(5S,6R,7S)-2-N-cyclohexyl-3-(2-hydroxyethyl)-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

C27H41N3O4S — CID 25091210

About (5S,6R,7S)-2-N-cyclohexyl-3-(2-hydroxyethyl)-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-cyclohexyl-3-(2-hydroxyethyl)-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 25091210) has the molecular formula C27H41N3O4S and a molecular weight of 503.71 g/mol. Its IUPAC name is (5S,6R,7S)-2-N-cyclohexyl-3-(2-hydroxyethyl)-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-cyclohexyl-3-(2-hydroxyethyl)-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: 25091210
• Molecular Formula: C27H41N3O4S
• Molecular Weight: 503.71 g/mol
• Exact Mass: 503.28
• IUPAC Name: (5S,6R,7S)-2-N-cyclohexyl-3-(2-hydroxyethyl)-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)C2CCCCC2)N(CCO)C(=O)[C@H]13
• InChI: InChI=1S/C27H41N3O4S/c1-4-14-28(15-5-2)24(32)21-20-12-13-27(35-20)22(21)25(33)30(17-18-31)23(27)26(34)29(16-6-3)19-10-8-7-9-11-19/h4,6,19-23,31H,1,3,5,7-18H2,2H3/t20-,21+,22-,23?,27?/m0/s1
• InChIKey: XEIQARNYBZYJLO-NJKQDDEASA-N
• XLogP: 2.84
• TPSA: 81.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.71
LogP ≤ 5	2.84
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-cyclohexyl-3-(2-hydroxyethyl)-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-cyclohexyl-3-(2-hydroxyethyl)-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 25091210) is (5S,6R,7S)-2-N-cyclohexyl-3-(2-hydroxyethyl)-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-cyclohexyl-3-(2-hydroxyethyl)-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-cyclohexyl-3-(2-hydroxyethyl)-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)C2CCCCC2)N(CCO)C(=O)[C@H]13.

What is the InChIKey of (5S,6R,7S)-2-N-cyclohexyl-3-(2-hydroxyethyl)-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 XEIQARNYBZYJLO-NJKQDDEASA-N. The full InChI is InChI=1S/C27H41N3O4S/c1-4-14-28(15-5-2)24(32)21-20-12-13-27(35-20)22(21)25(33)30(17-18-31)23(27)26(34)29(16-6-3)19-10-8-7-9-11-19/h4,6,19-23,31H,1,3,5,7-18H2,2H3/t20-,21+,22-,23?,27?/m0/s1.

What are the key properties of (5S,6R,7S)-2-N-cyclohexyl-3-(2-hydroxyethyl)-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-cyclohexyl-3-(2-hydroxyethyl)-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 503.71 g/mol, XLogP of 2.84, 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-cyclohexyl-3-(2-hydroxyethyl)-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 25091210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).