methyl (4S)-5-[[2,3-dimethyl-5-[3-methyl-1-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentan-3-yl]oxypentyl]amino]-5-oxo-4-[[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]pentanoate

C38H56F3N7O7S — CID 145109534

About methyl (4S)-5-[[2,3-dimethyl-5-[3-methyl-1-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentan-3-yl]oxypentyl]amino]-5-oxo-4-[[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]pentanoate

methyl (4S)-5-[[2,3-dimethyl-5-[3-methyl-1-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentan-3-yl]oxypentyl]amino]-5-oxo-4-[[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]pentanoate (PubChem CID 145109534) has the molecular formula C38H56F3N7O7S and a molecular weight of 811.97 g/mol. Its IUPAC name is methyl (4S)-5-[[2,3-dimethyl-5-[3-methyl-1-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentan-3-yl]oxypentyl]amino]-5-oxo-4-[[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]pentanoate.

Molecular Properties

• Compound Name: methyl (4S)-5-[[2,3-dimethyl-5-[3-methyl-1-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentan-3-yl]oxypentyl]amino]-5-oxo-4-[[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]pentanoate
• PubChem CID: 145109534
• Molecular Formula: C38H56F3N7O7S
• Molecular Weight: 811.97 g/mol
• Exact Mass: 811.39
• IUPAC Name: methyl (4S)-5-[[2,3-dimethyl-5-[3-methyl-1-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentan-3-yl]oxypentyl]amino]-5-oxo-4-[[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]pentanoate
• SMILES: CCC(C)(CCNC(=O)CCCC[C@@H]1SCC2NC(=O)NC21)OCCC(C)C(C)CNC(=O)[C@H](CCC(=O)OC)NC(=O)c1ccc(C2(C(F)(F)F)N=N2)cc1
• InChI: InChI=1S/C38H56F3N7O7S/c1-6-36(4,18-19-42-30(49)10-8-7-9-29-32-28(22-56-29)45-35(53)46-32)55-20-17-23(2)24(3)21-43-34(52)27(15-16-31(50)54-5)44-33(51)25-11-13-26(14-12-25)37(47-48-37)38(39,40)41/h11-14,23-24,27-29,32H,6-10,15-22H2,1-5H3,(H,42,49)(H,43,52)(H,44,51)(H2,45,46,53)/t23?,24?,27-,28?,29-,32?,36?/m0/s1
• InChIKey: VALNJEDXXZKTHL-VLBLOSMCSA-N
• XLogP: 5.11
• TPSA: 188.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.97
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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 methyl (4S)-5-[[2,3-dimethyl-5-[3-methyl-1-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentan-3-yl]oxypentyl]amino]-5-oxo-4-[[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]pentanoate?

The IUPAC name of methyl (4S)-5-[[2,3-dimethyl-5-[3-methyl-1-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentan-3-yl]oxypentyl]amino]-5-oxo-4-[[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]pentanoate (CID 145109534) is methyl (4S)-5-[[2,3-dimethyl-5-[3-methyl-1-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentan-3-yl]oxypentyl]amino]-5-oxo-4-[[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]pentanoate.

What is the SMILES notation for methyl (4S)-5-[[2,3-dimethyl-5-[3-methyl-1-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentan-3-yl]oxypentyl]amino]-5-oxo-4-[[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]pentanoate?

The canonical SMILES for methyl (4S)-5-[[2,3-dimethyl-5-[3-methyl-1-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentan-3-yl]oxypentyl]amino]-5-oxo-4-[[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]pentanoate is CCC(C)(CCNC(=O)CCCC[C@@H]1SCC2NC(=O)NC21)OCCC(C)C(C)CNC(=O)[C@H](CCC(=O)OC)NC(=O)c1ccc(C2(C(F)(F)F)N=N2)cc1.

What is the InChIKey of methyl (4S)-5-[[2,3-dimethyl-5-[3-methyl-1-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentan-3-yl]oxypentyl]amino]-5-oxo-4-[[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]pentanoate?

The InChIKey is VALNJEDXXZKTHL-VLBLOSMCSA-N. The full InChI is InChI=1S/C38H56F3N7O7S/c1-6-36(4,18-19-42-30(49)10-8-7-9-29-32-28(22-56-29)45-35(53)46-32)55-20-17-23(2)24(3)21-43-34(52)27(15-16-31(50)54-5)44-33(51)25-11-13-26(14-12-25)37(47-48-37)38(39,40)41/h11-14,23-24,27-29,32H,6-10,15-22H2,1-5H3,(H,42,49)(H,43,52)(H,44,51)(H2,45,46,53)/t23?,24?,27-,28?,29-,32?,36?/m0/s1.

What are the key properties of methyl (4S)-5-[[2,3-dimethyl-5-[3-methyl-1-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentan-3-yl]oxypentyl]amino]-5-oxo-4-[[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]pentanoate?

methyl (4S)-5-[[2,3-dimethyl-5-[3-methyl-1-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentan-3-yl]oxypentyl]amino]-5-oxo-4-[[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]pentanoate has a molecular weight of 811.97 g/mol, XLogP of 5.11, 23 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S)-5-[[2,3-dimethyl-5-[3-methyl-1-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentan-3-yl]oxypentyl]amino]-5-oxo-4-[[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]pentanoate is sourced from PubChem (CID 145109534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).