(1S,2R,5R,6S,7S)-3-[2-[butyl(methyl)amino]ethyl]-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C32H46N4O5 — CID 129436415

About (1S,2R,5R,6S,7S)-3-[2-[butyl(methyl)amino]ethyl]-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

(1S,2R,5R,6S,7S)-3-[2-[butyl(methyl)amino]ethyl]-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 129436415) has the molecular formula C32H46N4O5 and a molecular weight of 566.74 g/mol. Its IUPAC name is (1S,2R,5R,6S,7S)-3-[2-[butyl(methyl)amino]ethyl]-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (1S,2R,5R,6S,7S)-3-[2-[butyl(methyl)amino]ethyl]-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 129436415
• Molecular Formula: C32H46N4O5
• Molecular Weight: 566.74 g/mol
• Exact Mass: 566.35
• IUPAC Name: (1S,2R,5R,6S,7S)-3-[2-[butyl(methyl)amino]ethyl]-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: CCCCN(C)CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3ccc(OC)cc3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C
• InChI: InChI=1S/C32H46N4O5/c1-6-7-17-35(4)18-19-36-28(30(38)34-24-10-8-9-20(2)21(24)3)32-16-15-25(41-32)26(27(32)31(36)39)29(37)33-22-11-13-23(40-5)14-12-22/h11-16,20-21,24-28H,6-10,17-19H2,1-5H3,(H,33,37)(H,34,38)/t20-,21-,24-,25+,26-,27+,28+,32+/m1/s1
• InChIKey: OPRDWAOIGABHQO-UMNIRDISSA-N
• XLogP: 3.46
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.74
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6S,7S)-3-[2-[butyl(methyl)amino]ethyl]-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of (1S,2R,5R,6S,7S)-3-[2-[butyl(methyl)amino]ethyl]-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 129436415) is (1S,2R,5R,6S,7S)-3-[2-[butyl(methyl)amino]ethyl]-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

What is the SMILES notation for (1S,2R,5R,6S,7S)-3-[2-[butyl(methyl)amino]ethyl]-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for (1S,2R,5R,6S,7S)-3-[2-[butyl(methyl)amino]ethyl]-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CCCCN(C)CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3ccc(OC)cc3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C.

What is the InChIKey of (1S,2R,5R,6S,7S)-3-[2-[butyl(methyl)amino]ethyl]-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The InChIKey is OPRDWAOIGABHQO-UMNIRDISSA-N. The full InChI is InChI=1S/C32H46N4O5/c1-6-7-17-35(4)18-19-36-28(30(38)34-24-10-8-9-20(2)21(24)3)32-16-15-25(41-32)26(27(32)31(36)39)29(37)33-22-11-13-23(40-5)14-12-22/h11-16,20-21,24-28H,6-10,17-19H2,1-5H3,(H,33,37)(H,34,38)/t20-,21-,24-,25+,26-,27+,28+,32+/m1/s1.

What are the key properties of (1S,2R,5R,6S,7S)-3-[2-[butyl(methyl)amino]ethyl]-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

(1S,2R,5R,6S,7S)-3-[2-[butyl(methyl)amino]ethyl]-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 566.74 g/mol, XLogP of 3.46, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,6S,7S)-3-[2-[butyl(methyl)amino]ethyl]-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 129436415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).