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

C30H40Cl2N4O4 — CID 129437035

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

(1S,2S,5S,6S,7R)-3-[3-[butyl(methyl)amino]propyl]-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 129437035) has the molecular formula C30H40Cl2N4O4 and a molecular weight of 591.58 g/mol. Its IUPAC name is (1S,2S,5S,6S,7R)-3-[3-[butyl(methyl)amino]propyl]-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (1S,2S,5S,6S,7R)-3-[3-[butyl(methyl)amino]propyl]-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 129437035
• Molecular Formula: C30H40Cl2N4O4
• Molecular Weight: 591.58 g/mol
• Exact Mass: 590.24
• IUPAC Name: (1S,2S,5S,6S,7R)-3-[3-[butyl(methyl)amino]propyl]-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: CCCCN(C)CCCN1C(=O)[C@H]2[C@H](C(=O)Nc3ccc(Cl)c(Cl)c3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1
• InChI: InChI=1S/C30H40Cl2N4O4/c1-3-4-15-35(2)16-8-17-36-26(28(38)33-19-9-6-5-7-10-19)30-14-13-23(40-30)24(25(30)29(36)39)27(37)34-20-11-12-21(31)22(32)18-20/h11-14,18-19,23-26H,3-10,15-17H2,1-2H3,(H,33,38)(H,34,37)/t23-,24-,25-,26-,30+/m1/s1
• InChIKey: VLKSAKVGBZCEKP-JHBWFYOTSA-N
• XLogP: 4.65
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.58
LogP ≤ 5	4.65
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,2S,5S,6S,7R)-3-[3-[butyl(methyl)amino]propyl]-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of (1S,2S,5S,6S,7R)-3-[3-[butyl(methyl)amino]propyl]-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 129437035) is (1S,2S,5S,6S,7R)-3-[3-[butyl(methyl)amino]propyl]-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

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

The canonical SMILES for (1S,2S,5S,6S,7R)-3-[3-[butyl(methyl)amino]propyl]-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CCCCN(C)CCCN1C(=O)[C@H]2[C@H](C(=O)Nc3ccc(Cl)c(Cl)c3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1.

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

The InChIKey is VLKSAKVGBZCEKP-JHBWFYOTSA-N. The full InChI is InChI=1S/C30H40Cl2N4O4/c1-3-4-15-35(2)16-8-17-36-26(28(38)33-19-9-6-5-7-10-19)30-14-13-23(40-30)24(25(30)29(36)39)27(37)34-20-11-12-21(31)22(32)18-20/h11-14,18-19,23-26H,3-10,15-17H2,1-2H3,(H,33,38)(H,34,37)/t23-,24-,25-,26-,30+/m1/s1.

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

(1S,2S,5S,6S,7R)-3-[3-[butyl(methyl)amino]propyl]-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 591.58 g/mol, XLogP of 4.65, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,5S,6S,7R)-3-[3-[butyl(methyl)amino]propyl]-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 129437035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).