(2Z)-1-[6-[[1-amino-6-(2,5-dioxopyrrolidin-1-yl)oxy-1,6-dioxohexan-2-yl]amino]-6-oxohexyl]-3,3-dimethyl-2-prop-2-enylideneindole-5-sulfonic acid

C29H38N4O9S — CID 134593526

About (2Z)-1-[6-[[1-amino-6-(2,5-dioxopyrrolidin-1-yl)oxy-1,6-dioxohexan-2-yl]amino]-6-oxohexyl]-3,3-dimethyl-2-prop-2-enylideneindole-5-sulfonic acid

(2Z)-1-[6-[[1-amino-6-(2,5-dioxopyrrolidin-1-yl)oxy-1,6-dioxohexan-2-yl]amino]-6-oxohexyl]-3,3-dimethyl-2-prop-2-enylideneindole-5-sulfonic acid (PubChem CID 134593526) has the molecular formula C29H38N4O9S and a molecular weight of 618.71 g/mol. Its IUPAC name is (2Z)-1-[6-[[1-amino-6-(2,5-dioxopyrrolidin-1-yl)oxy-1,6-dioxohexan-2-yl]amino]-6-oxohexyl]-3,3-dimethyl-2-prop-2-enylideneindole-5-sulfonic acid.

Molecular Properties

• Compound Name: (2Z)-1-[6-[[1-amino-6-(2,5-dioxopyrrolidin-1-yl)oxy-1,6-dioxohexan-2-yl]amino]-6-oxohexyl]-3,3-dimethyl-2-prop-2-enylideneindole-5-sulfonic acid
• PubChem CID: 134593526
• Molecular Formula: C29H38N4O9S
• Molecular Weight: 618.71 g/mol
• Exact Mass: 618.24
• IUPAC Name: (2Z)-1-[6-[[1-amino-6-(2,5-dioxopyrrolidin-1-yl)oxy-1,6-dioxohexan-2-yl]amino]-6-oxohexyl]-3,3-dimethyl-2-prop-2-enylideneindole-5-sulfonic acid
• SMILES: C=C/C=C1\N(CCCCCC(=O)NC(CCCC(=O)ON2C(=O)CCC2=O)C(N)=O)c2ccc(S(=O)(=O)O)cc2C1(C)C
• InChI: InChI=1S/C29H38N4O9S/c1-4-9-23-29(2,3)20-18-19(43(39,40)41)13-14-22(20)32(23)17-7-5-6-11-24(34)31-21(28(30)38)10-8-12-27(37)42-33-25(35)15-16-26(33)36/h4,9,13-14,18,21H,1,5-8,10-12,15-17H2,2-3H3,(H2,30,38)(H,31,34)(H,39,40,41)/b23-9-
• InChIKey: CMMIAMWSVYFMRV-AQHIEDMUSA-N
• XLogP: 2.41
• TPSA: 193.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.71
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-1-[6-[[1-amino-6-(2,5-dioxopyrrolidin-1-yl)oxy-1,6-dioxohexan-2-yl]amino]-6-oxohexyl]-3,3-dimethyl-2-prop-2-enylideneindole-5-sulfonic acid?

The IUPAC name of (2Z)-1-[6-[[1-amino-6-(2,5-dioxopyrrolidin-1-yl)oxy-1,6-dioxohexan-2-yl]amino]-6-oxohexyl]-3,3-dimethyl-2-prop-2-enylideneindole-5-sulfonic acid (CID 134593526) is (2Z)-1-[6-[[1-amino-6-(2,5-dioxopyrrolidin-1-yl)oxy-1,6-dioxohexan-2-yl]amino]-6-oxohexyl]-3,3-dimethyl-2-prop-2-enylideneindole-5-sulfonic acid.

What is the SMILES notation for (2Z)-1-[6-[[1-amino-6-(2,5-dioxopyrrolidin-1-yl)oxy-1,6-dioxohexan-2-yl]amino]-6-oxohexyl]-3,3-dimethyl-2-prop-2-enylideneindole-5-sulfonic acid?

The canonical SMILES for (2Z)-1-[6-[[1-amino-6-(2,5-dioxopyrrolidin-1-yl)oxy-1,6-dioxohexan-2-yl]amino]-6-oxohexyl]-3,3-dimethyl-2-prop-2-enylideneindole-5-sulfonic acid is C=C/C=C1\N(CCCCCC(=O)NC(CCCC(=O)ON2C(=O)CCC2=O)C(N)=O)c2ccc(S(=O)(=O)O)cc2C1(C)C.

What is the InChIKey of (2Z)-1-[6-[[1-amino-6-(2,5-dioxopyrrolidin-1-yl)oxy-1,6-dioxohexan-2-yl]amino]-6-oxohexyl]-3,3-dimethyl-2-prop-2-enylideneindole-5-sulfonic acid?

The InChIKey is CMMIAMWSVYFMRV-AQHIEDMUSA-N. The full InChI is InChI=1S/C29H38N4O9S/c1-4-9-23-29(2,3)20-18-19(43(39,40)41)13-14-22(20)32(23)17-7-5-6-11-24(34)31-21(28(30)38)10-8-12-27(37)42-33-25(35)15-16-26(33)36/h4,9,13-14,18,21H,1,5-8,10-12,15-17H2,2-3H3,(H2,30,38)(H,31,34)(H,39,40,41)/b23-9-.

What are the key properties of (2Z)-1-[6-[[1-amino-6-(2,5-dioxopyrrolidin-1-yl)oxy-1,6-dioxohexan-2-yl]amino]-6-oxohexyl]-3,3-dimethyl-2-prop-2-enylideneindole-5-sulfonic acid?

(2Z)-1-[6-[[1-amino-6-(2,5-dioxopyrrolidin-1-yl)oxy-1,6-dioxohexan-2-yl]amino]-6-oxohexyl]-3,3-dimethyl-2-prop-2-enylideneindole-5-sulfonic acid has a molecular weight of 618.71 g/mol, XLogP of 2.41, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-1-[6-[[1-amino-6-(2,5-dioxopyrrolidin-1-yl)oxy-1,6-dioxohexan-2-yl]amino]-6-oxohexyl]-3,3-dimethyl-2-prop-2-enylideneindole-5-sulfonic acid is sourced from PubChem (CID 134593526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).