N-ethyl-2-[[3-[[2-[[2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)acetyl]amino]acetyl]amino]-2-[(2-sulfanylacetyl)amino]propanoyl]amino]butanamide

C20H33N7O6S2 — CID 54464504

About N-ethyl-2-[[3-[[2-[[2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)acetyl]amino]acetyl]amino]-2-[(2-sulfanylacetyl)amino]propanoyl]amino]butanamide

N-ethyl-2-[[3-[[2-[[2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)acetyl]amino]acetyl]amino]-2-[(2-sulfanylacetyl)amino]propanoyl]amino]butanamide (PubChem CID 54464504) has the molecular formula C20H33N7O6S2 and a molecular weight of 531.66 g/mol. Its IUPAC name is N-ethyl-2-[[3-[[2-[[2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)acetyl]amino]acetyl]amino]-2-[(2-sulfanylacetyl)amino]propanoyl]amino]butanamide.

Molecular Properties

• Compound Name: N-ethyl-2-[[3-[[2-[[2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)acetyl]amino]acetyl]amino]-2-[(2-sulfanylacetyl)amino]propanoyl]amino]butanamide
• PubChem CID: 54464504
• Molecular Formula: C20H33N7O6S2
• Molecular Weight: 531.66 g/mol
• Exact Mass: 531.19
• IUPAC Name: N-ethyl-2-[[3-[[2-[[2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)acetyl]amino]acetyl]amino]-2-[(2-sulfanylacetyl)amino]propanoyl]amino]butanamide
• SMILES: CCNC(=O)C(CC)NC(=O)C(CNC(=O)CNC(=O)CC1SCC2NC(=O)NC21)NC(=O)CS
• InChI: InChI=1S/C20H33N7O6S2/c1-3-10(18(31)21-4-2)25-19(32)11(24-16(30)8-34)6-22-15(29)7-23-14(28)5-13-17-12(9-35-13)26-20(33)27-17/h10-13,17,34H,3-9H2,1-2H3,(H,21,31)(H,22,29)(H,23,28)(H,24,30)(H,25,32)(H2,26,27,33)
• InChIKey: AODCHSZIFLCCNQ-UHFFFAOYSA-N
• XLogP: -2.78
• TPSA: 186.63 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.66
LogP ≤ 5	-2.78
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[[3-[[2-[[2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)acetyl]amino]acetyl]amino]-2-[(2-sulfanylacetyl)amino]propanoyl]amino]butanamide?

The IUPAC name of N-ethyl-2-[[3-[[2-[[2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)acetyl]amino]acetyl]amino]-2-[(2-sulfanylacetyl)amino]propanoyl]amino]butanamide (CID 54464504) is N-ethyl-2-[[3-[[2-[[2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)acetyl]amino]acetyl]amino]-2-[(2-sulfanylacetyl)amino]propanoyl]amino]butanamide.

What is the SMILES notation for N-ethyl-2-[[3-[[2-[[2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)acetyl]amino]acetyl]amino]-2-[(2-sulfanylacetyl)amino]propanoyl]amino]butanamide?

The canonical SMILES for N-ethyl-2-[[3-[[2-[[2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)acetyl]amino]acetyl]amino]-2-[(2-sulfanylacetyl)amino]propanoyl]amino]butanamide is CCNC(=O)C(CC)NC(=O)C(CNC(=O)CNC(=O)CC1SCC2NC(=O)NC21)NC(=O)CS.

What is the InChIKey of N-ethyl-2-[[3-[[2-[[2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)acetyl]amino]acetyl]amino]-2-[(2-sulfanylacetyl)amino]propanoyl]amino]butanamide?

The InChIKey is AODCHSZIFLCCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N7O6S2/c1-3-10(18(31)21-4-2)25-19(32)11(24-16(30)8-34)6-22-15(29)7-23-14(28)5-13-17-12(9-35-13)26-20(33)27-17/h10-13,17,34H,3-9H2,1-2H3,(H,21,31)(H,22,29)(H,23,28)(H,24,30)(H,25,32)(H2,26,27,33).

What are the key properties of N-ethyl-2-[[3-[[2-[[2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)acetyl]amino]acetyl]amino]-2-[(2-sulfanylacetyl)amino]propanoyl]amino]butanamide?

N-ethyl-2-[[3-[[2-[[2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)acetyl]amino]acetyl]amino]-2-[(2-sulfanylacetyl)amino]propanoyl]amino]butanamide has a molecular weight of 531.66 g/mol, XLogP of -2.78, 13 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-2-[[3-[[2-[[2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)acetyl]amino]acetyl]amino]-2-[(2-sulfanylacetyl)amino]propanoyl]amino]butanamide is sourced from PubChem (CID 54464504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).