2-[(9S)-9-[4-(diethylamino)phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-N-naphthalen-1-ylacetamide

C35H34N4O4S2 — CID 19250417

About 2-[(9S)-9-[4-(diethylamino)phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-N-naphthalen-1-ylacetamide

2-[(9S)-9-[4-(diethylamino)phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-N-naphthalen-1-ylacetamide (PubChem CID 19250417) has the molecular formula C35H34N4O4S2 and a molecular weight of 638.82 g/mol. Its IUPAC name is 2-[(9S)-9-[4-(diethylamino)phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-N-naphthalen-1-ylacetamide.

Molecular Properties

• Compound Name: 2-[(9S)-9-[4-(diethylamino)phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-N-naphthalen-1-ylacetamide
• PubChem CID: 19250417
• Molecular Formula: C35H34N4O4S2
• Molecular Weight: 638.82 g/mol
• Exact Mass: 638.20
• IUPAC Name: 2-[(9S)-9-[4-(diethylamino)phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-N-naphthalen-1-ylacetamide
• SMILES: CCN(CC)c1ccc(C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(CC(=O)Nc6cccc7ccccc67)C(=O)C45)C23)cc1
• InChI: InChI=1S/C35H34N4O4S2/c1-3-38(4-2)20-14-12-19(13-15-20)26-27-22-16-23(30(27)44-32-31(26)45-35(43)37-32)29-28(22)33(41)39(34(29)42)17-25(40)36-24-11-7-9-18-8-5-6-10-21(18)24/h5-15,22-23,26-30H,3-4,16-17H2,1-2H3,(H,36,40)(H,37,43)
• InChIKey: AHDROORMMIXLQI-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 102.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.82
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(9S)-9-[4-(diethylamino)phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-N-naphthalen-1-ylacetamide?

The IUPAC name of 2-[(9S)-9-[4-(diethylamino)phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-N-naphthalen-1-ylacetamide (CID 19250417) is 2-[(9S)-9-[4-(diethylamino)phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-N-naphthalen-1-ylacetamide.

What is the SMILES notation for 2-[(9S)-9-[4-(diethylamino)phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-N-naphthalen-1-ylacetamide?

The canonical SMILES for 2-[(9S)-9-[4-(diethylamino)phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-N-naphthalen-1-ylacetamide is CCN(CC)c1ccc(C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(CC(=O)Nc6cccc7ccccc67)C(=O)C45)C23)cc1.

What is the InChIKey of 2-[(9S)-9-[4-(diethylamino)phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-N-naphthalen-1-ylacetamide?

The InChIKey is AHDROORMMIXLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N4O4S2/c1-3-38(4-2)20-14-12-19(13-15-20)26-27-22-16-23(30(27)44-32-31(26)45-35(43)37-32)29-28(22)33(41)39(34(29)42)17-25(40)36-24-11-7-9-18-8-5-6-10-21(18)24/h5-15,22-23,26-30H,3-4,16-17H2,1-2H3,(H,36,40)(H,37,43).

What are the key properties of 2-[(9S)-9-[4-(diethylamino)phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-N-naphthalen-1-ylacetamide?

2-[(9S)-9-[4-(diethylamino)phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-N-naphthalen-1-ylacetamide has a molecular weight of 638.82 g/mol, XLogP of 5.55, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(9S)-9-[4-(diethylamino)phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-N-naphthalen-1-ylacetamide is sourced from PubChem (CID 19250417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).