2-[[6-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-6-oxohexanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid

C23H26N2O6S2 — CID 4215488

About 2-[[6-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-6-oxohexanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid

2-[[6-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-6-oxohexanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid (PubChem CID 4215488) has the molecular formula C23H26N2O6S2 and a molecular weight of 490.60 g/mol. Its IUPAC name is 2-[[6-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-6-oxohexanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[6-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-6-oxohexanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
• PubChem CID: 4215488
• Molecular Formula: C23H26N2O6S2
• Molecular Weight: 490.60 g/mol
• Exact Mass: 490.12
• IUPAC Name: 2-[[6-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-6-oxohexanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
• SMILES: COC(=O)c1c(NC(=O)CCCCC(=O)Nc2sc3c(c2C(=O)O)CCC3)sc2c1CCC2
• InChI: InChI=1S/C23H26N2O6S2/c1-31-23(30)19-13-7-5-9-15(13)33-21(19)25-17(27)11-3-2-10-16(26)24-20-18(22(28)29)12-6-4-8-14(12)32-20/h2-11H2,1H3,(H,24,26)(H,25,27)(H,28,29)
• InChIKey: RRXQURIEFKGCTO-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 121.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.60
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-6-oxohexanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid?

The IUPAC name of 2-[[6-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-6-oxohexanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid (CID 4215488) is 2-[[6-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-6-oxohexanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid.

What is the SMILES notation for 2-[[6-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-6-oxohexanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid?

The canonical SMILES for 2-[[6-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-6-oxohexanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid is COC(=O)c1c(NC(=O)CCCCC(=O)Nc2sc3c(c2C(=O)O)CCC3)sc2c1CCC2.

What is the InChIKey of 2-[[6-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-6-oxohexanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid?

The InChIKey is RRXQURIEFKGCTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O6S2/c1-31-23(30)19-13-7-5-9-15(13)33-21(19)25-17(27)11-3-2-10-16(26)24-20-18(22(28)29)12-6-4-8-14(12)32-20/h2-11H2,1H3,(H,24,26)(H,25,27)(H,28,29).

What are the key properties of 2-[[6-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-6-oxohexanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid?

2-[[6-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-6-oxohexanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid has a molecular weight of 490.60 g/mol, XLogP of 4.41, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-6-oxohexanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid is sourced from PubChem (CID 4215488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).