5-[[3-[[1-amino-1,5,8-trioxo-8-[3-[2-[2-[3-(pent-4-ynoylamino)propoxy]ethoxy]ethoxy]propylamino]octan-4-yl]amino]-3-oxopropyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C47H56N6O13S — CID 58369906

About 5-[[3-[[1-amino-1,5,8-trioxo-8-[3-[2-[2-[3-(pent-4-ynoylamino)propoxy]ethoxy]ethoxy]propylamino]octan-4-yl]amino]-3-oxopropyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

5-[[3-[[1-amino-1,5,8-trioxo-8-[3-[2-[2-[3-(pent-4-ynoylamino)propoxy]ethoxy]ethoxy]propylamino]octan-4-yl]amino]-3-oxopropyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 58369906) has the molecular formula C47H56N6O13S and a molecular weight of 945.06 g/mol. Its IUPAC name is 5-[[3-[[1-amino-1,5,8-trioxo-8-[3-[2-[2-[3-(pent-4-ynoylamino)propoxy]ethoxy]ethoxy]propylamino]octan-4-yl]amino]-3-oxopropyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

• Compound Name: 5-[[3-[[1-amino-1,5,8-trioxo-8-[3-[2-[2-[3-(pent-4-ynoylamino)propoxy]ethoxy]ethoxy]propylamino]octan-4-yl]amino]-3-oxopropyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• PubChem CID: 58369906
• Molecular Formula: C47H56N6O13S
• Molecular Weight: 945.06 g/mol
• Exact Mass: 944.36
• IUPAC Name: 5-[[3-[[1-amino-1,5,8-trioxo-8-[3-[2-[2-[3-(pent-4-ynoylamino)propoxy]ethoxy]ethoxy]propylamino]octan-4-yl]amino]-3-oxopropyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• SMILES: C#CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCC(=O)C(CCC(N)=O)NC(=O)CCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
• InChI: InChI=1S/C47H56N6O13S/c1-2-3-6-42(58)49-18-4-21-63-23-25-65-26-24-64-22-5-19-50-43(59)16-14-38(56)37(13-15-41(48)57)53-44(60)17-20-51-47(67)52-30-7-10-33(36(27-30)46(61)62)45-34-11-8-31(54)28-39(34)66-40-29-32(55)9-12-35(40)45/h1,7-12,27-29,37,54H,3-6,13-26H2,(H2,48,57)(H,49,58)(H,50,59)(H,53,60)(H,61,62)(H2,51,52,67)
• InChIKey: PARYWRKDVCIGDQ-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 286.95 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 30
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	945.06
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[[1-amino-1,5,8-trioxo-8-[3-[2-[2-[3-(pent-4-ynoylamino)propoxy]ethoxy]ethoxy]propylamino]octan-4-yl]amino]-3-oxopropyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The IUPAC name of 5-[[3-[[1-amino-1,5,8-trioxo-8-[3-[2-[2-[3-(pent-4-ynoylamino)propoxy]ethoxy]ethoxy]propylamino]octan-4-yl]amino]-3-oxopropyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 58369906) is 5-[[3-[[1-amino-1,5,8-trioxo-8-[3-[2-[2-[3-(pent-4-ynoylamino)propoxy]ethoxy]ethoxy]propylamino]octan-4-yl]amino]-3-oxopropyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

What is the SMILES notation for 5-[[3-[[1-amino-1,5,8-trioxo-8-[3-[2-[2-[3-(pent-4-ynoylamino)propoxy]ethoxy]ethoxy]propylamino]octan-4-yl]amino]-3-oxopropyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The canonical SMILES for 5-[[3-[[1-amino-1,5,8-trioxo-8-[3-[2-[2-[3-(pent-4-ynoylamino)propoxy]ethoxy]ethoxy]propylamino]octan-4-yl]amino]-3-oxopropyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is C#CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCC(=O)C(CCC(N)=O)NC(=O)CCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1.

What is the InChIKey of 5-[[3-[[1-amino-1,5,8-trioxo-8-[3-[2-[2-[3-(pent-4-ynoylamino)propoxy]ethoxy]ethoxy]propylamino]octan-4-yl]amino]-3-oxopropyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The InChIKey is PARYWRKDVCIGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H56N6O13S/c1-2-3-6-42(58)49-18-4-21-63-23-25-65-26-24-64-22-5-19-50-43(59)16-14-38(56)37(13-15-41(48)57)53-44(60)17-20-51-47(67)52-30-7-10-33(36(27-30)46(61)62)45-34-11-8-31(54)28-39(34)66-40-29-32(55)9-12-35(40)45/h1,7-12,27-29,37,54H,3-6,13-26H2,(H2,48,57)(H,49,58)(H,50,59)(H,53,60)(H,61,62)(H2,51,52,67).

What are the key properties of 5-[[3-[[1-amino-1,5,8-trioxo-8-[3-[2-[2-[3-(pent-4-ynoylamino)propoxy]ethoxy]ethoxy]propylamino]octan-4-yl]amino]-3-oxopropyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

5-[[3-[[1-amino-1,5,8-trioxo-8-[3-[2-[2-[3-(pent-4-ynoylamino)propoxy]ethoxy]ethoxy]propylamino]octan-4-yl]amino]-3-oxopropyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 945.06 g/mol, XLogP of 3.22, 30 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-[[1-amino-1,5,8-trioxo-8-[3-[2-[2-[3-(pent-4-ynoylamino)propoxy]ethoxy]ethoxy]propylamino]octan-4-yl]amino]-3-oxopropyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 58369906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).