(5S,6S,7R)-6-N-benzyl-2-N-butyl-3-[(2R)-1-hydroxypropan-2-yl]-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C31H43N3O4S — CID 23953789

About (5S,6S,7R)-6-N-benzyl-2-N-butyl-3-[(2R)-1-hydroxypropan-2-yl]-9-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,6S,7R)-6-N-benzyl-2-N-butyl-3-[(2R)-1-hydroxypropan-2-yl]-9-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 23953789) has the molecular formula C31H43N3O4S and a molecular weight of 553.77 g/mol. Its IUPAC name is (5S,6S,7R)-6-N-benzyl-2-N-butyl-3-[(2R)-1-hydroxypropan-2-yl]-9-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,6S,7R)-6-N-benzyl-2-N-butyl-3-[(2R)-1-hydroxypropan-2-yl]-9-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: 23953789
• Molecular Formula: C31H43N3O4S
• Molecular Weight: 553.77 g/mol
• Exact Mass: 553.30
• IUPAC Name: (5S,6S,7R)-6-N-benzyl-2-N-butyl-3-[(2R)-1-hydroxypropan-2-yl]-9-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(CCCC)C(=O)C1N([C@H](C)CO)C(=O)[C@@H]2[C@@H](C(=O)N(CC=C)Cc3ccccc3)[C@H]3CC(C)C12S3
• InChI: InChI=1S/C31H43N3O4S/c1-6-9-17-32(15-7-2)30(38)27-31-21(4)18-24(39-31)25(26(31)29(37)34(27)22(5)20-35)28(36)33(16-8-3)19-23-13-11-10-12-14-23/h7-8,10-14,21-22,24-27,35H,2-3,6,9,15-20H2,1,4-5H3/t21?,22-,24-,25+,26+,27?,31?/m1/s1
• InChIKey: DIJCQBKPUIMDRD-APCFDOBYSA-N
• XLogP: 3.73
• TPSA: 81.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.77
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
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 (5S,6S,7R)-6-N-benzyl-2-N-butyl-3-[(2R)-1-hydroxypropan-2-yl]-9-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,6S,7R)-6-N-benzyl-2-N-butyl-3-[(2R)-1-hydroxypropan-2-yl]-9-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 23953789) is (5S,6S,7R)-6-N-benzyl-2-N-butyl-3-[(2R)-1-hydroxypropan-2-yl]-9-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,6S,7R)-6-N-benzyl-2-N-butyl-3-[(2R)-1-hydroxypropan-2-yl]-9-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,6S,7R)-6-N-benzyl-2-N-butyl-3-[(2R)-1-hydroxypropan-2-yl]-9-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(CCCC)C(=O)C1N([C@H](C)CO)C(=O)[C@@H]2[C@@H](C(=O)N(CC=C)Cc3ccccc3)[C@H]3CC(C)C12S3.

What is the InChIKey of (5S,6S,7R)-6-N-benzyl-2-N-butyl-3-[(2R)-1-hydroxypropan-2-yl]-9-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 DIJCQBKPUIMDRD-APCFDOBYSA-N. The full InChI is InChI=1S/C31H43N3O4S/c1-6-9-17-32(15-7-2)30(38)27-31-21(4)18-24(39-31)25(26(31)29(37)34(27)22(5)20-35)28(36)33(16-8-3)19-23-13-11-10-12-14-23/h7-8,10-14,21-22,24-27,35H,2-3,6,9,15-20H2,1,4-5H3/t21?,22-,24-,25+,26+,27?,31?/m1/s1.

What are the key properties of (5S,6S,7R)-6-N-benzyl-2-N-butyl-3-[(2R)-1-hydroxypropan-2-yl]-9-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,6S,7R)-6-N-benzyl-2-N-butyl-3-[(2R)-1-hydroxypropan-2-yl]-9-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 553.77 g/mol, XLogP of 3.73, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,7R)-6-N-benzyl-2-N-butyl-3-[(2R)-1-hydroxypropan-2-yl]-9-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 23953789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).