2-[[2-[1-[2-[2-[3-[[2-carboxy-6-methyl-3-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]phenyl]carbamoyl]pyridin-1-ium-1-yl]ethylsulfanyl]ethyl]pyridin-1-ium-3-yl]acetyl]amino]-3-methyl-6-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]benzoic acid

C63H76N14O16S3+2 — CID 25084549

About 2-[[2-[1-[2-[2-[3-[[2-carboxy-6-methyl-3-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]phenyl]carbamoyl]pyridin-1-ium-1-yl]ethylsulfanyl]ethyl]pyridin-1-ium-3-yl]acetyl]amino]-3-methyl-6-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]benzoic acid

2-[[2-[1-[2-[2-[3-[[2-carboxy-6-methyl-3-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]phenyl]carbamoyl]pyridin-1-ium-1-yl]ethylsulfanyl]ethyl]pyridin-1-ium-3-yl]acetyl]amino]-3-methyl-6-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]benzoic acid (PubChem CID 25084549) has the molecular formula C63H76N14O16S3+2 and a molecular weight of 1381.58 g/mol. Its IUPAC name is 2-[[2-[1-[2-[2-[3-[[2-carboxy-6-methyl-3-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]phenyl]carbamoyl]pyridin-1-ium-1-yl]ethylsulfanyl]ethyl]pyridin-1-ium-3-yl]acetyl]amino]-3-methyl-6-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[2-[1-[2-[2-[3-[[2-carboxy-6-methyl-3-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]phenyl]carbamoyl]pyridin-1-ium-1-yl]ethylsulfanyl]ethyl]pyridin-1-ium-3-yl]acetyl]amino]-3-methyl-6-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]benzoic acid
• PubChem CID: 25084549
• Molecular Formula: C63H76N14O16S3+2
• Molecular Weight: 1381.58 g/mol
• Exact Mass: 1380.47
• IUPAC Name: 2-[[2-[1-[2-[2-[3-[[2-carboxy-6-methyl-3-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]phenyl]carbamoyl]pyridin-1-ium-1-yl]ethylsulfanyl]ethyl]pyridin-1-ium-3-yl]acetyl]amino]-3-methyl-6-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]benzoic acid
• SMILES: Cc1ccc(S(=O)(=O)Nc2ccc(NNC(=O)C(=O)NCCCN3CCOCC3)cc2)c(C(=O)O)c1NC(=O)Cc1ccc[n+](CCSCC[n+]2cccc(C(=O)Nc3c(C)ccc(S(=O)(=O)Nc4ccc(NNC(=O)C(=O)NCCCN5CCOCC5)cc4)c3C(=O)O)c2)c1
• InChI: InChI=1S/C63H74N14O16S3/c1-42-9-19-50(95(88,89)72-48-15-11-46(12-16-48)68-70-60(82)58(80)64-21-5-25-74-27-33-92-34-28-74)53(62(84)85)55(42)66-52(78)39-44-7-3-23-76(40-44)31-37-94-38-32-77-24-4-8-45(41-77)57(79)67-56-43(2)10-20-51(54(56)63(86)87)96(90,91)73-49-17-13-47(14-18-49)69-71-61(83)59(81)65-22-6-26-75-29-35-93-36-30-75/h3-4,7-20,23-24,40-41H,5-6,21-22,25-39H2,1-2H3,(H10-2,64,65,66,67,68,69,70,71,72,73,78,79,80,81,82,83,84,85,86,87)/p+2
• InChIKey: JFLPSDRCBSFZNN-UHFFFAOYSA-P
• XLogP: 2.31
• TPSA: 398.30 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 19
• Rotatable Bonds: 31
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1381.58
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[1-[2-[2-[3-[[2-carboxy-6-methyl-3-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]phenyl]carbamoyl]pyridin-1-ium-1-yl]ethylsulfanyl]ethyl]pyridin-1-ium-3-yl]acetyl]amino]-3-methyl-6-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]benzoic acid?

