16-[[1-carboxy-4-[4-[3-[3-methyl-2-oxo-1-(propan-2-ylamino)butyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butylamino]-4-oxobutyl]amino]-16-oxohexadecanoic acid

C37H64N4O9S — CID 130318616

About 16-[[1-carboxy-4-[4-[3-[3-methyl-2-oxo-1-(propan-2-ylamino)butyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butylamino]-4-oxobutyl]amino]-16-oxohexadecanoic acid

16-[[1-carboxy-4-[4-[3-[3-methyl-2-oxo-1-(propan-2-ylamino)butyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butylamino]-4-oxobutyl]amino]-16-oxohexadecanoic acid (PubChem CID 130318616) has the molecular formula C37H64N4O9S and a molecular weight of 741.01 g/mol. Its IUPAC name is 16-[[1-carboxy-4-[4-[3-[3-methyl-2-oxo-1-(propan-2-ylamino)butyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butylamino]-4-oxobutyl]amino]-16-oxohexadecanoic acid.

Molecular Properties

• Compound Name: 16-[[1-carboxy-4-[4-[3-[3-methyl-2-oxo-1-(propan-2-ylamino)butyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butylamino]-4-oxobutyl]amino]-16-oxohexadecanoic acid
• PubChem CID: 130318616
• Molecular Formula: C37H64N4O9S
• Molecular Weight: 741.01 g/mol
• Exact Mass: 740.44
• IUPAC Name: 16-[[1-carboxy-4-[4-[3-[3-methyl-2-oxo-1-(propan-2-ylamino)butyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butylamino]-4-oxobutyl]amino]-16-oxohexadecanoic acid
• SMILES: CC(C)NC(SC1CC(=O)N(CCCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O)C1=O)C(=O)C(C)C
• InChI: InChI=1S/C37H64N4O9S/c1-26(2)34(47)35(39-27(3)4)51-29-25-32(44)41(36(29)48)24-18-17-23-38-30(42)22-21-28(37(49)50)40-31(43)19-15-13-11-9-7-5-6-8-10-12-14-16-20-33(45)46/h26-29,35,39H,5-25H2,1-4H3,(H,38,42)(H,40,43)(H,45,46)(H,49,50)
• InChIKey: QKJHZMBWJJCJNA-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 199.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 31
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.01
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 16-[[1-carboxy-4-[4-[3-[3-methyl-2-oxo-1-(propan-2-ylamino)butyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butylamino]-4-oxobutyl]amino]-16-oxohexadecanoic acid?

The IUPAC name of 16-[[1-carboxy-4-[4-[3-[3-methyl-2-oxo-1-(propan-2-ylamino)butyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butylamino]-4-oxobutyl]amino]-16-oxohexadecanoic acid (CID 130318616) is 16-[[1-carboxy-4-[4-[3-[3-methyl-2-oxo-1-(propan-2-ylamino)butyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butylamino]-4-oxobutyl]amino]-16-oxohexadecanoic acid.

What is the SMILES notation for 16-[[1-carboxy-4-[4-[3-[3-methyl-2-oxo-1-(propan-2-ylamino)butyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butylamino]-4-oxobutyl]amino]-16-oxohexadecanoic acid?

The canonical SMILES for 16-[[1-carboxy-4-[4-[3-[3-methyl-2-oxo-1-(propan-2-ylamino)butyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butylamino]-4-oxobutyl]amino]-16-oxohexadecanoic acid is CC(C)NC(SC1CC(=O)N(CCCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O)C1=O)C(=O)C(C)C.

What is the InChIKey of 16-[[1-carboxy-4-[4-[3-[3-methyl-2-oxo-1-(propan-2-ylamino)butyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butylamino]-4-oxobutyl]amino]-16-oxohexadecanoic acid?

The InChIKey is QKJHZMBWJJCJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H64N4O9S/c1-26(2)34(47)35(39-27(3)4)51-29-25-32(44)41(36(29)48)24-18-17-23-38-30(42)22-21-28(37(49)50)40-31(43)19-15-13-11-9-7-5-6-8-10-12-14-16-20-33(45)46/h26-29,35,39H,5-25H2,1-4H3,(H,38,42)(H,40,43)(H,45,46)(H,49,50).

What are the key properties of 16-[[1-carboxy-4-[4-[3-[3-methyl-2-oxo-1-(propan-2-ylamino)butyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butylamino]-4-oxobutyl]amino]-16-oxohexadecanoic acid?

16-[[1-carboxy-4-[4-[3-[3-methyl-2-oxo-1-(propan-2-ylamino)butyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butylamino]-4-oxobutyl]amino]-16-oxohexadecanoic acid has a molecular weight of 741.01 g/mol, XLogP of 5.19, 31 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[[1-carboxy-4-[4-[3-[3-methyl-2-oxo-1-(propan-2-ylamino)butyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butylamino]-4-oxobutyl]amino]-16-oxohexadecanoic acid is sourced from PubChem (CID 130318616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).