N-[1-[[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-methylbutyl]amino]-2-methyl-1-oxopropan-2-yl]-2,2-dimethylbut-3-enamide

C25H43N5O4S — CID 154952814

About N-[1-[[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-methylbutyl]amino]-2-methyl-1-oxopropan-2-yl]-2,2-dimethylbut-3-enamide

N-[1-[[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-methylbutyl]amino]-2-methyl-1-oxopropan-2-yl]-2,2-dimethylbut-3-enamide (PubChem CID 154952814) has the molecular formula C25H43N5O4S and a molecular weight of 509.72 g/mol. Its IUPAC name is N-[1-[[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-methylbutyl]amino]-2-methyl-1-oxopropan-2-yl]-2,2-dimethylbut-3-enamide.

Molecular Properties

• Compound Name: N-[1-[[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-methylbutyl]amino]-2-methyl-1-oxopropan-2-yl]-2,2-dimethylbut-3-enamide
• PubChem CID: 154952814
• Molecular Formula: C25H43N5O4S
• Molecular Weight: 509.72 g/mol
• Exact Mass: 509.30
• IUPAC Name: N-[1-[[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-methylbutyl]amino]-2-methyl-1-oxopropan-2-yl]-2,2-dimethylbut-3-enamide
• SMILES: C=CC(C)(C)C(=O)NC(C)(C)C(=O)NCCC(C)(C)NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
• InChI: InChI=1S/C25H43N5O4S/c1-8-23(2,3)20(32)30-25(6,7)21(33)26-14-13-24(4,5)29-18(31)12-10-9-11-17-19-16(15-35-17)27-22(34)28-19/h8,16-17,19H,1,9-15H2,2-7H3,(H,26,33)(H,29,31)(H,30,32)(H2,27,28,34)/t16-,17-,19-/m0/s1
• InChIKey: YLKPBMPGCAQLBM-LNLFQRSKSA-N
• XLogP: 2.22
• TPSA: 128.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.72
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-methylbutyl]amino]-2-methyl-1-oxopropan-2-yl]-2,2-dimethylbut-3-enamide?

The IUPAC name of N-[1-[[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-methylbutyl]amino]-2-methyl-1-oxopropan-2-yl]-2,2-dimethylbut-3-enamide (CID 154952814) is N-[1-[[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-methylbutyl]amino]-2-methyl-1-oxopropan-2-yl]-2,2-dimethylbut-3-enamide.

What is the SMILES notation for N-[1-[[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-methylbutyl]amino]-2-methyl-1-oxopropan-2-yl]-2,2-dimethylbut-3-enamide?

The canonical SMILES for N-[1-[[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-methylbutyl]amino]-2-methyl-1-oxopropan-2-yl]-2,2-dimethylbut-3-enamide is C=CC(C)(C)C(=O)NC(C)(C)C(=O)NCCC(C)(C)NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.

What is the InChIKey of N-[1-[[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-methylbutyl]amino]-2-methyl-1-oxopropan-2-yl]-2,2-dimethylbut-3-enamide?

The InChIKey is YLKPBMPGCAQLBM-LNLFQRSKSA-N. The full InChI is InChI=1S/C25H43N5O4S/c1-8-23(2,3)20(32)30-25(6,7)21(33)26-14-13-24(4,5)29-18(31)12-10-9-11-17-19-16(15-35-17)27-22(34)28-19/h8,16-17,19H,1,9-15H2,2-7H3,(H,26,33)(H,29,31)(H,30,32)(H2,27,28,34)/t16-,17-,19-/m0/s1.

What are the key properties of N-[1-[[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-methylbutyl]amino]-2-methyl-1-oxopropan-2-yl]-2,2-dimethylbut-3-enamide?

N-[1-[[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-methylbutyl]amino]-2-methyl-1-oxopropan-2-yl]-2,2-dimethylbut-3-enamide has a molecular weight of 509.72 g/mol, XLogP of 2.22, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-methylbutyl]amino]-2-methyl-1-oxopropan-2-yl]-2,2-dimethylbut-3-enamide is sourced from PubChem (CID 154952814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).