N-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]-5-bromonaphthalene-1-carboxamide

C23H27BrN4O3S — CID 170636982

About N-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]-5-bromonaphthalene-1-carboxamide

N-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]-5-bromonaphthalene-1-carboxamide (PubChem CID 170636982) has the molecular formula C23H27BrN4O3S and a molecular weight of 519.47 g/mol. Its IUPAC name is N-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]-5-bromonaphthalene-1-carboxamide.

Molecular Properties

• Compound Name: N-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]-5-bromonaphthalene-1-carboxamide
• PubChem CID: 170636982
• Molecular Formula: C23H27BrN4O3S
• Molecular Weight: 519.47 g/mol
• Exact Mass: 518.10
• IUPAC Name: N-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]-5-bromonaphthalene-1-carboxamide
• SMILES: O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCNC(=O)c1cccc2c(Br)cccc12
• InChI: InChI=1S/C23H27BrN4O3S/c24-17-8-4-5-14-15(17)6-3-7-16(14)22(30)26-12-11-25-20(29)10-2-1-9-19-21-18(13-32-19)27-23(31)28-21/h3-8,18-19,21H,1-2,9-13H2,(H,25,29)(H,26,30)(H2,27,28,31)/t18-,19-,21-/m0/s1
• InChIKey: XQKVTQVVPDRTRZ-ZJOUEHCJSA-N
• XLogP: 3.17
• TPSA: 99.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.47
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]-5-bromonaphthalene-1-carboxamide?

The IUPAC name of N-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]-5-bromonaphthalene-1-carboxamide (CID 170636982) is N-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]-5-bromonaphthalene-1-carboxamide.

What is the SMILES notation for N-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]-5-bromonaphthalene-1-carboxamide?

The canonical SMILES for N-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]-5-bromonaphthalene-1-carboxamide is O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCNC(=O)c1cccc2c(Br)cccc12.

What is the InChIKey of N-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]-5-bromonaphthalene-1-carboxamide?

The InChIKey is XQKVTQVVPDRTRZ-ZJOUEHCJSA-N. The full InChI is InChI=1S/C23H27BrN4O3S/c24-17-8-4-5-14-15(17)6-3-7-16(14)22(30)26-12-11-25-20(29)10-2-1-9-19-21-18(13-32-19)27-23(31)28-21/h3-8,18-19,21H,1-2,9-13H2,(H,25,29)(H,26,30)(H2,27,28,31)/t18-,19-,21-/m0/s1.

What are the key properties of N-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]-5-bromonaphthalene-1-carboxamide?

N-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]-5-bromonaphthalene-1-carboxamide has a molecular weight of 519.47 g/mol, XLogP of 3.17, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]-5-bromonaphthalene-1-carboxamide is sourced from PubChem (CID 170636982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).