The IUPAC name of 2-[[2-[1-[2-[2-[3-[[2-carboxy-6-methyl-3-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]phenyl]carbamoyl]pyridin-1-ium-1-yl]ethylsulfanyl]ethyl]pyridin-1-ium-3-yl]acetyl]amino]-3-methyl-6-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]benzoic acid (CID 25084549) is 2-[[2-[1-[2-[2-[3-[[2-carboxy-6-methyl-3-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]phenyl]carbamoyl]pyridin-1-ium-1-yl]ethylsulfanyl]ethyl]pyridin-1-ium-3-yl]acetyl]amino]-3-methyl-6-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]benzoic acid.

What is the SMILES notation for 2-[[2-[1-[2-[2-[3-[[2-carboxy-6-methyl-3-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]phenyl]carbamoyl]pyridin-1-ium-1-yl]ethylsulfanyl]ethyl]pyridin-1-ium-3-yl]acetyl]amino]-3-methyl-6-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]benzoic acid?

The canonical SMILES for 2-[[2-[1-[2-[2-[3-[[2-carboxy-6-methyl-3-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]phenyl]carbamoyl]pyridin-1-ium-1-yl]ethylsulfanyl]ethyl]pyridin-1-ium-3-yl]acetyl]amino]-3-methyl-6-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]benzoic acid is Cc1ccc(S(=O)(=O)Nc2ccc(NNC(=O)C(=O)NCCCN3CCOCC3)cc2)c(C(=O)O)c1NC(=O)Cc1ccc[n+](CCSCC[n+]2cccc(C(=O)Nc3c(C)ccc(S(=O)(=O)Nc4ccc(NNC(=O)C(=O)NCCCN5CCOCC5)cc4)c3C(=O)O)c2)c1.

What is the InChIKey of 2-[[2-[1-[2-[2-[3-[[2-carboxy-6-methyl-3-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]phenyl]carbamoyl]pyridin-1-ium-1-yl]ethylsulfanyl]ethyl]pyridin-1-ium-3-yl]acetyl]amino]-3-methyl-6-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]benzoic acid?

The InChIKey is JFLPSDRCBSFZNN-UHFFFAOYSA-P. The full InChI is InChI=1S/C63H74N14O16S3/c1-42-9-19-50(95(88,89)72-48-15-11-46(12-16-48)68-70-60(82)58(80)64-21-5-25-74-27-33-92-34-28-74)53(62(84)85)55(42)66-52(78)39-44-7-3-23-76(40-44)31-37-94-38-32-77-24-4-8-45(41-77)57(79)67-56-43(2)10-20-51(54(56)63(86)87)96(90,91)73-49-17-13-47(14-18-49)69-71-61(83)59(81)65-22-6-26-75-29-35-93-36-30-75/h3-4,7-20,23-24,40-41H,5-6,21-22,25-39H2,1-2H3,(H10-2,64,65,66,67,68,69,70,71,72,73,78,79,80,81,82,83,84,85,86,87)/p+2.

What are the key properties of 2-[[2-[1-[2-[2-[3-[[2-carboxy-6-methyl-3-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]phenyl]carbamoyl]pyridin-1-ium-1-yl]ethylsulfanyl]ethyl]pyridin-1-ium-3-yl]acetyl]amino]-3-methyl-6-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]benzoic acid?

2-[[2-[1-[2-[2-[3-[[2-carboxy-6-methyl-3-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]phenyl]carbamoyl]pyridin-1-ium-1-yl]ethylsulfanyl]ethyl]pyridin-1-ium-3-yl]acetyl]amino]-3-methyl-6-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]benzoic acid has a molecular weight of 1381.58 g/mol, XLogP of 2.31, 31 rotatable bonds, 12 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[1-[2-[2-[3-[[2-carboxy-6-methyl-3-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]phenyl]carbamoyl]pyridin-1-ium-1-yl]ethylsulfanyl]ethyl]pyridin-1-ium-3-yl]acetyl]amino]-3-methyl-6-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 25084549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).