(5S,6R,7S)-6-N-benzyl-2-N-cyclohexyl-3-(6-hydroxyhexyl)-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C36H51N3O4S — CID 23812268

About (5S,6R,7S)-6-N-benzyl-2-N-cyclohexyl-3-(6-hydroxyhexyl)-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6R,7S)-6-N-benzyl-2-N-cyclohexyl-3-(6-hydroxyhexyl)-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23812268) has the molecular formula C36H51N3O4S and a molecular weight of 621.89 g/mol. Its IUPAC name is (5S,6R,7S)-6-N-benzyl-2-N-cyclohexyl-3-(6-hydroxyhexyl)-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5S,6R,7S)-6-N-benzyl-2-N-cyclohexyl-3-(6-hydroxyhexyl)-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23812268
• Molecular Formula: C36H51N3O4S
• Molecular Weight: 621.89 g/mol
• Exact Mass: 621.36
• IUPAC Name: (5S,6R,7S)-6-N-benzyl-2-N-cyclohexyl-3-(6-hydroxyhexyl)-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: C=CCN(Cc1ccccc1)C(=O)[C@H]1[C@H]2C(=O)N(CCCCCCO)C(C(=O)N(CC=C)C3CCCCC3)C23CC[C@]1(C)S3
• InChI: InChI=1S/C36H51N3O4S/c1-4-22-37(26-27-16-10-8-11-17-27)32(41)29-30-33(42)39(24-14-6-7-15-25-40)31(36(30)21-20-35(29,3)44-36)34(43)38(23-5-2)28-18-12-9-13-19-28/h4-5,8,10-11,16-17,28-31,40H,1-2,6-7,9,12-15,18-26H2,3H3/t29-,30+,31?,35+,36?/m1/s1
• InChIKey: XAUDBPCIOFEJHR-CUNXNXGYSA-N
• XLogP: 5.58
• TPSA: 81.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.89
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7S)-6-N-benzyl-2-N-cyclohexyl-3-(6-hydroxyhexyl)-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5S,6R,7S)-6-N-benzyl-2-N-cyclohexyl-3-(6-hydroxyhexyl)-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23812268) is (5S,6R,7S)-6-N-benzyl-2-N-cyclohexyl-3-(6-hydroxyhexyl)-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

What is the SMILES notation for (5S,6R,7S)-6-N-benzyl-2-N-cyclohexyl-3-(6-hydroxyhexyl)-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5S,6R,7S)-6-N-benzyl-2-N-cyclohexyl-3-(6-hydroxyhexyl)-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C=CCN(Cc1ccccc1)C(=O)[C@H]1[C@H]2C(=O)N(CCCCCCO)C(C(=O)N(CC=C)C3CCCCC3)C23CC[C@]1(C)S3.

What is the InChIKey of (5S,6R,7S)-6-N-benzyl-2-N-cyclohexyl-3-(6-hydroxyhexyl)-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is XAUDBPCIOFEJHR-CUNXNXGYSA-N. The full InChI is InChI=1S/C36H51N3O4S/c1-4-22-37(26-27-16-10-8-11-17-27)32(41)29-30-33(42)39(24-14-6-7-15-25-40)31(36(30)21-20-35(29,3)44-36)34(43)38(23-5-2)28-18-12-9-13-19-28/h4-5,8,10-11,16-17,28-31,40H,1-2,6-7,9,12-15,18-26H2,3H3/t29-,30+,31?,35+,36?/m1/s1.

What are the key properties of (5S,6R,7S)-6-N-benzyl-2-N-cyclohexyl-3-(6-hydroxyhexyl)-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5S,6R,7S)-6-N-benzyl-2-N-cyclohexyl-3-(6-hydroxyhexyl)-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 621.89 g/mol, XLogP of 5.58, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7S)-6-N-benzyl-2-N-cyclohexyl-3-(6-hydroxyhexyl)-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23812268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).