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

C30H41N3O4S — CID 23812681

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

(5S,6R,7S)-2-N-butyl-3-[(2R)-1-hydroxypropan-2-yl]-9-methyl-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23812681) has the molecular formula C30H41N3O4S and a molecular weight of 539.74 g/mol. Its IUPAC name is (5S,6R,7S)-2-N-butyl-3-[(2R)-1-hydroxypropan-2-yl]-9-methyl-4-oxo-6-N-phenyl-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)-2-N-butyl-3-[(2R)-1-hydroxypropan-2-yl]-9-methyl-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23812681
• Molecular Formula: C30H41N3O4S
• Molecular Weight: 539.74 g/mol
• Exact Mass: 539.28
• IUPAC Name: (5S,6R,7S)-2-N-butyl-3-[(2R)-1-hydroxypropan-2-yl]-9-methyl-4-oxo-6-N-phenyl-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)c3ccccc3)[C@@H]3CC(C)C12S3
• InChI: InChI=1S/C30H41N3O4S/c1-6-9-17-31(15-7-2)29(37)26-30-20(4)18-23(38-30)24(25(30)28(36)33(26)21(5)19-34)27(35)32(16-8-3)22-13-11-10-12-14-22/h7-8,10-14,20-21,23-26,34H,2-3,6,9,15-19H2,1,4-5H3/t20?,21-,23+,24-,25+,26?,30?/m1/s1
• InChIKey: LTSIXINVGKBNDH-OWPAEMFQSA-N
• XLogP: 3.74
• TPSA: 81.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.74
LogP ≤ 5	3.74
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,6R,7S)-2-N-butyl-3-[(2R)-1-hydroxypropan-2-yl]-9-methyl-4-oxo-6-N-phenyl-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)-2-N-butyl-3-[(2R)-1-hydroxypropan-2-yl]-9-methyl-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23812681) is (5S,6R,7S)-2-N-butyl-3-[(2R)-1-hydroxypropan-2-yl]-9-methyl-4-oxo-6-N-phenyl-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)-2-N-butyl-3-[(2R)-1-hydroxypropan-2-yl]-9-methyl-4-oxo-6-N-phenyl-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)-2-N-butyl-3-[(2R)-1-hydroxypropan-2-yl]-9-methyl-4-oxo-6-N-phenyl-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)c3ccccc3)[C@@H]3CC(C)C12S3.

What is the InChIKey of (5S,6R,7S)-2-N-butyl-3-[(2R)-1-hydroxypropan-2-yl]-9-methyl-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is LTSIXINVGKBNDH-OWPAEMFQSA-N. The full InChI is InChI=1S/C30H41N3O4S/c1-6-9-17-31(15-7-2)29(37)26-30-20(4)18-23(38-30)24(25(30)28(36)33(26)21(5)19-34)27(35)32(16-8-3)22-13-11-10-12-14-22/h7-8,10-14,20-21,23-26,34H,2-3,6,9,15-19H2,1,4-5H3/t20?,21-,23+,24-,25+,26?,30?/m1/s1.

What are the key properties of (5S,6R,7S)-2-N-butyl-3-[(2R)-1-hydroxypropan-2-yl]-9-methyl-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5S,6R,7S)-2-N-butyl-3-[(2R)-1-hydroxypropan-2-yl]-9-methyl-4-oxo-6-N-phenyl-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 539.74 g/mol, XLogP of 3.74, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7S)-2-N-butyl-3-[(2R)-1-hydroxypropan-2-yl]-9-methyl-4-oxo-6-N-phenyl-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 23812681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).