5-N-[2-[2-aminoethyl(methyl)amino]ethyl]-2-N-[3-[3-[[5-[2-[2-aminoethyl(methyl)amino]ethylcarbamoyl]-1-hydroxy-6-sulfanylidenepyridine-2-carbonyl]amino]propyl-[3-[(5-formyl-1-hydroxy-6-sulfanylidenepyridine-2-carbonyl)amino]propyl]amino]propyl]-1-hydroxy-6-sulfanylidenepyridine-2,5-dicarboxamide

C40H59N13O9S3 — CID 163268807

IUPAC5-N-[2-[2-aminoethyl(methyl)amino]ethyl]-2-N-[3-[3-[[5-[2-[2-aminoethyl(methyl)amino]ethylcarbamoyl]-1-hydroxy-6-sulfanylidenepyridine-2-carbonyl]amino]propyl-[3-[(5-formyl-1-hydroxy-6-sulfanylidenepyridine-2-carbonyl)amino]propyl]amino]propyl]-1-hydroxy-6-sulfanylidenepyridine-2,5-dicarboxamide
SMILESCN(CCN)CCNC(=O)c1ccc(C(=O)NCCCN(CCCNC(=O)c2ccc(C=O)c(=S)n2O)CCCNC(=O)c2ccc(C(=O)NCCN(C)CCN)c(=S)n2O)n(O)c1=S
InChIInChI=1S/C40H59N13O9S3/c1-48(22-12-41)24-17-46-33(55)28-7-10-31(52(61)39(28)64)36(58)44-15-4-20-50(19-3-14-43-35(57)30-9-6-27(26-54)38(63)51(30)60)21-5-16-45-37(59)32-11-8-29(40(65)53(32)62)34(56)47-18-25-49(2)23-13-42/h6-11,26,60-62H,3-5,12-25,41-42H2,1-2H3,(H,43,57)(H,44,58)(H,45,59)(H,46,55)(H,47,56)
InChIKeyAZBUPWMJIPQIFU-UHFFFAOYSA-N
MW962.19 g/mol
LogP0.11
Rot. Bonds28

About 5-N-[2-[2-aminoethyl(methyl)amino]ethyl]-2-N-[3-[3-[[5-[2-[2-aminoethyl(methyl)amino]ethylcarbamoyl]-1-hydroxy-6-sulfanylidenepyridine-2-carbonyl]amino]propyl-[3-[(5-formyl-1-hydroxy-6-sulfanylidenepyridine-2-carbonyl)amino]propyl]amino]propyl]-1-hydroxy-6-sulfanylidenepyridine-2,5-dicarboxamide

5-N-[2-[2-aminoethyl(methyl)amino]ethyl]-2-N-[3-[3-[[5-[2-[2-aminoethyl(methyl)amino]ethylcarbamoyl]-1-hydroxy-6-sulfanylidenepyridine-2-carbonyl]amino]propyl-[3-[(5-formyl-1-hydroxy-6-sulfanylidenepyridine-2-carbonyl)amino]propyl]amino]propyl]-1-hydroxy-6-sulfanylidenepyridine-2,5-dicarboxamide (PubChem CID 163268807) has the molecular formula C40H59N13O9S3 and a molecular weight of 962.19 g/mol. Its IUPAC name is 5-N-[2-[2-aminoethyl(methyl)amino]ethyl]-2-N-[3-[3-[[5-[2-[2-aminoethyl(methyl)amino]ethylcarbamoyl]-1-hydroxy-6-sulfanylidenepyridine-2-carbonyl]amino]propyl-[3-[(5-formyl-1-hydroxy-6-sulfanylidenepyridine-2-carbonyl)amino]propyl]amino]propyl]-1-hydroxy-6-sulfanylidenepyridine-2,5-dicarboxamide.

