6-[[8-[5-[carboxymethyl(pyridin-2-ylmethyl)amino]pentylamino]-8-oxooctanoyl]amino]-2-[(4-carboxy-1-oxobutan-2-yl)carbamoylamino]hexanoic acid

C33H52N6O10 — CID 88967698

About 6-[[8-[5-[carboxymethyl(pyridin-2-ylmethyl)amino]pentylamino]-8-oxooctanoyl]amino]-2-[(4-carboxy-1-oxobutan-2-yl)carbamoylamino]hexanoic acid

6-[[8-[5-[carboxymethyl(pyridin-2-ylmethyl)amino]pentylamino]-8-oxooctanoyl]amino]-2-[(4-carboxy-1-oxobutan-2-yl)carbamoylamino]hexanoic acid (PubChem CID 88967698) has the molecular formula C33H52N6O10 and a molecular weight of 692.81 g/mol. Its IUPAC name is 6-[[8-[5-[carboxymethyl(pyridin-2-ylmethyl)amino]pentylamino]-8-oxooctanoyl]amino]-2-[(4-carboxy-1-oxobutan-2-yl)carbamoylamino]hexanoic acid.

Molecular Properties

• Compound Name: 6-[[8-[5-[carboxymethyl(pyridin-2-ylmethyl)amino]pentylamino]-8-oxooctanoyl]amino]-2-[(4-carboxy-1-oxobutan-2-yl)carbamoylamino]hexanoic acid
• PubChem CID: 88967698
• Molecular Formula: C33H52N6O10
• Molecular Weight: 692.81 g/mol
• Exact Mass: 692.37
• IUPAC Name: 6-[[8-[5-[carboxymethyl(pyridin-2-ylmethyl)amino]pentylamino]-8-oxooctanoyl]amino]-2-[(4-carboxy-1-oxobutan-2-yl)carbamoylamino]hexanoic acid
• SMILES: O=CC(CCC(=O)O)NC(=O)NC(CCCCNC(=O)CCCCCCC(=O)NCCCCCN(CC(=O)O)Cc1ccccn1)C(=O)O
• InChI: InChI=1S/C33H52N6O10/c40-24-26(16-17-30(43)44)37-33(49)38-27(32(47)48)13-7-10-20-36-29(42)15-5-2-1-4-14-28(41)35-19-8-3-11-21-39(23-31(45)46)22-25-12-6-9-18-34-25/h6,9,12,18,24,26-27H,1-5,7-8,10-11,13-17,19-23H2,(H,35,41)(H,36,42)(H,43,44)(H,45,46)(H,47,48)(H2,37,38,49)
• InChIKey: XRAVZIITKNGICA-UHFFFAOYSA-N
• XLogP: 2.07
• TPSA: 244.43 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 29
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.81
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[8-[5-[carboxymethyl(pyridin-2-ylmethyl)amino]pentylamino]-8-oxooctanoyl]amino]-2-[(4-carboxy-1-oxobutan-2-yl)carbamoylamino]hexanoic acid?

The IUPAC name of 6-[[8-[5-[carboxymethyl(pyridin-2-ylmethyl)amino]pentylamino]-8-oxooctanoyl]amino]-2-[(4-carboxy-1-oxobutan-2-yl)carbamoylamino]hexanoic acid (CID 88967698) is 6-[[8-[5-[carboxymethyl(pyridin-2-ylmethyl)amino]pentylamino]-8-oxooctanoyl]amino]-2-[(4-carboxy-1-oxobutan-2-yl)carbamoylamino]hexanoic acid.

What is the SMILES notation for 6-[[8-[5-[carboxymethyl(pyridin-2-ylmethyl)amino]pentylamino]-8-oxooctanoyl]amino]-2-[(4-carboxy-1-oxobutan-2-yl)carbamoylamino]hexanoic acid?

The canonical SMILES for 6-[[8-[5-[carboxymethyl(pyridin-2-ylmethyl)amino]pentylamino]-8-oxooctanoyl]amino]-2-[(4-carboxy-1-oxobutan-2-yl)carbamoylamino]hexanoic acid is O=CC(CCC(=O)O)NC(=O)NC(CCCCNC(=O)CCCCCCC(=O)NCCCCCN(CC(=O)O)Cc1ccccn1)C(=O)O.

What is the InChIKey of 6-[[8-[5-[carboxymethyl(pyridin-2-ylmethyl)amino]pentylamino]-8-oxooctanoyl]amino]-2-[(4-carboxy-1-oxobutan-2-yl)carbamoylamino]hexanoic acid?

The InChIKey is XRAVZIITKNGICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52N6O10/c40-24-26(16-17-30(43)44)37-33(49)38-27(32(47)48)13-7-10-20-36-29(42)15-5-2-1-4-14-28(41)35-19-8-3-11-21-39(23-31(45)46)22-25-12-6-9-18-34-25/h6,9,12,18,24,26-27H,1-5,7-8,10-11,13-17,19-23H2,(H,35,41)(H,36,42)(H,43,44)(H,45,46)(H,47,48)(H2,37,38,49).

What are the key properties of 6-[[8-[5-[carboxymethyl(pyridin-2-ylmethyl)amino]pentylamino]-8-oxooctanoyl]amino]-2-[(4-carboxy-1-oxobutan-2-yl)carbamoylamino]hexanoic acid?

6-[[8-[5-[carboxymethyl(pyridin-2-ylmethyl)amino]pentylamino]-8-oxooctanoyl]amino]-2-[(4-carboxy-1-oxobutan-2-yl)carbamoylamino]hexanoic acid has a molecular weight of 692.81 g/mol, XLogP of 2.07, 29 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[8-[5-[carboxymethyl(pyridin-2-ylmethyl)amino]pentylamino]-8-oxooctanoyl]amino]-2-[(4-carboxy-1-oxobutan-2-yl)carbamoylamino]hexanoic acid is sourced from PubChem (CID 88967698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).