(3S)-4-[4-[4-(4-aminodithiolan-4-yl)butylamino]-4-oxobutanoyl]oxy-3-(6-azidohexanoylamino)butanoic acid;[(2S)-2-(6-azidohexanoylamino)-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl] 4-[4-(4-aminodithiolan-4-yl)butylamino]-4-oxobutanoate

C46H75N13O14S4 — CID 158582156

About (3S)-4-[4-[4-(4-aminodithiolan-4-yl)butylamino]-4-oxobutanoyl]oxy-3-(6-azidohexanoylamino)butanoic acid;[(2S)-2-(6-azidohexanoylamino)-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl] 4-[4-(4-aminodithiolan-4-yl)butylamino]-4-oxobutanoate

(3S)-4-[4-[4-(4-aminodithiolan-4-yl)butylamino]-4-oxobutanoyl]oxy-3-(6-azidohexanoylamino)butanoic acid;[(2S)-2-(6-azidohexanoylamino)-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl] 4-[4-(4-aminodithiolan-4-yl)butylamino]-4-oxobutanoate (PubChem CID 158582156) has the molecular formula C46H75N13O14S4 and a molecular weight of 1162.45 g/mol. Its IUPAC name is (3S)-4-[4-[4-(4-aminodithiolan-4-yl)butylamino]-4-oxobutanoyl]oxy-3-(6-azidohexanoylamino)butanoic acid;[(2S)-2-(6-azidohexanoylamino)-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl] 4-[4-(4-aminodithiolan-4-yl)butylamino]-4-oxobutanoate.

Molecular Properties

• Compound Name: (3S)-4-[4-[4-(4-aminodithiolan-4-yl)butylamino]-4-oxobutanoyl]oxy-3-(6-azidohexanoylamino)butanoic acid;[(2S)-2-(6-azidohexanoylamino)-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl] 4-[4-(4-aminodithiolan-4-yl)butylamino]-4-oxobutanoate
• PubChem CID: 158582156
• Molecular Formula: C46H75N13O14S4
• Molecular Weight: 1162.45 g/mol
• Exact Mass: 1161.44
• IUPAC Name: (3S)-4-[4-[4-(4-aminodithiolan-4-yl)butylamino]-4-oxobutanoyl]oxy-3-(6-azidohexanoylamino)butanoic acid;[(2S)-2-(6-azidohexanoylamino)-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl] 4-[4-(4-aminodithiolan-4-yl)butylamino]-4-oxobutanoate
• SMILES: [N-]=[N+]=NCCCCCC(=O)N[C@H](COC(=O)CCC(=O)NCCCCC1(N)CSSC1)CC(=O)O.[N-]=[N+]=NCCCCCC(=O)N[C@H](COC(=O)CCC(=O)NCCCCC1(N)CSSC1)CC(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C25H39N7O8S2.C21H36N6O6S2/c26-25(16-41-42-17-25)11-3-5-12-28-19(33)7-10-23(37)39-15-18(30-20(34)6-2-1-4-13-29-31-27)14-24(38)40-32-21(35)8-9-22(32)36;22-21(14-34-35-15-21)9-3-5-10-24-17(28)7-8-20(32)33-13-16(12-19(30)31)26-18(29)6-2-1-4-11-25-27-23/h18H,1-17,26H2,(H,28,33)(H,30,34);16H,1-15,22H2,(H,24,28)(H,26,29)(H,30,31)/t18-;16-/m00/s1
• InChIKey: HTJPKXCJABEMPV-DWBCTQMISA-N
• XLogP: 4.56
• TPSA: 419.54 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 39
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1162.45
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[4-[4-(4-aminodithiolan-4-yl)butylamino]-4-oxobutanoyl]oxy-3-(6-azidohexanoylamino)butanoic acid;[(2S)-2-(6-azidohexanoylamino)-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl] 4-[4-(4-aminodithiolan-4-yl)butylamino]-4-oxobutanoate?

