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

C43H63N7O17 — CID 145346592

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

3-[6-[[2-[[5-[3-[[6-(butylamino)-6-oxohexyl]amino]-3-oxopropyl]-2-hydroxyphenyl]methyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]-5-hydroxy-2-pyridinyl]propanoic acid;2-(carboxymethylcarbamoylamino)pentanedioic acid (PubChem CID 145346592) has the molecular formula C43H63N7O17 and a molecular weight of 950.01 g/mol. Its IUPAC name is 3-[6-[[2-[[5-[3-[[6-(butylamino)-6-oxohexyl]amino]-3-oxopropyl]-2-hydroxyphenyl]methyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]-5-hydroxy-2-pyridinyl]propanoic acid;2-(carboxymethylcarbamoylamino)pentanedioic acid.

Molecular Properties

• Compound Name: 3-[6-[[2-[[5-[3-[[6-(butylamino)-6-oxohexyl]amino]-3-oxopropyl]-2-hydroxyphenyl]methyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]-5-hydroxy-2-pyridinyl]propanoic acid;2-(carboxymethylcarbamoylamino)pentanedioic acid
• PubChem CID: 145346592
• Molecular Formula: C43H63N7O17
• Molecular Weight: 950.01 g/mol
• Exact Mass: 949.43
• IUPAC Name: 3-[6-[[2-[[5-[3-[[6-(butylamino)-6-oxohexyl]amino]-3-oxopropyl]-2-hydroxyphenyl]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)c1.O=C(O)CCC(NC(=O)NCC(=O)O)C(=O)O
• InChI: InChI=1S/C35H51N5O10.C8H12N2O7/c1-2-3-16-36-31(43)7-5-4-6-17-37-32(44)14-9-25-8-12-29(41)26(20-25)21-39(23-34(47)48)18-19-40(24-35(49)50)22-28-30(42)13-10-27(38-28)11-15-33(45)46;11-5(12)2-1-4(7(15)16)10-8(17)9-3-6(13)14/h8,10,12-13,20,41-42H,2-7,9,11,14-19,21-24H2,1H3,(H,36,43)(H,37,44)(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: LBNLWRIDXWJOAF-UHFFFAOYSA-N
• XLogP: 1.20
• TPSA: 382.96 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 14
• Rotatable Bonds: 33
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	950.01
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[6-[[2-[[5-[3-[[6-(butylamino)-6-oxohexyl]amino]-3-oxopropyl]-2-hydroxyphenyl]methyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]-5-hydroxy-2-pyridinyl]propanoic acid;2-(carboxymethylcarbamoylamino)pentanedioic acid (CID 145346592) is 3-[6-[[2-[[5-[3-[[6-(butylamino)-6-oxohexyl]amino]-3-oxopropyl]-2-hydroxyphenyl]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-[[5-[3-[[6-(butylamino)-6-oxohexyl]amino]-3-oxopropyl]-2-hydroxyphenyl]methyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]-5-hydroxy-2-pyridinyl]propanoic acid;2-(carboxymethylcarbamoylamino)pentanedioic acid?

The canonical SMILES for 3-[6-[[2-[[5-[3-[[6-(butylamino)-6-oxohexyl]amino]-3-oxopropyl]-2-hydroxyphenyl]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)c1.O=C(O)CCC(NC(=O)NCC(=O)O)C(=O)O.

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

The InChIKey is LBNLWRIDXWJOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H51N5O10.C8H12N2O7/c1-2-3-16-36-31(43)7-5-4-6-17-37-32(44)14-9-25-8-12-29(41)26(20-25)21-39(23-34(47)48)18-19-40(24-35(49)50)22-28-30(42)13-10-27(38-28)11-15-33(45)46;11-5(12)2-1-4(7(15)16)10-8(17)9-3-6(13)14/h8,10,12-13,20,41-42H,2-7,9,11,14-19,21-24H2,1H3,(H,36,43)(H,37,44)(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-[[5-[3-[[6-(butylamino)-6-oxohexyl]amino]-3-oxopropyl]-2-hydroxyphenyl]methyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]-5-hydroxy-2-pyridinyl]propanoic acid;2-(carboxymethylcarbamoylamino)pentanedioic acid?

3-[6-[[2-[[5-[3-[[6-(butylamino)-6-oxohexyl]amino]-3-oxopropyl]-2-hydroxyphenyl]methyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]-5-hydroxy-2-pyridinyl]propanoic acid;2-(carboxymethylcarbamoylamino)pentanedioic acid has a molecular weight of 950.01 g/mol, XLogP of 1.20, 33 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[2-[[5-[3-[[6-(butylamino)-6-oxohexyl]amino]-3-oxopropyl]-2-hydroxyphenyl]methyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]-5-hydroxy-2-pyridinyl]propanoic acid;2-(carboxymethylcarbamoylamino)pentanedioic acid is sourced from PubChem (CID 145346592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).