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

C31H44N4O5 — CID 129435398

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

(1S,2R,5S,6S,7R)-3-[2-[butyl(methyl)amino]ethyl]-6-N-(3-methoxyphenyl)-2-N-[(1R,2S)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 129435398) has the molecular formula C31H44N4O5 and a molecular weight of 552.72 g/mol. Its IUPAC name is (1S,2R,5S,6S,7R)-3-[2-[butyl(methyl)amino]ethyl]-6-N-(3-methoxyphenyl)-2-N-[(1R,2S)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (1S,2R,5S,6S,7R)-3-[2-[butyl(methyl)amino]ethyl]-6-N-(3-methoxyphenyl)-2-N-[(1R,2S)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 129435398
• Molecular Formula: C31H44N4O5
• Molecular Weight: 552.72 g/mol
• Exact Mass: 552.33
• IUPAC Name: (1S,2R,5S,6S,7R)-3-[2-[butyl(methyl)amino]ethyl]-6-N-(3-methoxyphenyl)-2-N-[(1R,2S)-2-methylcyclohexyl]-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)Nc3cccc(OC)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1C
• InChI: InChI=1S/C31H44N4O5/c1-5-6-16-34(3)17-18-35-27(29(37)33-23-13-8-7-10-20(23)2)31-15-14-24(40-31)25(26(31)30(35)38)28(36)32-21-11-9-12-22(19-21)39-4/h9,11-12,14-15,19-20,23-27H,5-8,10,13,16-18H2,1-4H3,(H,32,36)(H,33,37)/t20-,23+,24+,25+,26+,27-,31-/m0/s1
• InChIKey: FEGXOTHIJLNQEW-IIFMPASPSA-N
• XLogP: 3.21
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.72
LogP ≤ 5	3.21
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,5S,6S,7R)-3-[2-[butyl(methyl)amino]ethyl]-6-N-(3-methoxyphenyl)-2-N-[(1R,2S)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of (1S,2R,5S,6S,7R)-3-[2-[butyl(methyl)amino]ethyl]-6-N-(3-methoxyphenyl)-2-N-[(1R,2S)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 129435398) is (1S,2R,5S,6S,7R)-3-[2-[butyl(methyl)amino]ethyl]-6-N-(3-methoxyphenyl)-2-N-[(1R,2S)-2-methylcyclohexyl]-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,5S,6S,7R)-3-[2-[butyl(methyl)amino]ethyl]-6-N-(3-methoxyphenyl)-2-N-[(1R,2S)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for (1S,2R,5S,6S,7R)-3-[2-[butyl(methyl)amino]ethyl]-6-N-(3-methoxyphenyl)-2-N-[(1R,2S)-2-methylcyclohexyl]-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)Nc3cccc(OC)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1C.

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

The InChIKey is FEGXOTHIJLNQEW-IIFMPASPSA-N. The full InChI is InChI=1S/C31H44N4O5/c1-5-6-16-34(3)17-18-35-27(29(37)33-23-13-8-7-10-20(23)2)31-15-14-24(40-31)25(26(31)30(35)38)28(36)32-21-11-9-12-22(19-21)39-4/h9,11-12,14-15,19-20,23-27H,5-8,10,13,16-18H2,1-4H3,(H,32,36)(H,33,37)/t20-,23+,24+,25+,26+,27-,31-/m0/s1.

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

(1S,2R,5S,6S,7R)-3-[2-[butyl(methyl)amino]ethyl]-6-N-(3-methoxyphenyl)-2-N-[(1R,2S)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 552.72 g/mol, XLogP of 3.21, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5S,6S,7R)-3-[2-[butyl(methyl)amino]ethyl]-6-N-(3-methoxyphenyl)-2-N-[(1R,2S)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 129435398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).