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

C27H33Cl2N3O4 — CID 99751359

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

(1S,2S,5R,6S,7S)-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-3-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 99751359) has the molecular formula C27H33Cl2N3O4 and a molecular weight of 534.48 g/mol. Its IUPAC name is (1S,2S,5R,6S,7S)-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-3-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (1S,2S,5R,6S,7S)-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-3-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 99751359
• Molecular Formula: C27H33Cl2N3O4
• Molecular Weight: 534.48 g/mol
• Exact Mass: 533.18
• IUPAC Name: (1S,2S,5R,6S,7S)-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-3-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: CC(C)CCN1C(=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
• InChI: InChI=1S/C27H33Cl2N3O4/c1-15(2)9-11-32-23(25(34)30-18-6-4-3-5-7-18)27-10-8-20(36-27)21(22(27)26(32)35)24(33)31-19-13-16(28)12-17(29)14-19/h8,10,12-15,18,20-23H,3-7,9,11H2,1-2H3,(H,30,34)(H,31,33)/t20-,21+,22-,23+,27-/m0/s1
• InChIKey: YMVQXAQIWSXHJV-ZUJRCILVSA-N
• XLogP: 4.58
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.48
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (1S,2S,5R,6S,7S)-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-3-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 99751359) is (1S,2S,5R,6S,7S)-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-3-(3-methylbutyl)-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,5R,6S,7S)-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-3-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for (1S,2S,5R,6S,7S)-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-3-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CC(C)CCN1C(=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.

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

The InChIKey is YMVQXAQIWSXHJV-ZUJRCILVSA-N. The full InChI is InChI=1S/C27H33Cl2N3O4/c1-15(2)9-11-32-23(25(34)30-18-6-4-3-5-7-18)27-10-8-20(36-27)21(22(27)26(32)35)24(33)31-19-13-16(28)12-17(29)14-19/h8,10,12-15,18,20-23H,3-7,9,11H2,1-2H3,(H,30,34)(H,31,33)/t20-,21+,22-,23+,27-/m0/s1.

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

(1S,2S,5R,6S,7S)-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-3-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 534.48 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,5R,6S,7S)-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-3-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 99751359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).