N'-[4-[[(E)-1-hydroxy-2-[3-[[2-[2-[[1-[2-[4-[2-[2-(2-hydroxyethylamino)-2-oxoacetyl]hydrazinyl]-3-methoxyanilino]-2-oxoethyl]pyridin-1-ium-3-carbonyl]amino]ethylsulfanyl]ethylamino]oxymethyl]pyridin-1-ium-1-yl]ethenyl]amino]-2-methoxyphenyl]imino-N-(3-morpholin-4-ylpropyl)oxamide

C47H61N13O12S+2 — CID 58883970

About N'-[4-[[(E)-1-hydroxy-2-[3-[[2-[2-[[1-[2-[4-[2-[2-(2-hydroxyethylamino)-2-oxoacetyl]hydrazinyl]-3-methoxyanilino]-2-oxoethyl]pyridin-1-ium-3-carbonyl]amino]ethylsulfanyl]ethylamino]oxymethyl]pyridin-1-ium-1-yl]ethenyl]amino]-2-methoxyphenyl]imino-N-(3-morpholin-4-ylpropyl)oxamide

N'-[4-[[(E)-1-hydroxy-2-[3-[[2-[2-[[1-[2-[4-[2-[2-(2-hydroxyethylamino)-2-oxoacetyl]hydrazinyl]-3-methoxyanilino]-2-oxoethyl]pyridin-1-ium-3-carbonyl]amino]ethylsulfanyl]ethylamino]oxymethyl]pyridin-1-ium-1-yl]ethenyl]amino]-2-methoxyphenyl]imino-N-(3-morpholin-4-ylpropyl)oxamide (PubChem CID 58883970) has the molecular formula C47H61N13O12S+2 and a molecular weight of 1032.15 g/mol. Its IUPAC name is N'-[4-[[(E)-1-hydroxy-2-[3-[[2-[2-[[1-[2-[4-[2-[2-(2-hydroxyethylamino)-2-oxoacetyl]hydrazinyl]-3-methoxyanilino]-2-oxoethyl]pyridin-1-ium-3-carbonyl]amino]ethylsulfanyl]ethylamino]oxymethyl]pyridin-1-ium-1-yl]ethenyl]amino]-2-methoxyphenyl]imino-N-(3-morpholin-4-ylpropyl)oxamide.

Molecular Properties

• Compound Name: N'-[4-[[(E)-1-hydroxy-2-[3-[[2-[2-[[1-[2-[4-[2-[2-(2-hydroxyethylamino)-2-oxoacetyl]hydrazinyl]-3-methoxyanilino]-2-oxoethyl]pyridin-1-ium-3-carbonyl]amino]ethylsulfanyl]ethylamino]oxymethyl]pyridin-1-ium-1-yl]ethenyl]amino]-2-methoxyphenyl]imino-N-(3-morpholin-4-ylpropyl)oxamide
• PubChem CID: 58883970
• Molecular Formula: C47H61N13O12S+2
• Molecular Weight: 1032.15 g/mol
• Exact Mass: 1031.43
• IUPAC Name: N'-[4-[[(E)-1-hydroxy-2-[3-[[2-[2-[[1-[2-[4-[2-[2-(2-hydroxyethylamino)-2-oxoacetyl]hydrazinyl]-3-methoxyanilino]-2-oxoethyl]pyridin-1-ium-3-carbonyl]amino]ethylsulfanyl]ethylamino]oxymethyl]pyridin-1-ium-1-yl]ethenyl]amino]-2-methoxyphenyl]imino-N-(3-morpholin-4-ylpropyl)oxamide
• SMILES: COc1cc(N/C(O)=C\[n+]2cccc(CONCCSCCNC(=O)c3ccc[n+](CC(=O)Nc4ccc(NNC(=O)C(=O)NCCO)c(OC)c4)c3)c2)ccc1/N=N/C(=O)C(=O)NCCCN1CCOCC1
• InChI: InChI=1S/C47H59N13O12S/c1-69-39-26-35(8-10-37(39)54-56-46(67)44(65)48-12-5-18-58-19-22-71-23-20-58)52-41(62)30-59-16-3-6-33(28-59)32-72-51-15-25-73-24-14-50-43(64)34-7-4-17-60(29-34)31-42(63)53-36-9-11-38(40(27-36)70-2)55-57-47(68)45(66)49-13-21-61/h3-4,6-11,16-17,26-30,51,61H,5,12-15,18-25,31-32H2,1-2H3,(H6-2,48,49,50,52,53,54,55,56,57,62,63,64,65,66,67,68)/p+2/b41-30+
• InChIKey: STGDXWRENKMXOE-AETRBLLXSA-P
• XLogP: 0.53
• TPSA: 311.76 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 27
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1032.15
LogP ≤ 5	0.53
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[4-[[(E)-1-hydroxy-2-[3-[[2-[2-[[1-[2-[4-[2-[2-(2-hydroxyethylamino)-2-oxoacetyl]hydrazinyl]-3-methoxyanilino]-2-oxoethyl]pyridin-1-ium-3-carbonyl]amino]ethylsulfanyl]ethylamino]oxymethyl]pyridin-1-ium-1-yl]ethenyl]amino]-2-methoxyphenyl]imino-N-(3-morpholin-4-ylpropyl)oxamide?

