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

C27H43N3O4S — CID 23869067

About (5S,6R,7S)-3-(2-hydroxyethyl)-7-methyl-4-oxo-2-N-pentan-2-yl-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)-3-(2-hydroxyethyl)-7-methyl-4-oxo-2-N-pentan-2-yl-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 23869067) has the molecular formula C27H43N3O4S and a molecular weight of 505.73 g/mol. Its IUPAC name is (5S,6R,7S)-3-(2-hydroxyethyl)-7-methyl-4-oxo-2-N-pentan-2-yl-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)-3-(2-hydroxyethyl)-7-methyl-4-oxo-2-N-pentan-2-yl-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: 23869067
• Molecular Formula: C27H43N3O4S
• Molecular Weight: 505.73 g/mol
• Exact Mass: 505.30
• IUPAC Name: (5S,6R,7S)-3-(2-hydroxyethyl)-7-methyl-4-oxo-2-N-pentan-2-yl-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]2C(=O)N(CCO)C(C(=O)N(CC=C)C(C)CCC)C23CC[C@]1(C)S3
• InChI: InChI=1S/C27H43N3O4S/c1-7-11-19(5)29(16-10-4)25(34)22-27-13-12-26(6,35-27)20(21(27)24(33)30(22)17-18-31)23(32)28(14-8-2)15-9-3/h8,10,19-22,31H,2,4,7,9,11-18H2,1,3,5-6H3/t19?,20-,21+,22?,26+,27?/m1/s1
• InChIKey: ZQSMCNRRQYBQEO-QGZVIEAPSA-N
• XLogP: 3.09
• TPSA: 81.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.73
LogP ≤ 5	3.09
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)-3-(2-hydroxyethyl)-7-methyl-4-oxo-2-N-pentan-2-yl-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)-3-(2-hydroxyethyl)-7-methyl-4-oxo-2-N-pentan-2-yl-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 23869067) is (5S,6R,7S)-3-(2-hydroxyethyl)-7-methyl-4-oxo-2-N-pentan-2-yl-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)-3-(2-hydroxyethyl)-7-methyl-4-oxo-2-N-pentan-2-yl-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)-3-(2-hydroxyethyl)-7-methyl-4-oxo-2-N-pentan-2-yl-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]2C(=O)N(CCO)C(C(=O)N(CC=C)C(C)CCC)C23CC[C@]1(C)S3.

What is the InChIKey of (5S,6R,7S)-3-(2-hydroxyethyl)-7-methyl-4-oxo-2-N-pentan-2-yl-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 ZQSMCNRRQYBQEO-QGZVIEAPSA-N. The full InChI is InChI=1S/C27H43N3O4S/c1-7-11-19(5)29(16-10-4)25(34)22-27-13-12-26(6,35-27)20(21(27)24(33)30(22)17-18-31)23(32)28(14-8-2)15-9-3/h8,10,19-22,31H,2,4,7,9,11-18H2,1,3,5-6H3/t19?,20-,21+,22?,26+,27?/m1/s1.

What are the key properties of (5S,6R,7S)-3-(2-hydroxyethyl)-7-methyl-4-oxo-2-N-pentan-2-yl-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)-3-(2-hydroxyethyl)-7-methyl-4-oxo-2-N-pentan-2-yl-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 505.73 g/mol, XLogP of 3.09, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7S)-3-(2-hydroxyethyl)-7-methyl-4-oxo-2-N-pentan-2-yl-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 23869067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).