1-N-[2-[bis(2-aminoethyl)amino]ethyl]-2,3-dihydroxy-4-N,4-N-bis[2-[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethylamino]ethyl]benzene-1,4-dicarboxamide

C36H53N11O10 — CID 101422518

About 1-N-[2-[bis(2-aminoethyl)amino]ethyl]-2,3-dihydroxy-4-N,4-N-bis[2-[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethylamino]ethyl]benzene-1,4-dicarboxamide

1-N-[2-[bis(2-aminoethyl)amino]ethyl]-2,3-dihydroxy-4-N,4-N-bis[2-[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethylamino]ethyl]benzene-1,4-dicarboxamide (PubChem CID 101422518) has the molecular formula C36H53N11O10 and a molecular weight of 799.89 g/mol. Its IUPAC name is 1-N-[2-[bis(2-aminoethyl)amino]ethyl]-2,3-dihydroxy-4-N,4-N-bis[2-[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethylamino]ethyl]benzene-1,4-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[2-[bis(2-aminoethyl)amino]ethyl]-2,3-dihydroxy-4-N,4-N-bis[2-[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethylamino]ethyl]benzene-1,4-dicarboxamide
• PubChem CID: 101422518
• Molecular Formula: C36H53N11O10
• Molecular Weight: 799.89 g/mol
• Exact Mass: 799.40
• IUPAC Name: 1-N-[2-[bis(2-aminoethyl)amino]ethyl]-2,3-dihydroxy-4-N,4-N-bis[2-[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethylamino]ethyl]benzene-1,4-dicarboxamide
• SMILES: Cn1ccc(C(=O)NCCNCCN(CCNCCNC(=O)c2ccn(C)c(=O)c2O)C(=O)c2ccc(C(=O)NCCN(CCN)CCN)c(O)c2O)c(O)c1=O
• InChI: InChI=1S/C36H53N11O10/c1-44-16-5-24(29(50)35(44)56)32(53)41-11-9-39-13-21-47(22-14-40-10-12-42-33(54)25-6-17-45(2)36(57)30(25)51)34(55)26-4-3-23(27(48)28(26)49)31(52)43-15-20-46(18-7-37)19-8-38/h3-6,16-17,39-40,48-51H,7-15,18-22,37-38H2,1-2H3,(H,41,53)(H,42,54)(H,43,52)
• InChIKey: ALFGGEWUJGNMDG-UHFFFAOYSA-N
• XLogP: -3.66
• TPSA: 311.87 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 17
• Rotatable Bonds: 23
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	799.89
LogP ≤ 5	-3.66
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-[bis(2-aminoethyl)amino]ethyl]-2,3-dihydroxy-4-N,4-N-bis[2-[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethylamino]ethyl]benzene-1,4-dicarboxamide?

The IUPAC name of 1-N-[2-[bis(2-aminoethyl)amino]ethyl]-2,3-dihydroxy-4-N,4-N-bis[2-[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethylamino]ethyl]benzene-1,4-dicarboxamide (CID 101422518) is 1-N-[2-[bis(2-aminoethyl)amino]ethyl]-2,3-dihydroxy-4-N,4-N-bis[2-[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethylamino]ethyl]benzene-1,4-dicarboxamide.

What is the SMILES notation for 1-N-[2-[bis(2-aminoethyl)amino]ethyl]-2,3-dihydroxy-4-N,4-N-bis[2-[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethylamino]ethyl]benzene-1,4-dicarboxamide?

The canonical SMILES for 1-N-[2-[bis(2-aminoethyl)amino]ethyl]-2,3-dihydroxy-4-N,4-N-bis[2-[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethylamino]ethyl]benzene-1,4-dicarboxamide is Cn1ccc(C(=O)NCCNCCN(CCNCCNC(=O)c2ccn(C)c(=O)c2O)C(=O)c2ccc(C(=O)NCCN(CCN)CCN)c(O)c2O)c(O)c1=O.

What is the InChIKey of 1-N-[2-[bis(2-aminoethyl)amino]ethyl]-2,3-dihydroxy-4-N,4-N-bis[2-[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethylamino]ethyl]benzene-1,4-dicarboxamide?

The InChIKey is ALFGGEWUJGNMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H53N11O10/c1-44-16-5-24(29(50)35(44)56)32(53)41-11-9-39-13-21-47(22-14-40-10-12-42-33(54)25-6-17-45(2)36(57)30(25)51)34(55)26-4-3-23(27(48)28(26)49)31(52)43-15-20-46(18-7-37)19-8-38/h3-6,16-17,39-40,48-51H,7-15,18-22,37-38H2,1-2H3,(H,41,53)(H,42,54)(H,43,52).

What are the key properties of 1-N-[2-[bis(2-aminoethyl)amino]ethyl]-2,3-dihydroxy-4-N,4-N-bis[2-[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethylamino]ethyl]benzene-1,4-dicarboxamide?

1-N-[2-[bis(2-aminoethyl)amino]ethyl]-2,3-dihydroxy-4-N,4-N-bis[2-[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethylamino]ethyl]benzene-1,4-dicarboxamide has a molecular weight of 799.89 g/mol, XLogP of -3.66, 23 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[2-[bis(2-aminoethyl)amino]ethyl]-2,3-dihydroxy-4-N,4-N-bis[2-[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethylamino]ethyl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 101422518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).