(5S,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-3-(3-hydroxypropyl)-6-N,7-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C28H36N6O4S — CID 23897161

About (5S,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-3-(3-hydroxypropyl)-6-N,7-dimethyl-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)-2-N-(benzotriazol-1-ylmethyl)-3-(3-hydroxypropyl)-6-N,7-dimethyl-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 23897161) has the molecular formula C28H36N6O4S and a molecular weight of 552.70 g/mol. Its IUPAC name is (5S,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-3-(3-hydroxypropyl)-6-N,7-dimethyl-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)-2-N-(benzotriazol-1-ylmethyl)-3-(3-hydroxypropyl)-6-N,7-dimethyl-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: 23897161
• Molecular Formula: C28H36N6O4S
• Molecular Weight: 552.70 g/mol
• Exact Mass: 552.25
• IUPAC Name: (5S,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-3-(3-hydroxypropyl)-6-N,7-dimethyl-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(C)C(=O)[C@H]1[C@H]2C(=O)N(CCCO)C(C(=O)N(CC=C)Cn3nnc4ccccc43)C23CC[C@]1(C)S3
• InChI: InChI=1S/C28H36N6O4S/c1-5-14-31(4)24(36)21-22-25(37)33(16-9-17-35)23(28(22)13-12-27(21,3)39-28)26(38)32(15-6-2)18-34-20-11-8-7-10-19(20)29-30-34/h5-8,10-11,21-23,35H,1-2,9,12-18H2,3-4H3/t21-,22+,23?,27+,28?/m1/s1
• InChIKey: ZNZIQUXPHMNMGL-YWLJYNQQSA-N
• XLogP: 1.91
• TPSA: 111.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.70
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(benzotriazol-1-ylmethyl)-3-(3-hydroxypropyl)-6-N,7-dimethyl-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)-2-N-(benzotriazol-1-ylmethyl)-3-(3-hydroxypropyl)-6-N,7-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23897161) is (5S,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-3-(3-hydroxypropyl)-6-N,7-dimethyl-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)-2-N-(benzotriazol-1-ylmethyl)-3-(3-hydroxypropyl)-6-N,7-dimethyl-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)-2-N-(benzotriazol-1-ylmethyl)-3-(3-hydroxypropyl)-6-N,7-dimethyl-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(C)C(=O)[C@H]1[C@H]2C(=O)N(CCCO)C(C(=O)N(CC=C)Cn3nnc4ccccc43)C23CC[C@]1(C)S3.

What is the InChIKey of (5S,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-3-(3-hydroxypropyl)-6-N,7-dimethyl-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 ZNZIQUXPHMNMGL-YWLJYNQQSA-N. The full InChI is InChI=1S/C28H36N6O4S/c1-5-14-31(4)24(36)21-22-25(37)33(16-9-17-35)23(28(22)13-12-27(21,3)39-28)26(38)32(15-6-2)18-34-20-11-8-7-10-19(20)29-30-34/h5-8,10-11,21-23,35H,1-2,9,12-18H2,3-4H3/t21-,22+,23?,27+,28?/m1/s1.

What are the key properties of (5S,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-3-(3-hydroxypropyl)-6-N,7-dimethyl-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)-2-N-(benzotriazol-1-ylmethyl)-3-(3-hydroxypropyl)-6-N,7-dimethyl-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 552.70 g/mol, XLogP of 1.91, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-3-(3-hydroxypropyl)-6-N,7-dimethyl-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 23897161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).