12-[[4-[2-[2-[2-[2-[2-[2-[[4-[(5-amino-1-carboxy-5-oxopentan-2-yl)amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecanoic acid

C40H68N6O18 — CID 123374417

About 12-[[4-[2-[2-[2-[2-[2-[2-[[4-[(5-amino-1-carboxy-5-oxopentan-2-yl)amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecanoic acid

12-[[4-[2-[2-[2-[2-[2-[2-[[4-[(5-amino-1-carboxy-5-oxopentan-2-yl)amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecanoic acid (PubChem CID 123374417) has the molecular formula C40H68N6O18 and a molecular weight of 921.01 g/mol. Its IUPAC name is 12-[[4-[2-[2-[2-[2-[2-[2-[[4-[(5-amino-1-carboxy-5-oxopentan-2-yl)amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecanoic acid.

Molecular Properties

• Compound Name: 12-[[4-[2-[2-[2-[2-[2-[2-[[4-[(5-amino-1-carboxy-5-oxopentan-2-yl)amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecanoic acid
• PubChem CID: 123374417
• Molecular Formula: C40H68N6O18
• Molecular Weight: 921.01 g/mol
• Exact Mass: 920.46
• IUPAC Name: 12-[[4-[2-[2-[2-[2-[2-[2-[[4-[(5-amino-1-carboxy-5-oxopentan-2-yl)amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecanoic acid
• SMILES: NC(=O)CCC(CC(=O)O)NC(=O)CCC(NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCC(NC(=O)CCCCCCCCCCC(=O)O)C(=O)O)C(=O)O
• InChI: InChI=1S/C40H68N6O18/c41-31(47)14-11-28(25-38(55)56)44-34(50)16-13-30(40(59)60)46-36(52)27-64-24-22-62-20-18-43-35(51)26-63-23-21-61-19-17-42-32(48)15-12-29(39(57)58)45-33(49)9-7-5-3-1-2-4-6-8-10-37(53)54/h28-30H,1-27H2,(H2,41,47)(H,42,48)(H,43,51)(H,44,50)(H,45,49)(H,46,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)
• InChIKey: PRZOQTUEIFVKGM-UHFFFAOYSA-N
• XLogP: -0.81
• TPSA: 374.71 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 43
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	921.01
LogP ≤ 5	-0.81
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-[[4-[2-[2-[2-[2-[2-[2-[[4-[(5-amino-1-carboxy-5-oxopentan-2-yl)amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecanoic acid?

The IUPAC name of 12-[[4-[2-[2-[2-[2-[2-[2-[[4-[(5-amino-1-carboxy-5-oxopentan-2-yl)amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecanoic acid (CID 123374417) is 12-[[4-[2-[2-[2-[2-[2-[2-[[4-[(5-amino-1-carboxy-5-oxopentan-2-yl)amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecanoic acid.

What is the SMILES notation for 12-[[4-[2-[2-[2-[2-[2-[2-[[4-[(5-amino-1-carboxy-5-oxopentan-2-yl)amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecanoic acid?

The canonical SMILES for 12-[[4-[2-[2-[2-[2-[2-[2-[[4-[(5-amino-1-carboxy-5-oxopentan-2-yl)amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecanoic acid is NC(=O)CCC(CC(=O)O)NC(=O)CCC(NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCC(NC(=O)CCCCCCCCCCC(=O)O)C(=O)O)C(=O)O.

What is the InChIKey of 12-[[4-[2-[2-[2-[2-[2-[2-[[4-[(5-amino-1-carboxy-5-oxopentan-2-yl)amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecanoic acid?

The InChIKey is PRZOQTUEIFVKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H68N6O18/c41-31(47)14-11-28(25-38(55)56)44-34(50)16-13-30(40(59)60)46-36(52)27-64-24-22-62-20-18-43-35(51)26-63-23-21-61-19-17-42-32(48)15-12-29(39(57)58)45-33(49)9-7-5-3-1-2-4-6-8-10-37(53)54/h28-30H,1-27H2,(H2,41,47)(H,42,48)(H,43,51)(H,44,50)(H,45,49)(H,46,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60).

What are the key properties of 12-[[4-[2-[2-[2-[2-[2-[2-[[4-[(5-amino-1-carboxy-5-oxopentan-2-yl)amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecanoic acid?

12-[[4-[2-[2-[2-[2-[2-[2-[[4-[(5-amino-1-carboxy-5-oxopentan-2-yl)amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecanoic acid has a molecular weight of 921.01 g/mol, XLogP of -0.81, 43 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[[4-[2-[2-[2-[2-[2-[2-[[4-[(5-amino-1-carboxy-5-oxopentan-2-yl)amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecanoic acid is sourced from PubChem (CID 123374417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).