2-[bis(carboxymethyl)amino]-6-[5-(2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoic acid

C21H34N4O7S — CID 89279703

About 2-[bis(carboxymethyl)amino]-6-[5-(2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoic acid

2-[bis(carboxymethyl)amino]-6-[5-(2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoic acid (PubChem CID 89279703) has the molecular formula C21H34N4O7S and a molecular weight of 486.59 g/mol. Its IUPAC name is 2-[bis(carboxymethyl)amino]-6-[5-(2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoic acid.

Molecular Properties

• Compound Name: 2-[bis(carboxymethyl)amino]-6-[5-(2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoic acid
• PubChem CID: 89279703
• Molecular Formula: C21H34N4O7S
• Molecular Weight: 486.59 g/mol
• Exact Mass: 486.21
• IUPAC Name: 2-[bis(carboxymethyl)amino]-6-[5-(2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoic acid
• SMILES: C=C1NC2CSC(CCCCC(=O)NCCCCC(C(=O)O)N(CC(=O)O)CC(=O)O)C2N1
• InChI: InChI=1S/C21H34N4O7S/c1-13-23-14-12-33-16(20(14)24-13)7-2-3-8-17(26)22-9-5-4-6-15(21(31)32)25(10-18(27)28)11-19(29)30/h14-16,20,23-24H,1-12H2,(H,22,26)(H,27,28)(H,29,30)(H,31,32)
• InChIKey: JEGVDHMBCOOAED-UHFFFAOYSA-N
• XLogP: 0.27
• TPSA: 168.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.59
LogP ≤ 5	0.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[bis(carboxymethyl)amino]-6-[5-(2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoic acid?

The IUPAC name of 2-[bis(carboxymethyl)amino]-6-[5-(2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoic acid (CID 89279703) is 2-[bis(carboxymethyl)amino]-6-[5-(2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoic acid.

What is the SMILES notation for 2-[bis(carboxymethyl)amino]-6-[5-(2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoic acid?

The canonical SMILES for 2-[bis(carboxymethyl)amino]-6-[5-(2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoic acid is C=C1NC2CSC(CCCCC(=O)NCCCCC(C(=O)O)N(CC(=O)O)CC(=O)O)C2N1.

What is the InChIKey of 2-[bis(carboxymethyl)amino]-6-[5-(2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoic acid?

The InChIKey is JEGVDHMBCOOAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O7S/c1-13-23-14-12-33-16(20(14)24-13)7-2-3-8-17(26)22-9-5-4-6-15(21(31)32)25(10-18(27)28)11-19(29)30/h14-16,20,23-24H,1-12H2,(H,22,26)(H,27,28)(H,29,30)(H,31,32).

What are the key properties of 2-[bis(carboxymethyl)amino]-6-[5-(2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoic acid?

2-[bis(carboxymethyl)amino]-6-[5-(2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoic acid has a molecular weight of 486.59 g/mol, XLogP of 0.27, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[bis(carboxymethyl)amino]-6-[5-(2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoic acid is sourced from PubChem (CID 89279703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).