(5S,6S,7R)-2-N-tert-butyl-3-(6-hydroxyhexyl)-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

C28H45N3O4S — CID 23841230

About (5S,6S,7R)-2-N-tert-butyl-3-(6-hydroxyhexyl)-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,6S,7R)-2-N-tert-butyl-3-(6-hydroxyhexyl)-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 23841230) has the molecular formula C28H45N3O4S and a molecular weight of 519.75 g/mol. Its IUPAC name is (5S,6S,7R)-2-N-tert-butyl-3-(6-hydroxyhexyl)-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,6S,7R)-2-N-tert-butyl-3-(6-hydroxyhexyl)-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: 23841230
• Molecular Formula: C28H45N3O4S
• Molecular Weight: 519.75 g/mol
• Exact Mass: 519.31
• IUPAC Name: (5S,6S,7R)-2-N-tert-butyl-3-(6-hydroxyhexyl)-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(CCCCCCO)C(C(=O)N(CC=C)C(C)(C)C)C23CC[C@@]1(C)S3
• InChI: InChI=1S/C28H45N3O4S/c1-8-16-29(7)23(33)20-21-24(34)30(18-12-10-11-13-19-32)22(28(21)15-14-27(20,6)36-28)25(35)31(17-9-2)26(3,4)5/h8-9,20-22,32H,1-2,10-19H2,3-7H3/t20-,21-,22?,27+,28?/m0/s1
• InChIKey: XKUGYMBDGVRSSI-GOUOJDFBSA-N
• XLogP: 3.48
• TPSA: 81.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.75
LogP ≤ 5	3.48
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,6S,7R)-2-N-tert-butyl-3-(6-hydroxyhexyl)-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,6S,7R)-2-N-tert-butyl-3-(6-hydroxyhexyl)-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 23841230) is (5S,6S,7R)-2-N-tert-butyl-3-(6-hydroxyhexyl)-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,6S,7R)-2-N-tert-butyl-3-(6-hydroxyhexyl)-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,6S,7R)-2-N-tert-butyl-3-(6-hydroxyhexyl)-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(CCCCCCO)C(C(=O)N(CC=C)C(C)(C)C)C23CC[C@@]1(C)S3.

What is the InChIKey of (5S,6S,7R)-2-N-tert-butyl-3-(6-hydroxyhexyl)-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 XKUGYMBDGVRSSI-GOUOJDFBSA-N. The full InChI is InChI=1S/C28H45N3O4S/c1-8-16-29(7)23(33)20-21-24(34)30(18-12-10-11-13-19-32)22(28(21)15-14-27(20,6)36-28)25(35)31(17-9-2)26(3,4)5/h8-9,20-22,32H,1-2,10-19H2,3-7H3/t20-,21-,22?,27+,28?/m0/s1.

What are the key properties of (5S,6S,7R)-2-N-tert-butyl-3-(6-hydroxyhexyl)-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,6S,7R)-2-N-tert-butyl-3-(6-hydroxyhexyl)-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 519.75 g/mol, XLogP of 3.48, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,7R)-2-N-tert-butyl-3-(6-hydroxyhexyl)-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 23841230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).