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

C30H41BrN4O4 — CID 98180960

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

(1S,2R,5S,6R,7R)-6-N-(4-bromophenyl)-3-[3-[butyl(methyl)amino]propyl]-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 98180960) has the molecular formula C30H41BrN4O4 and a molecular weight of 601.59 g/mol. Its IUPAC name is (1S,2R,5S,6R,7R)-6-N-(4-bromophenyl)-3-[3-[butyl(methyl)amino]propyl]-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (1S,2R,5S,6R,7R)-6-N-(4-bromophenyl)-3-[3-[butyl(methyl)amino]propyl]-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 98180960
• Molecular Formula: C30H41BrN4O4
• Molecular Weight: 601.59 g/mol
• Exact Mass: 600.23
• IUPAC Name: (1S,2R,5S,6R,7R)-6-N-(4-bromophenyl)-3-[3-[butyl(methyl)amino]propyl]-2-N-cyclohexyl-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(Br)cc3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1
• InChI: InChI=1S/C30H41BrN4O4/c1-3-4-17-34(2)18-8-19-35-26(28(37)33-21-9-6-5-7-10-21)30-16-15-23(39-30)24(25(30)29(35)38)27(36)32-22-13-11-20(31)12-14-22/h11-16,21,23-26H,3-10,17-19H2,1-2H3,(H,32,36)(H,33,37)/t23-,24+,25-,26+,30+/m1/s1
• InChIKey: QGTPYAFXZQQBLP-SJNNHYBDSA-N
• XLogP: 4.11
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.59
LogP ≤ 5	4.11
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,5S,6R,7R)-6-N-(4-bromophenyl)-3-[3-[butyl(methyl)amino]propyl]-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of (1S,2R,5S,6R,7R)-6-N-(4-bromophenyl)-3-[3-[butyl(methyl)amino]propyl]-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 98180960) is (1S,2R,5S,6R,7R)-6-N-(4-bromophenyl)-3-[3-[butyl(methyl)amino]propyl]-2-N-cyclohexyl-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,6R,7R)-6-N-(4-bromophenyl)-3-[3-[butyl(methyl)amino]propyl]-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for (1S,2R,5S,6R,7R)-6-N-(4-bromophenyl)-3-[3-[butyl(methyl)amino]propyl]-2-N-cyclohexyl-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(Br)cc3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1.

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

The InChIKey is QGTPYAFXZQQBLP-SJNNHYBDSA-N. The full InChI is InChI=1S/C30H41BrN4O4/c1-3-4-17-34(2)18-8-19-35-26(28(37)33-21-9-6-5-7-10-21)30-16-15-23(39-30)24(25(30)29(35)38)27(36)32-22-13-11-20(31)12-14-22/h11-16,21,23-26H,3-10,17-19H2,1-2H3,(H,32,36)(H,33,37)/t23-,24+,25-,26+,30+/m1/s1.

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

(1S,2R,5S,6R,7R)-6-N-(4-bromophenyl)-3-[3-[butyl(methyl)amino]propyl]-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 601.59 g/mol, XLogP of 4.11, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5S,6R,7R)-6-N-(4-bromophenyl)-3-[3-[butyl(methyl)amino]propyl]-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 98180960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).