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

C30H35N3O4S — CID 23897235

About (5S,6S,7R)-3-(2-hydroxyethyl)-6-N,7-dimethyl-2-N-naphthalen-2-yl-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)-3-(2-hydroxyethyl)-6-N,7-dimethyl-2-N-naphthalen-2-yl-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 23897235) has the molecular formula C30H35N3O4S and a molecular weight of 533.69 g/mol. Its IUPAC name is (5S,6S,7R)-3-(2-hydroxyethyl)-6-N,7-dimethyl-2-N-naphthalen-2-yl-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)-3-(2-hydroxyethyl)-6-N,7-dimethyl-2-N-naphthalen-2-yl-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: 23897235
• Molecular Formula: C30H35N3O4S
• Molecular Weight: 533.69 g/mol
• Exact Mass: 533.23
• IUPAC Name: (5S,6S,7R)-3-(2-hydroxyethyl)-6-N,7-dimethyl-2-N-naphthalen-2-yl-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(CCO)C(C(=O)N(CC=C)c3ccc4ccccc4c3)C23CC[C@@]1(C)S3
• InChI: InChI=1S/C30H35N3O4S/c1-5-15-31(4)26(35)23-24-27(36)33(17-18-34)25(30(24)14-13-29(23,3)38-30)28(37)32(16-6-2)22-12-11-20-9-7-8-10-21(20)19-22/h5-12,19,23-25,34H,1-2,13-18H2,3-4H3/t23-,24-,25?,29+,30?/m0/s1
• InChIKey: WEWPIXYOQJSTLX-JHEDDYHUSA-N
• XLogP: 3.48
• TPSA: 81.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.69
LogP ≤ 5	3.48
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,6S,7R)-3-(2-hydroxyethyl)-6-N,7-dimethyl-2-N-naphthalen-2-yl-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)-3-(2-hydroxyethyl)-6-N,7-dimethyl-2-N-naphthalen-2-yl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23897235) is (5S,6S,7R)-3-(2-hydroxyethyl)-6-N,7-dimethyl-2-N-naphthalen-2-yl-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)-3-(2-hydroxyethyl)-6-N,7-dimethyl-2-N-naphthalen-2-yl-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)-3-(2-hydroxyethyl)-6-N,7-dimethyl-2-N-naphthalen-2-yl-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(CCO)C(C(=O)N(CC=C)c3ccc4ccccc4c3)C23CC[C@@]1(C)S3.

What is the InChIKey of (5S,6S,7R)-3-(2-hydroxyethyl)-6-N,7-dimethyl-2-N-naphthalen-2-yl-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 WEWPIXYOQJSTLX-JHEDDYHUSA-N. The full InChI is InChI=1S/C30H35N3O4S/c1-5-15-31(4)26(35)23-24-27(36)33(17-18-34)25(30(24)14-13-29(23,3)38-30)28(37)32(16-6-2)22-12-11-20-9-7-8-10-21(20)19-22/h5-12,19,23-25,34H,1-2,13-18H2,3-4H3/t23-,24-,25?,29+,30?/m0/s1.

What are the key properties of (5S,6S,7R)-3-(2-hydroxyethyl)-6-N,7-dimethyl-2-N-naphthalen-2-yl-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)-3-(2-hydroxyethyl)-6-N,7-dimethyl-2-N-naphthalen-2-yl-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 533.69 g/mol, XLogP of 3.48, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,7R)-3-(2-hydroxyethyl)-6-N,7-dimethyl-2-N-naphthalen-2-yl-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 23897235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).