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

C28H39N3O5 — CID 23755082

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

(5R,6S,7S)-6-N-benzyl-2-N-cyclohexyl-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23755082) has the molecular formula C28H39N3O5 and a molecular weight of 497.64 g/mol. Its IUPAC name is (5R,6S,7S)-6-N-benzyl-2-N-cyclohexyl-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5R,6S,7S)-6-N-benzyl-2-N-cyclohexyl-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23755082
• Molecular Formula: C28H39N3O5
• Molecular Weight: 497.64 g/mol
• Exact Mass: 497.29
• IUPAC Name: (5R,6S,7S)-6-N-benzyl-2-N-cyclohexyl-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: CC1CC23O[C@]1(C)[C@@H](C(=O)NCc1ccccc1)[C@H]2C(=O)N([C@H](C)CO)C3C(=O)NC1CCCCC1
• InChI: InChI=1S/C28H39N3O5/c1-17-14-28-22(21(27(17,3)36-28)24(33)29-15-19-10-6-4-7-11-19)26(35)31(18(2)16-32)23(28)25(34)30-20-12-8-5-9-13-20/h4,6-7,10-11,17-18,20-23,32H,5,8-9,12-16H2,1-3H3,(H,29,33)(H,30,34)/t17?,18-,21-,22+,23?,27+,28?/m1/s1
• InChIKey: FKFSZPMFHZVYQI-HHVADTMSSA-N
• XLogP: 2.14
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.64
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (5R,6S,7S)-6-N-benzyl-2-N-cyclohexyl-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23755082) is (5R,6S,7S)-6-N-benzyl-2-N-cyclohexyl-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-4-oxo-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-2-N-cyclohexyl-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5R,6S,7S)-6-N-benzyl-2-N-cyclohexyl-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CC1CC23O[C@]1(C)[C@@H](C(=O)NCc1ccccc1)[C@H]2C(=O)N([C@H](C)CO)C3C(=O)NC1CCCCC1.

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

The InChIKey is FKFSZPMFHZVYQI-HHVADTMSSA-N. The full InChI is InChI=1S/C28H39N3O5/c1-17-14-28-22(21(27(17,3)36-28)24(33)29-15-19-10-6-4-7-11-19)26(35)31(18(2)16-32)23(28)25(34)30-20-12-8-5-9-13-20/h4,6-7,10-11,17-18,20-23,32H,5,8-9,12-16H2,1-3H3,(H,29,33)(H,30,34)/t17?,18-,21-,22+,23?,27+,28?/m1/s1.

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

(5R,6S,7S)-6-N-benzyl-2-N-cyclohexyl-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 497.64 g/mol, XLogP of 2.14, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S,7S)-6-N-benzyl-2-N-cyclohexyl-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23755082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).