The IUPAC name of N'-[4-[[(E)-1-hydroxy-2-[3-[[2-[2-[[1-[2-[4-[2-[2-(2-hydroxyethylamino)-2-oxoacetyl]hydrazinyl]-3-methoxyanilino]-2-oxoethyl]pyridin-1-ium-3-carbonyl]amino]ethylsulfanyl]ethylamino]oxymethyl]pyridin-1-ium-1-yl]ethenyl]amino]-2-methoxyphenyl]imino-N-(3-morpholin-4-ylpropyl)oxamide (CID 58883970) is N'-[4-[[(E)-1-hydroxy-2-[3-[[2-[2-[[1-[2-[4-[2-[2-(2-hydroxyethylamino)-2-oxoacetyl]hydrazinyl]-3-methoxyanilino]-2-oxoethyl]pyridin-1-ium-3-carbonyl]amino]ethylsulfanyl]ethylamino]oxymethyl]pyridin-1-ium-1-yl]ethenyl]amino]-2-methoxyphenyl]imino-N-(3-morpholin-4-ylpropyl)oxamide.

What is the SMILES notation for N'-[4-[[(E)-1-hydroxy-2-[3-[[2-[2-[[1-[2-[4-[2-[2-(2-hydroxyethylamino)-2-oxoacetyl]hydrazinyl]-3-methoxyanilino]-2-oxoethyl]pyridin-1-ium-3-carbonyl]amino]ethylsulfanyl]ethylamino]oxymethyl]pyridin-1-ium-1-yl]ethenyl]amino]-2-methoxyphenyl]imino-N-(3-morpholin-4-ylpropyl)oxamide?

The canonical SMILES for N'-[4-[[(E)-1-hydroxy-2-[3-[[2-[2-[[1-[2-[4-[2-[2-(2-hydroxyethylamino)-2-oxoacetyl]hydrazinyl]-3-methoxyanilino]-2-oxoethyl]pyridin-1-ium-3-carbonyl]amino]ethylsulfanyl]ethylamino]oxymethyl]pyridin-1-ium-1-yl]ethenyl]amino]-2-methoxyphenyl]imino-N-(3-morpholin-4-ylpropyl)oxamide is COc1cc(N/C(O)=C\[n+]2cccc(CONCCSCCNC(=O)c3ccc[n+](CC(=O)Nc4ccc(NNC(=O)C(=O)NCCO)c(OC)c4)c3)c2)ccc1/N=N/C(=O)C(=O)NCCCN1CCOCC1.

What is the InChIKey of N'-[4-[[(E)-1-hydroxy-2-[3-[[2-[2-[[1-[2-[4-[2-[2-(2-hydroxyethylamino)-2-oxoacetyl]hydrazinyl]-3-methoxyanilino]-2-oxoethyl]pyridin-1-ium-3-carbonyl]amino]ethylsulfanyl]ethylamino]oxymethyl]pyridin-1-ium-1-yl]ethenyl]amino]-2-methoxyphenyl]imino-N-(3-morpholin-4-ylpropyl)oxamide?

The InChIKey is STGDXWRENKMXOE-AETRBLLXSA-P. The full InChI is InChI=1S/C47H59N13O12S/c1-69-39-26-35(8-10-37(39)54-56-46(67)44(65)48-12-5-18-58-19-22-71-23-20-58)52-41(62)30-59-16-3-6-33(28-59)32-72-51-15-25-73-24-14-50-43(64)34-7-4-17-60(29-34)31-42(63)53-36-9-11-38(40(27-36)70-2)55-57-47(68)45(66)49-13-21-61/h3-4,6-11,16-17,26-30,51,61H,5,12-15,18-25,31-32H2,1-2H3,(H6-2,48,49,50,52,53,54,55,56,57,62,63,64,65,66,67,68)/p+2/b41-30+.

What are the key properties of N'-[4-[[(E)-1-hydroxy-2-[3-[[2-[2-[[1-[2-[4-[2-[2-(2-hydroxyethylamino)-2-oxoacetyl]hydrazinyl]-3-methoxyanilino]-2-oxoethyl]pyridin-1-ium-3-carbonyl]amino]ethylsulfanyl]ethylamino]oxymethyl]pyridin-1-ium-1-yl]ethenyl]amino]-2-methoxyphenyl]imino-N-(3-morpholin-4-ylpropyl)oxamide?

N'-[4-[[(E)-1-hydroxy-2-[3-[[2-[2-[[1-[2-[4-[2-[2-(2-hydroxyethylamino)-2-oxoacetyl]hydrazinyl]-3-methoxyanilino]-2-oxoethyl]pyridin-1-ium-3-carbonyl]amino]ethylsulfanyl]ethylamino]oxymethyl]pyridin-1-ium-1-yl]ethenyl]amino]-2-methoxyphenyl]imino-N-(3-morpholin-4-ylpropyl)oxamide has a molecular weight of 1032.15 g/mol, XLogP of 0.53, 27 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[4-[[(E)-1-hydroxy-2-[3-[[2-[2-[[1-[2-[4-[2-[2-(2-hydroxyethylamino)-2-oxoacetyl]hydrazinyl]-3-methoxyanilino]-2-oxoethyl]pyridin-1-ium-3-carbonyl]amino]ethylsulfanyl]ethylamino]oxymethyl]pyridin-1-ium-1-yl]ethenyl]amino]-2-methoxyphenyl]imino-N-(3-morpholin-4-ylpropyl)oxamide is sourced from PubChem (CID 58883970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).