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

C34H42N4O4S — CID 99749182

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

(1R,2R,5S,6S,7R)-3-[3-[benzyl(methyl)amino]propyl]-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 99749182) has the molecular formula C34H42N4O4S and a molecular weight of 602.80 g/mol. Its IUPAC name is (1R,2R,5S,6S,7R)-3-[3-[benzyl(methyl)amino]propyl]-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (1R,2R,5S,6S,7R)-3-[3-[benzyl(methyl)amino]propyl]-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 99749182
• Molecular Formula: C34H42N4O4S
• Molecular Weight: 602.80 g/mol
• Exact Mass: 602.29
• IUPAC Name: (1R,2R,5S,6S,7R)-3-[3-[benzyl(methyl)amino]propyl]-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: CSc1cccc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@H](C(=O)NC3CCCCC3)N(CCCN(C)Cc3ccccc3)C(=O)[C@@H]24)c1
• InChI: InChI=1S/C34H42N4O4S/c1-37(22-23-11-5-3-6-12-23)19-10-20-38-30(32(40)35-24-13-7-4-8-14-24)34-18-17-27(42-34)28(29(34)33(38)41)31(39)36-25-15-9-16-26(21-25)43-2/h3,5-6,9,11-12,15-18,21,24,27-30H,4,7-8,10,13-14,19-20,22H2,1-2H3,(H,35,40)(H,36,39)/t27-,28-,29-,30+,34-/m1/s1
• InChIKey: XDXPBMSZPZNQBO-CFYNZLEISA-N
• XLogP: 4.47
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.80
LogP ≤ 5	4.47
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 (1R,2R,5S,6S,7R)-3-[3-[benzyl(methyl)amino]propyl]-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of (1R,2R,5S,6S,7R)-3-[3-[benzyl(methyl)amino]propyl]-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 99749182) is (1R,2R,5S,6S,7R)-3-[3-[benzyl(methyl)amino]propyl]-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

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

The canonical SMILES for (1R,2R,5S,6S,7R)-3-[3-[benzyl(methyl)amino]propyl]-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CSc1cccc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@H](C(=O)NC3CCCCC3)N(CCCN(C)Cc3ccccc3)C(=O)[C@@H]24)c1.

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

The InChIKey is XDXPBMSZPZNQBO-CFYNZLEISA-N. The full InChI is InChI=1S/C34H42N4O4S/c1-37(22-23-11-5-3-6-12-23)19-10-20-38-30(32(40)35-24-13-7-4-8-14-24)34-18-17-27(42-34)28(29(34)33(38)41)31(39)36-25-15-9-16-26(21-25)43-2/h3,5-6,9,11-12,15-18,21,24,27-30H,4,7-8,10,13-14,19-20,22H2,1-2H3,(H,35,40)(H,36,39)/t27-,28-,29-,30+,34-/m1/s1.

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

(1R,2R,5S,6S,7R)-3-[3-[benzyl(methyl)amino]propyl]-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 602.80 g/mol, XLogP of 4.47, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,5S,6S,7R)-3-[3-[benzyl(methyl)amino]propyl]-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 99749182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).