The IUPAC name of (3S)-4-[4-[4-(4-aminodithiolan-4-yl)butylamino]-4-oxobutanoyl]oxy-3-(6-azidohexanoylamino)butanoic acid;[(2S)-2-(6-azidohexanoylamino)-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl] 4-[4-(4-aminodithiolan-4-yl)butylamino]-4-oxobutanoate (CID 158582156) is (3S)-4-[4-[4-(4-aminodithiolan-4-yl)butylamino]-4-oxobutanoyl]oxy-3-(6-azidohexanoylamino)butanoic acid;[(2S)-2-(6-azidohexanoylamino)-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl] 4-[4-(4-aminodithiolan-4-yl)butylamino]-4-oxobutanoate.

What is the SMILES notation for (3S)-4-[4-[4-(4-aminodithiolan-4-yl)butylamino]-4-oxobutanoyl]oxy-3-(6-azidohexanoylamino)butanoic acid;[(2S)-2-(6-azidohexanoylamino)-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl] 4-[4-(4-aminodithiolan-4-yl)butylamino]-4-oxobutanoate?

The canonical SMILES for (3S)-4-[4-[4-(4-aminodithiolan-4-yl)butylamino]-4-oxobutanoyl]oxy-3-(6-azidohexanoylamino)butanoic acid;[(2S)-2-(6-azidohexanoylamino)-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl] 4-[4-(4-aminodithiolan-4-yl)butylamino]-4-oxobutanoate is [N-]=[N+]=NCCCCCC(=O)N[C@H](COC(=O)CCC(=O)NCCCCC1(N)CSSC1)CC(=O)O.[N-]=[N+]=NCCCCCC(=O)N[C@H](COC(=O)CCC(=O)NCCCCC1(N)CSSC1)CC(=O)ON1C(=O)CCC1=O.

What is the InChIKey of (3S)-4-[4-[4-(4-aminodithiolan-4-yl)butylamino]-4-oxobutanoyl]oxy-3-(6-azidohexanoylamino)butanoic acid;[(2S)-2-(6-azidohexanoylamino)-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl] 4-[4-(4-aminodithiolan-4-yl)butylamino]-4-oxobutanoate?

The InChIKey is HTJPKXCJABEMPV-DWBCTQMISA-N. The full InChI is InChI=1S/C25H39N7O8S2.C21H36N6O6S2/c26-25(16-41-42-17-25)11-3-5-12-28-19(33)7-10-23(37)39-15-18(30-20(34)6-2-1-4-13-29-31-27)14-24(38)40-32-21(35)8-9-22(32)36;22-21(14-34-35-15-21)9-3-5-10-24-17(28)7-8-20(32)33-13-16(12-19(30)31)26-18(29)6-2-1-4-11-25-27-23/h18H,1-17,26H2,(H,28,33)(H,30,34);16H,1-15,22H2,(H,24,28)(H,26,29)(H,30,31)/t18-;16-/m00/s1.

What are the key properties of (3S)-4-[4-[4-(4-aminodithiolan-4-yl)butylamino]-4-oxobutanoyl]oxy-3-(6-azidohexanoylamino)butanoic acid;[(2S)-2-(6-azidohexanoylamino)-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl] 4-[4-(4-aminodithiolan-4-yl)butylamino]-4-oxobutanoate?

(3S)-4-[4-[4-(4-aminodithiolan-4-yl)butylamino]-4-oxobutanoyl]oxy-3-(6-azidohexanoylamino)butanoic acid;[(2S)-2-(6-azidohexanoylamino)-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl] 4-[4-(4-aminodithiolan-4-yl)butylamino]-4-oxobutanoate has a molecular weight of 1162.45 g/mol, XLogP of 4.56, 39 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[4-[4-(4-aminodithiolan-4-yl)butylamino]-4-oxobutanoyl]oxy-3-(6-azidohexanoylamino)butanoic acid;[(2S)-2-(6-azidohexanoylamino)-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl] 4-[4-(4-aminodithiolan-4-yl)butylamino]-4-oxobutanoate is sourced from PubChem (CID 158582156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).