16-[[4-[2-[2-[3-[2-[2-[3-[[5,6-bis(methylamino)-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid

C43H80N6O13 — CID 145385664

About 16-[[4-[2-[2-[3-[2-[2-[3-[[5,6-bis(methylamino)-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid

16-[[4-[2-[2-[3-[2-[2-[3-[[5,6-bis(methylamino)-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid (PubChem CID 145385664) has the molecular formula C43H80N6O13 and a molecular weight of 889.14 g/mol. Its IUPAC name is 16-[[4-[2-[2-[3-[2-[2-[3-[[5,6-bis(methylamino)-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid.

Molecular Properties

• Compound Name: 16-[[4-[2-[2-[3-[2-[2-[3-[[5,6-bis(methylamino)-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid
• PubChem CID: 145385664
• Molecular Formula: C43H80N6O13
• Molecular Weight: 889.14 g/mol
• Exact Mass: 888.58
• IUPAC Name: 16-[[4-[2-[2-[3-[2-[2-[3-[[5,6-bis(methylamino)-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid
• SMILES: CNC(=O)C(CCCCNC(=O)CCOCCOCCNC(=O)CCOCCOCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O)NC
• InChI: InChI=1S/C43H80N6O13/c1-44-35(42(56)45-2)17-15-16-24-46-38(51)22-27-59-31-34-62-30-26-48-39(52)23-28-60-32-33-61-29-25-47-37(50)21-20-36(43(57)58)49-40(53)18-13-11-9-7-5-3-4-6-8-10-12-14-19-41(54)55/h35-36,44H,3-34H2,1-2H3,(H,45,56)(H,46,51)(H,47,50)(H,48,52)(H,49,53)(H,54,55)(H,57,58)
• InChIKey: UXMGJOITQSDKPJ-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 269.05 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 45
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	889.14
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 16-[[4-[2-[2-[3-[2-[2-[3-[[5,6-bis(methylamino)-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid?

The IUPAC name of 16-[[4-[2-[2-[3-[2-[2-[3-[[5,6-bis(methylamino)-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid (CID 145385664) is 16-[[4-[2-[2-[3-[2-[2-[3-[[5,6-bis(methylamino)-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid.

What is the SMILES notation for 16-[[4-[2-[2-[3-[2-[2-[3-[[5,6-bis(methylamino)-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid?

The canonical SMILES for 16-[[4-[2-[2-[3-[2-[2-[3-[[5,6-bis(methylamino)-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid is CNC(=O)C(CCCCNC(=O)CCOCCOCCNC(=O)CCOCCOCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O)NC.

What is the InChIKey of 16-[[4-[2-[2-[3-[2-[2-[3-[[5,6-bis(methylamino)-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid?

The InChIKey is UXMGJOITQSDKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H80N6O13/c1-44-35(42(56)45-2)17-15-16-24-46-38(51)22-27-59-31-34-62-30-26-48-39(52)23-28-60-32-33-61-29-25-47-37(50)21-20-36(43(57)58)49-40(53)18-13-11-9-7-5-3-4-6-8-10-12-14-19-41(54)55/h35-36,44H,3-34H2,1-2H3,(H,45,56)(H,46,51)(H,47,50)(H,48,52)(H,49,53)(H,54,55)(H,57,58).

What are the key properties of 16-[[4-[2-[2-[3-[2-[2-[3-[[5,6-bis(methylamino)-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid?

16-[[4-[2-[2-[3-[2-[2-[3-[[5,6-bis(methylamino)-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid has a molecular weight of 889.14 g/mol, XLogP of 2.58, 45 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[[4-[2-[2-[3-[2-[2-[3-[[5,6-bis(methylamino)-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid is sourced from PubChem (CID 145385664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).