Molecular Properties

Compound Name5-N-[2-[2-aminoethyl(methyl)amino]ethyl]-2-N-[3-[3-[[5-[2-[2-aminoethyl(methyl)amino]ethylcarbamoyl]-1-hydroxy-6-sulfanylidenepyridine-2-carbonyl]amino]propyl-[3-[(5-formyl-1-hydroxy-6-sulfanylidenepyridine-2-carbonyl)amino]propyl]amino]propyl]-1-hydroxy-6-sulfanylidenepyridine-2,5-dicarboxamide
PubChem CID163268807
Molecular FormulaC40H59N13O9S3
Molecular Weight962.19 g/mol
Exact Mass961.37
IUPAC Name5-N-[2-[2-aminoethyl(methyl)amino]ethyl]-2-N-[3-[3-[[5-[2-[2-aminoethyl(methyl)amino]ethylcarbamoyl]-1-hydroxy-6-sulfanylidenepyridine-2-carbonyl]amino]propyl-[3-[(5-formyl-1-hydroxy-6-sulfanylidenepyridine-2-carbonyl)amino]propyl]amino]propyl]-1-hydroxy-6-sulfanylidenepyridine-2,5-dicarboxamide
SMILESCN(CCN)CCNC(=O)c1ccc(C(=O)NCCCN(CCCNC(=O)c2ccc(C=O)c(=S)n2O)CCCNC(=O)c2ccc(C(=O)NCCN(C)CCN)c(=S)n2O)n(O)c1=S
InChIInChI=1S/C40H59N13O9S3/c1-48(22-12-41)24-17-46-33(55)28-7-10-31(52(61)39(28)64)36(58)44-15-4-20-50(19-3-14-43-35(57)30-9-6-27(26-54)38(63)51(30)60)21-5-16-45-37(59)32-11-8-29(40(65)53(32)62)34(56)47-18-25-49(2)23-13-42/h6-11,26,60-62H,3-5,12-25,41-42H2,1-2H3,(H,43,57)(H,44,58)(H,45,59)(H,46,55)(H,47,56)
InChIKeyAZBUPWMJIPQIFU-UHFFFAOYSA-N
XLogP0.11
TPSA299.81 Ų
H-Bond Donors10
H-Bond Acceptors20
Rotatable Bonds28
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500962.19
LogP ≤ 50.11
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-N-[2-[2-aminoethyl(methyl)amino]ethyl]-2-N-[3-[3-[[5-[2-[2-aminoethyl(methyl)amino]ethylcarbamoyl]-1-hydroxy-6-sulfanylidenepyridine-2-carbonyl]amino]propyl-[3-[(5-formyl-1-hydroxy-6-sulfanylidenepyridine-2-carbonyl)amino]propyl]amino]propyl]-1-hydroxy-6-sulfanylidenepyridine-2,5-dicarboxamide with MolForge

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Related Compounds

N-[2-[2-aminoethyl-[2-[(1-hydroxy-6-sulfanylidenepyridine-2-carbonyl)amino]ethyl]amino]ethyl]-1-hydroxy-6-sulfanylidenepyridine-2-carboxamide
CID 163268811
3-(2-aminoethylcarbamoyl)-6-[2-[bis[2-[(1-methyl-3-oxido-2-oxopyridine-4-carbonyl)amino]ethyl]amino]ethylcarbamoyl]benzene-1,2-diolate
CID 102186161
2,4-diamino-N-[3-(diethylamino)propyl]benzamide
CID 21398349
N-[3-[3-benzamidopropyl(methyl)amino]propyl]benzamide
CID 67474503
N-[3-(dimethylamino)propyl]-4-ethyl-2-fluorobenzamide
CID 123952804
3-[3-[3-aminopropyl(methyl)amino]propylcarbamoyl]benzoic acid
CID 70661699
N-[2-[2-aminoethyl-[2-[(1,3-dimethyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]ethyl]-1,3-dimethyl-2-oxopyridine-4-carboxamide
CID 59067457
N-[3-[3-aminopropyl(methyl)amino]propyl]-5-methylacridine-4-carboxamide
CID 89338534
N-[3-(dimethylamino)propyl]-2,4-dimethylbenzamide
CID 19656256
1-N,2-N-bis[2-[methyl(tridecyl)amino]ethyl]benzene-1,2-dicarboxamide
CID 139953242
4-amino-2-fluoro-N-[3-[methyl(propan-2-yl)amino]propyl]benzamide
CID 106033010
4-N-(3-aminopropyl)-2,3-dihydroxybenzene-1,4-dicarboxamide
CID 123259789

