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

C33H39BrN4O4 — CID 98180941

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

(1S,2S,5S,6R,7R)-3-[3-[benzyl(methyl)amino]propyl]-6-N-(4-bromophenyl)-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 98180941) has the molecular formula C33H39BrN4O4 and a molecular weight of 635.60 g/mol. Its IUPAC name is (1S,2S,5S,6R,7R)-3-[3-[benzyl(methyl)amino]propyl]-6-N-(4-bromophenyl)-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,2S,5S,6R,7R)-3-[3-[benzyl(methyl)amino]propyl]-6-N-(4-bromophenyl)-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 98180941
• Molecular Formula: C33H39BrN4O4
• Molecular Weight: 635.60 g/mol
• Exact Mass: 634.22
• IUPAC Name: (1S,2S,5S,6R,7R)-3-[3-[benzyl(methyl)amino]propyl]-6-N-(4-bromophenyl)-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: CN(CCCN1C(=O)[C@H]2[C@@H](C(=O)Nc3ccc(Br)cc3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1)Cc1ccccc1
• InChI: InChI=1S/C33H39BrN4O4/c1-37(21-22-9-4-2-5-10-22)19-8-20-38-29(31(40)36-24-11-6-3-7-12-24)33-18-17-26(42-33)27(28(33)32(38)41)30(39)35-25-15-13-23(34)14-16-25/h2,4-5,9-10,13-18,24,26-29H,3,6-8,11-12,19-21H2,1H3,(H,35,39)(H,36,40)/t26-,27+,28-,29-,33+/m1/s1
• InChIKey: KFDGOINRGGKHRC-AXGKCNHXSA-N
• XLogP: 4.51
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.60
LogP ≤ 5	4.51
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,6R,7R)-3-[3-[benzyl(methyl)amino]propyl]-6-N-(4-bromophenyl)-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,2S,5S,6R,7R)-3-[3-[benzyl(methyl)amino]propyl]-6-N-(4-bromophenyl)-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 98180941) is (1S,2S,5S,6R,7R)-3-[3-[benzyl(methyl)amino]propyl]-6-N-(4-bromophenyl)-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,2S,5S,6R,7R)-3-[3-[benzyl(methyl)amino]propyl]-6-N-(4-bromophenyl)-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,2S,5S,6R,7R)-3-[3-[benzyl(methyl)amino]propyl]-6-N-(4-bromophenyl)-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CN(CCCN1C(=O)[C@H]2[C@@H](C(=O)Nc3ccc(Br)cc3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1)Cc1ccccc1.

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

The InChIKey is KFDGOINRGGKHRC-AXGKCNHXSA-N. The full InChI is InChI=1S/C33H39BrN4O4/c1-37(21-22-9-4-2-5-10-22)19-8-20-38-29(31(40)36-24-11-6-3-7-12-24)33-18-17-26(42-33)27(28(33)32(38)41)30(39)35-25-15-13-23(34)14-16-25/h2,4-5,9-10,13-18,24,26-29H,3,6-8,11-12,19-21H2,1H3,(H,35,39)(H,36,40)/t26-,27+,28-,29-,33+/m1/s1.

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

(1S,2S,5S,6R,7R)-3-[3-[benzyl(methyl)amino]propyl]-6-N-(4-bromophenyl)-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 635.60 g/mol, XLogP of 4.51, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,5S,6R,7R)-3-[3-[benzyl(methyl)amino]propyl]-6-N-(4-bromophenyl)-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 98180941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).