3-[6-[[2-[[6-[3-[[6-(butylamino)-6-oxohexyl]amino]-3-oxopropyl]-3-hydroxy-2-pyridinyl]methyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]-5-hydroxy-2-pyridinyl]propanoic acid;2-(carboxymethylcarbamoylamino)pentanedioic acid

C42H62N8O17 — CID 145346586

About 3-[6-[[2-[[6-[3-[[6-(butylamino)-6-oxohexyl]amino]-3-oxopropyl]-3-hydroxy-2-pyridinyl]methyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]-5-hydroxy-2-pyridinyl]propanoic acid;2-(carboxymethylcarbamoylamino)pentanedioic acid

3-[6-[[2-[[6-[3-[[6-(butylamino)-6-oxohexyl]amino]-3-oxopropyl]-3-hydroxy-2-pyridinyl]methyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]-5-hydroxy-2-pyridinyl]propanoic acid;2-(carboxymethylcarbamoylamino)pentanedioic acid (PubChem CID 145346586) has the molecular formula C42H62N8O17 and a molecular weight of 951.00 g/mol. Its IUPAC name is 3-[6-[[2-[[6-[3-[[6-(butylamino)-6-oxohexyl]amino]-3-oxopropyl]-3-hydroxy-2-pyridinyl]methyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]-5-hydroxy-2-pyridinyl]propanoic acid;2-(carboxymethylcarbamoylamino)pentanedioic acid.

Molecular Properties

• Compound Name: 3-[6-[[2-[[6-[3-[[6-(butylamino)-6-oxohexyl]amino]-3-oxopropyl]-3-hydroxy-2-pyridinyl]methyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]-5-hydroxy-2-pyridinyl]propanoic acid;2-(carboxymethylcarbamoylamino)pentanedioic acid
• PubChem CID: 145346586
• Molecular Formula: C42H62N8O17
• Molecular Weight: 951.00 g/mol
• Exact Mass: 950.42
• IUPAC Name: 3-[6-[[2-[[6-[3-[[6-(butylamino)-6-oxohexyl]amino]-3-oxopropyl]-3-hydroxy-2-pyridinyl]methyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]-5-hydroxy-2-pyridinyl]propanoic acid;2-(carboxymethylcarbamoylamino)pentanedioic acid
• SMILES: CCCCNC(=O)CCCCCNC(=O)CCc1ccc(O)c(CN(CCN(CC(=O)O)Cc2nc(CCC(=O)O)ccc2O)CC(=O)O)n1.O=C(O)CCC(NC(=O)NCC(=O)O)C(=O)O
• InChI: InChI=1S/C34H50N6O10.C8H12N2O7/c1-2-3-16-35-30(43)7-5-4-6-17-36-31(44)14-10-24-8-12-28(41)26(37-24)20-39(22-33(47)48)18-19-40(23-34(49)50)21-27-29(42)13-9-25(38-27)11-15-32(45)46;11-5(12)2-1-4(7(15)16)10-8(17)9-3-6(13)14/h8-9,12-13,41-42H,2-7,10-11,14-23H2,1H3,(H,35,43)(H,36,44)(H,45,46)(H,47,48)(H,49,50);4H,1-3H2,(H,11,12)(H,13,14)(H,15,16)(H2,9,10,17)
• InChIKey: AHMGJGQKIBQOPD-UHFFFAOYSA-N
• XLogP: 0.59
• TPSA: 395.85 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 15
• Rotatable Bonds: 33
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	951.00
LogP ≤ 5	0.59
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[2-[[6-[3-[[6-(butylamino)-6-oxohexyl]amino]-3-oxopropyl]-3-hydroxy-2-pyridinyl]methyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]-5-hydroxy-2-pyridinyl]propanoic acid;2-(carboxymethylcarbamoylamino)pentanedioic acid?

The IUPAC name of 3-[6-[[2-[[6-[3-[[6-(butylamino)-6-oxohexyl]amino]-3-oxopropyl]-3-hydroxy-2-pyridinyl]methyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]-5-hydroxy-2-pyridinyl]propanoic acid;2-(carboxymethylcarbamoylamino)pentanedioic acid (CID 145346586) is 3-[6-[[2-[[6-[3-[[6-(butylamino)-6-oxohexyl]amino]-3-oxopropyl]-3-hydroxy-2-pyridinyl]methyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]-5-hydroxy-2-pyridinyl]propanoic acid;2-(carboxymethylcarbamoylamino)pentanedioic acid.

What is the SMILES notation for 3-[6-[[2-[[6-[3-[[6-(butylamino)-6-oxohexyl]amino]-3-oxopropyl]-3-hydroxy-2-pyridinyl]methyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]-5-hydroxy-2-pyridinyl]propanoic acid;2-(carboxymethylcarbamoylamino)pentanedioic acid?

The canonical SMILES for 3-[6-[[2-[[6-[3-[[6-(butylamino)-6-oxohexyl]amino]-3-oxopropyl]-3-hydroxy-2-pyridinyl]methyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]-5-hydroxy-2-pyridinyl]propanoic acid;2-(carboxymethylcarbamoylamino)pentanedioic acid is CCCCNC(=O)CCCCCNC(=O)CCc1ccc(O)c(CN(CCN(CC(=O)O)Cc2nc(CCC(=O)O)ccc2O)CC(=O)O)n1.O=C(O)CCC(NC(=O)NCC(=O)O)C(=O)O.

What is the InChIKey of 3-[6-[[2-[[6-[3-[[6-(butylamino)-6-oxohexyl]amino]-3-oxopropyl]-3-hydroxy-2-pyridinyl]methyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]-5-hydroxy-2-pyridinyl]propanoic acid;2-(carboxymethylcarbamoylamino)pentanedioic acid?

The InChIKey is AHMGJGQKIBQOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50N6O10.C8H12N2O7/c1-2-3-16-35-30(43)7-5-4-6-17-36-31(44)14-10-24-8-12-28(41)26(37-24)20-39(22-33(47)48)18-19-40(23-34(49)50)21-27-29(42)13-9-25(38-27)11-15-32(45)46;11-5(12)2-1-4(7(15)16)10-8(17)9-3-6(13)14/h8-9,12-13,41-42H,2-7,10-11,14-23H2,1H3,(H,35,43)(H,36,44)(H,45,46)(H,47,48)(H,49,50);4H,1-3H2,(H,11,12)(H,13,14)(H,15,16)(H2,9,10,17).

What are the key properties of 3-[6-[[2-[[6-[3-[[6-(butylamino)-6-oxohexyl]amino]-3-oxopropyl]-3-hydroxy-2-pyridinyl]methyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]-5-hydroxy-2-pyridinyl]propanoic acid;2-(carboxymethylcarbamoylamino)pentanedioic acid?

3-[6-[[2-[[6-[3-[[6-(butylamino)-6-oxohexyl]amino]-3-oxopropyl]-3-hydroxy-2-pyridinyl]methyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]-5-hydroxy-2-pyridinyl]propanoic acid;2-(carboxymethylcarbamoylamino)pentanedioic acid has a molecular weight of 951.00 g/mol, XLogP of 0.59, 33 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[2-[[6-[3-[[6-(butylamino)-6-oxohexyl]amino]-3-oxopropyl]-3-hydroxy-2-pyridinyl]methyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]-5-hydroxy-2-pyridinyl]propanoic acid;2-(carboxymethylcarbamoylamino)pentanedioic acid is sourced from PubChem (CID 145346586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).