methyl 6-[[1-[2-[2-[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-[3-(3-methyldiazirin-3-yl)propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-4-(2-chloro-4-fluorophenyl)-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate

C48H63ClFN13O9S — CID 139459857

About methyl 6-[[1-[2-[2-[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-[3-(3-methyldiazirin-3-yl)propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-4-(2-chloro-4-fluorophenyl)-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate

methyl 6-[[1-[2-[2-[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-[3-(3-methyldiazirin-3-yl)propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-4-(2-chloro-4-fluorophenyl)-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 139459857) has the molecular formula C48H63ClFN13O9S and a molecular weight of 1052.63 g/mol. Its IUPAC name is methyl 6-[[1-[2-[2-[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-[3-(3-methyldiazirin-3-yl)propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-4-(2-chloro-4-fluorophenyl)-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[[1-[2-[2-[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-[3-(3-methyldiazirin-3-yl)propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-4-(2-chloro-4-fluorophenyl)-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 139459857
• Molecular Formula: C48H63ClFN13O9S
• Molecular Weight: 1052.63 g/mol
• Exact Mass: 1051.43
• IUPAC Name: methyl 6-[[1-[2-[2-[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-[3-(3-methyldiazirin-3-yl)propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-4-(2-chloro-4-fluorophenyl)-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate
• SMILES: COC(=O)C1=C(COCc2cn(CCOCCOCCNC(=O)[C@H](CCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)NC(=O)CCC3(C)N=N3)nn2)NC(c2ccncc2)=NC1c1ccc(F)cc1Cl
• InChI: InChI=1S/C48H63ClFN13O9S/c1-48(60-61-48)15-12-40(65)54-35(7-5-6-16-52-39(64)9-4-3-8-38-43-37(29-73-38)56-47(68)58-43)45(66)53-19-21-70-23-24-71-22-20-63-26-32(59-62-63)27-72-28-36-41(46(67)69-2)42(33-11-10-31(50)25-34(33)49)57-44(55-36)30-13-17-51-18-14-30/h10-11,13-14,17-18,25-26,35,37-38,42-43H,3-9,12,15-16,19-24,27-29H2,1-2H3,(H,52,64)(H,53,66)(H,54,65)(H,55,57)(H2,56,58,68)/t35-,37-,38-,42?,43-/m0/s1
• InChIKey: NLGCJJLVCLLYEW-MQFSCRHLSA-N
• XLogP: 3.81
• TPSA: 275.13 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 31
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1052.63
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

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 6-[[1-[2-[2-[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-[3-(3-methyldiazirin-3-yl)propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-4-(2-chloro-4-fluorophenyl)-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of methyl 6-[[1-[2-[2-[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-[3-(3-methyldiazirin-3-yl)propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-4-(2-chloro-4-fluorophenyl)-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate (CID 139459857) is methyl 6-[[1-[2-[2-[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-[3-(3-methyldiazirin-3-yl)propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-4-(2-chloro-4-fluorophenyl)-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for methyl 6-[[1-[2-[2-[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-[3-(3-methyldiazirin-3-yl)propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-4-(2-chloro-4-fluorophenyl)-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for methyl 6-[[1-[2-[2-[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-[3-(3-methyldiazirin-3-yl)propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-4-(2-chloro-4-fluorophenyl)-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(COCc2cn(CCOCCOCCNC(=O)[C@H](CCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)NC(=O)CCC3(C)N=N3)nn2)NC(c2ccncc2)=NC1c1ccc(F)cc1Cl.

What is the InChIKey of methyl 6-[[1-[2-[2-[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-[3-(3-methyldiazirin-3-yl)propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-4-(2-chloro-4-fluorophenyl)-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is NLGCJJLVCLLYEW-MQFSCRHLSA-N. The full InChI is InChI=1S/C48H63ClFN13O9S/c1-48(60-61-48)15-12-40(65)54-35(7-5-6-16-52-39(64)9-4-3-8-38-43-37(29-73-38)56-47(68)58-43)45(66)53-19-21-70-23-24-71-22-20-63-26-32(59-62-63)27-72-28-36-41(46(67)69-2)42(33-11-10-31(50)25-34(33)49)57-44(55-36)30-13-17-51-18-14-30/h10-11,13-14,17-18,25-26,35,37-38,42-43H,3-9,12,15-16,19-24,27-29H2,1-2H3,(H,52,64)(H,53,66)(H,54,65)(H,55,57)(H2,56,58,68)/t35-,37-,38-,42?,43-/m0/s1.

What are the key properties of methyl 6-[[1-[2-[2-[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-[3-(3-methyldiazirin-3-yl)propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-4-(2-chloro-4-fluorophenyl)-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate?

methyl 6-[[1-[2-[2-[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-[3-(3-methyldiazirin-3-yl)propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-4-(2-chloro-4-fluorophenyl)-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 1052.63 g/mol, XLogP of 3.81, 31 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[[1-[2-[2-[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-[3-(3-methyldiazirin-3-yl)propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-4-(2-chloro-4-fluorophenyl)-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 139459857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).