Frequently Asked Questions

What is the IUPAC name of 5-N-[2-[2-aminoethyl(methyl)amino]ethyl]-2-N-[3-[3-[[5-[2-[2-aminoethyl(methyl)amino]ethylcarbamoyl]-1-hydroxy-6-sulfanylidenepyridine-2-carbonyl]amino]propyl-[3-[(5-formyl-1-hydroxy-6-sulfanylidenepyridine-2-carbonyl)amino]propyl]amino]propyl]-1-hydroxy-6-sulfanylidenepyridine-2,5-dicarboxamide?
The IUPAC name of 5-N-[2-[2-aminoethyl(methyl)amino]ethyl]-2-N-[3-[3-[[5-[2-[2-aminoethyl(methyl)amino]ethylcarbamoyl]-1-hydroxy-6-sulfanylidenepyridine-2-carbonyl]amino]propyl-[3-[(5-formyl-1-hydroxy-6-sulfanylidenepyridine-2-carbonyl)amino]propyl]amino]propyl]-1-hydroxy-6-sulfanylidenepyridine-2,5-dicarboxamide (CID 163268807) is 5-N-[2-[2-aminoethyl(methyl)amino]ethyl]-2-N-[3-[3-[[5-[2-[2-aminoethyl(methyl)amino]ethylcarbamoyl]-1-hydroxy-6-sulfanylidenepyridine-2-carbonyl]amino]propyl-[3-[(5-formyl-1-hydroxy-6-sulfanylidenepyridine-2-carbonyl)amino]propyl]amino]propyl]-1-hydroxy-6-sulfanylidenepyridine-2,5-dicarboxamide.
What is the SMILES notation for 5-N-[2-[2-aminoethyl(methyl)amino]ethyl]-2-N-[3-[3-[[5-[2-[2-aminoethyl(methyl)amino]ethylcarbamoyl]-1-hydroxy-6-sulfanylidenepyridine-2-carbonyl]amino]propyl-[3-[(5-formyl-1-hydroxy-6-sulfanylidenepyridine-2-carbonyl)amino]propyl]amino]propyl]-1-hydroxy-6-sulfanylidenepyridine-2,5-dicarboxamide?
The canonical SMILES for 5-N-[2-[2-aminoethyl(methyl)amino]ethyl]-2-N-[3-[3-[[5-[2-[2-aminoethyl(methyl)amino]ethylcarbamoyl]-1-hydroxy-6-sulfanylidenepyridine-2-carbonyl]amino]propyl-[3-[(5-formyl-1-hydroxy-6-sulfanylidenepyridine-2-carbonyl)amino]propyl]amino]propyl]-1-hydroxy-6-sulfanylidenepyridine-2,5-dicarboxamide is CN(CCN)CCNC(=O)c1ccc(C(=O)NCCCN(CCCNC(=O)c2ccc(C=O)c(=S)n2O)CCCNC(=O)c2ccc(C(=O)NCCN(C)CCN)c(=S)n2O)n(O)c1=S.
What is the InChIKey of 5-N-[2-[2-aminoethyl(methyl)amino]ethyl]-2-N-[3-[3-[[5-[2-[2-aminoethyl(methyl)amino]ethylcarbamoyl]-1-hydroxy-6-sulfanylidenepyridine-2-carbonyl]amino]propyl-[3-[(5-formyl-1-hydroxy-6-sulfanylidenepyridine-2-carbonyl)amino]propyl]amino]propyl]-1-hydroxy-6-sulfanylidenepyridine-2,5-dicarboxamide?
The InChIKey is AZBUPWMJIPQIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H59N13O9S3/c1-48(22-12-41)24-17-46-33(55)28-7-10-31(52(61)39(28)64)36(58)44-15-4-20-50(19-3-14-43-35(57)30-9-6-27(26-54)38(63)51(30)60)21-5-16-45-37(59)32-11-8-29(40(65)53(32)62)34(56)47-18-25-49(2)23-13-42/h6-11,26,60-62H,3-5,12-25,41-42H2,1-2H3,(H,43,57)(H,44,58)(H,45,59)(H,46,55)(H,47,56).
What are the key properties of 5-N-[2-[2-aminoethyl(methyl)amino]ethyl]-2-N-[3-[3-[[5-[2-[2-aminoethyl(methyl)amino]ethylcarbamoyl]-1-hydroxy-6-sulfanylidenepyridine-2-carbonyl]amino]propyl-[3-[(5-formyl-1-hydroxy-6-sulfanylidenepyridine-2-carbonyl)amino]propyl]amino]propyl]-1-hydroxy-6-sulfanylidenepyridine-2,5-dicarboxamide?
5-N-[2-[2-aminoethyl(methyl)amino]ethyl]-2-N-[3-[3-[[5-[2-[2-aminoethyl(methyl)amino]ethylcarbamoyl]-1-hydroxy-6-sulfanylidenepyridine-2-carbonyl]amino]propyl-[3-[(5-formyl-1-hydroxy-6-sulfanylidenepyridine-2-carbonyl)amino]propyl]amino]propyl]-1-hydroxy-6-sulfanylidenepyridine-2,5-dicarboxamide has a molecular weight of 962.19 g/mol, XLogP of 0.11, 28 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[2-[2-aminoethyl(methyl)amino]ethyl]-2-N-[3-[3-[[5-[2-[2-aminoethyl(methyl)amino]ethylcarbamoyl]-1-hydroxy-6-sulfanylidenepyridine-2-carbonyl]amino]propyl-[3-[(5-formyl-1-hydroxy-6-sulfanylidenepyridine-2-carbonyl)amino]propyl]amino]propyl]-1-hydroxy-6-sulfanylidenepyridine-2,5-dicarboxamide is sourced from PubChem (CID 163268807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).