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

C34H40Cl2N4O4 — CID 129437363

About (1S,2S,5S,6S,7R)-3-[3-[benzyl(ethyl)amino]propyl]-2-N-cyclohexyl-6-N-(3,5-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-[benzyl(ethyl)amino]propyl]-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 129437363) has the molecular formula C34H40Cl2N4O4 and a molecular weight of 639.62 g/mol. Its IUPAC name is (1S,2S,5S,6S,7R)-3-[3-[benzyl(ethyl)amino]propyl]-2-N-cyclohexyl-6-N-(3,5-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-[benzyl(ethyl)amino]propyl]-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 129437363
• Molecular Formula: C34H40Cl2N4O4
• Molecular Weight: 639.62 g/mol
• Exact Mass: 638.24
• IUPAC Name: (1S,2S,5S,6S,7R)-3-[3-[benzyl(ethyl)amino]propyl]-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: CCN(CCCN1C(=O)[C@H]2[C@H](C(=O)Nc3cc(Cl)cc(Cl)c3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1)Cc1ccccc1
• InChI: InChI=1S/C34H40Cl2N4O4/c1-2-39(21-22-10-5-3-6-11-22)16-9-17-40-30(32(42)37-25-12-7-4-8-13-25)34-15-14-27(44-34)28(29(34)33(40)43)31(41)38-26-19-23(35)18-24(36)20-26/h3,5-6,10-11,14-15,18-20,25,27-30H,2,4,7-9,12-13,16-17,21H2,1H3,(H,37,42)(H,38,41)/t27-,28-,29-,30-,34+/m1/s1
• InChIKey: YWMBPVDTEHODPQ-GWKPCNLLSA-N
• XLogP: 5.44
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.62
LogP ≤ 5	5.44
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-[benzyl(ethyl)amino]propyl]-2-N-cyclohexyl-6-N-(3,5-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-[benzyl(ethyl)amino]propyl]-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 129437363) is (1S,2S,5S,6S,7R)-3-[3-[benzyl(ethyl)amino]propyl]-2-N-cyclohexyl-6-N-(3,5-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-[benzyl(ethyl)amino]propyl]-2-N-cyclohexyl-6-N-(3,5-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-[benzyl(ethyl)amino]propyl]-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CCN(CCCN1C(=O)[C@H]2[C@H](C(=O)Nc3cc(Cl)cc(Cl)c3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1)Cc1ccccc1.

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

The InChIKey is YWMBPVDTEHODPQ-GWKPCNLLSA-N. The full InChI is InChI=1S/C34H40Cl2N4O4/c1-2-39(21-22-10-5-3-6-11-22)16-9-17-40-30(32(42)37-25-12-7-4-8-13-25)34-15-14-27(44-34)28(29(34)33(40)43)31(41)38-26-19-23(35)18-24(36)20-26/h3,5-6,10-11,14-15,18-20,25,27-30H,2,4,7-9,12-13,16-17,21H2,1H3,(H,37,42)(H,38,41)/t27-,28-,29-,30-,34+/m1/s1.

What are the key properties of (1S,2S,5S,6S,7R)-3-[3-[benzyl(ethyl)amino]propyl]-2-N-cyclohexyl-6-N-(3,5-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-[benzyl(ethyl)amino]propyl]-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 639.62 g/mol, XLogP of 5.44, 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-[benzyl(ethyl)amino]propyl]-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 129437363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).