2-[[1-carboxy-5-[[8-[6-[carboxymethyl(pyridin-2-ylmethyl)amino]hexan-2-ylamino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid

C34H54N6O11 — CID 130177301

About 2-[[1-carboxy-5-[[8-[6-[carboxymethyl(pyridin-2-ylmethyl)amino]hexan-2-ylamino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid

2-[[1-carboxy-5-[[8-[6-[carboxymethyl(pyridin-2-ylmethyl)amino]hexan-2-ylamino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 130177301) has the molecular formula C34H54N6O11 and a molecular weight of 722.84 g/mol. Its IUPAC name is 2-[[1-carboxy-5-[[8-[6-[carboxymethyl(pyridin-2-ylmethyl)amino]hexan-2-ylamino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[1-carboxy-5-[[8-[6-[carboxymethyl(pyridin-2-ylmethyl)amino]hexan-2-ylamino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
• PubChem CID: 130177301
• Molecular Formula: C34H54N6O11
• Molecular Weight: 722.84 g/mol
• Exact Mass: 722.39
• IUPAC Name: 2-[[1-carboxy-5-[[8-[6-[carboxymethyl(pyridin-2-ylmethyl)amino]hexan-2-ylamino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
• SMILES: CC(CCCCN(CC(=O)O)Cc1ccccn1)NC(=O)CCCCCCC(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O
• InChI: InChI=1S/C34H54N6O11/c1-24(12-8-11-21-40(23-31(45)46)22-25-13-6-9-19-35-25)37-29(42)16-5-3-2-4-15-28(41)36-20-10-7-14-26(32(47)48)38-34(51)39-27(33(49)50)17-18-30(43)44/h6,9,13,19,24,26-27H,2-5,7-8,10-12,14-18,20-23H2,1H3,(H,36,41)(H,37,42)(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H2,38,39,51)
• InChIKey: JXZVADICIIFIME-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 264.66 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 29
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.84
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[1-carboxy-5-[[8-[6-[carboxymethyl(pyridin-2-ylmethyl)amino]hexan-2-ylamino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?

The IUPAC name of 2-[[1-carboxy-5-[[8-[6-[carboxymethyl(pyridin-2-ylmethyl)amino]hexan-2-ylamino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid (CID 130177301) is 2-[[1-carboxy-5-[[8-[6-[carboxymethyl(pyridin-2-ylmethyl)amino]hexan-2-ylamino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for 2-[[1-carboxy-5-[[8-[6-[carboxymethyl(pyridin-2-ylmethyl)amino]hexan-2-ylamino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for 2-[[1-carboxy-5-[[8-[6-[carboxymethyl(pyridin-2-ylmethyl)amino]hexan-2-ylamino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid is CC(CCCCN(CC(=O)O)Cc1ccccn1)NC(=O)CCCCCCC(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O.

What is the InChIKey of 2-[[1-carboxy-5-[[8-[6-[carboxymethyl(pyridin-2-ylmethyl)amino]hexan-2-ylamino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?

The InChIKey is JXZVADICIIFIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H54N6O11/c1-24(12-8-11-21-40(23-31(45)46)22-25-13-6-9-19-35-25)37-29(42)16-5-3-2-4-15-28(41)36-20-10-7-14-26(32(47)48)38-34(51)39-27(33(49)50)17-18-30(43)44/h6,9,13,19,24,26-27H,2-5,7-8,10-12,14-18,20-23H2,1H3,(H,36,41)(H,37,42)(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H2,38,39,51).

What are the key properties of 2-[[1-carboxy-5-[[8-[6-[carboxymethyl(pyridin-2-ylmethyl)amino]hexan-2-ylamino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?

2-[[1-carboxy-5-[[8-[6-[carboxymethyl(pyridin-2-ylmethyl)amino]hexan-2-ylamino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 722.84 g/mol, XLogP of 2.34, 29 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-carboxy-5-[[8-[6-[carboxymethyl(pyridin-2-ylmethyl)amino]hexan-2-ylamino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 130177301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).