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

C31H43ClN4O4 — CID 129436606

About (1S,2R,5R,6S,7S)-3-[2-[butyl(methyl)amino]ethyl]-6-N-(3-chlorophenyl)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-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]-6-N-(3-chlorophenyl)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 129436606) has the molecular formula C31H43ClN4O4 and a molecular weight of 571.16 g/mol. Its IUPAC name is (1S,2R,5R,6S,7S)-3-[2-[butyl(methyl)amino]ethyl]-6-N-(3-chlorophenyl)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-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]-6-N-(3-chlorophenyl)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 129436606
• Molecular Formula: C31H43ClN4O4
• Molecular Weight: 571.16 g/mol
• Exact Mass: 570.30
• IUPAC Name: (1S,2R,5R,6S,7S)-3-[2-[butyl(methyl)amino]ethyl]-6-N-(3-chlorophenyl)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-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(Cl)c3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCC[C@H](C)[C@H]1C
• InChI: InChI=1S/C31H43ClN4O4/c1-5-6-15-35(4)16-17-36-27(29(38)34-23-12-7-9-19(2)20(23)3)31-14-13-24(40-31)25(26(31)30(36)39)28(37)33-22-11-8-10-21(32)18-22/h8,10-11,13-14,18-20,23-27H,5-7,9,12,15-17H2,1-4H3,(H,33,37)(H,34,38)/t19-,20+,23+,24-,25+,26-,27-,31-/m0/s1
• InChIKey: QQOSCEBXZGFPQD-JJBVTFBISA-N
• XLogP: 4.10
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.16
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
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 (1S,2R,5R,6S,7S)-3-[2-[butyl(methyl)amino]ethyl]-6-N-(3-chlorophenyl)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-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]-6-N-(3-chlorophenyl)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 129436606) is (1S,2R,5R,6S,7S)-3-[2-[butyl(methyl)amino]ethyl]-6-N-(3-chlorophenyl)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-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]-6-N-(3-chlorophenyl)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-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]-6-N-(3-chlorophenyl)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-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(Cl)c3)[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]-6-N-(3-chlorophenyl)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The InChIKey is QQOSCEBXZGFPQD-JJBVTFBISA-N. The full InChI is InChI=1S/C31H43ClN4O4/c1-5-6-15-35(4)16-17-36-27(29(38)34-23-12-7-9-19(2)20(23)3)31-14-13-24(40-31)25(26(31)30(36)39)28(37)33-22-11-8-10-21(32)18-22/h8,10-11,13-14,18-20,23-27H,5-7,9,12,15-17H2,1-4H3,(H,33,37)(H,34,38)/t19-,20+,23+,24-,25+,26-,27-,31-/m0/s1.

What are the key properties of (1S,2R,5R,6S,7S)-3-[2-[butyl(methyl)amino]ethyl]-6-N-(3-chlorophenyl)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-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]-6-N-(3-chlorophenyl)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 571.16 g/mol, XLogP of 4.10, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,6S,7S)-3-[2-[butyl(methyl)amino]ethyl]-6-N-(3-chlorophenyl)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 129436606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).