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

C30H41N3O4S — CID 23869112

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

(5S,6R,7S)-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23869112) has the molecular formula C30H41N3O4S and a molecular weight of 539.74 g/mol. Its IUPAC name is (5S,6R,7S)-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5S,6R,7S)-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23869112
• Molecular Formula: C30H41N3O4S
• Molecular Weight: 539.74 g/mol
• Exact Mass: 539.28
• IUPAC Name: (5S,6R,7S)-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: C=CCN(CCC)C(=O)[C@@H]1[C@@H]2CCC3(S2)C(C(=O)N(CC=C)c2cc(C)ccc2C)N([C@H](C)CO)C(=O)[C@H]13
• InChI: InChI=1S/C30H41N3O4S/c1-7-14-31(15-8-2)27(35)24-23-12-13-30(38-23)25(24)28(36)33(21(6)18-34)26(30)29(37)32(16-9-3)22-17-19(4)10-11-20(22)5/h7,9-11,17,21,23-26,34H,1,3,8,12-16,18H2,2,4-6H3/t21-,23+,24-,25+,26?,30?/m1/s1
• InChIKey: KHPWVHMAJYNHLB-PZOBCETLSA-N
• XLogP: 3.72
• TPSA: 81.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.74
LogP ≤ 5	3.72
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-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5S,6R,7S)-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23869112) is (5S,6R,7S)-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

What is the SMILES notation for (5S,6R,7S)-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5S,6R,7S)-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C=CCN(CCC)C(=O)[C@@H]1[C@@H]2CCC3(S2)C(C(=O)N(CC=C)c2cc(C)ccc2C)N([C@H](C)CO)C(=O)[C@H]13.

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

The InChIKey is KHPWVHMAJYNHLB-PZOBCETLSA-N. The full InChI is InChI=1S/C30H41N3O4S/c1-7-14-31(15-8-2)27(35)24-23-12-13-30(38-23)25(24)28(36)33(21(6)18-34)26(30)29(37)32(16-9-3)22-17-19(4)10-11-20(22)5/h7,9-11,17,21,23-26,34H,1,3,8,12-16,18H2,2,4-6H3/t21-,23+,24-,25+,26?,30?/m1/s1.

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

(5S,6R,7S)-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 539.74 g/mol, XLogP of 3.72, 11 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-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23869112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).