tert-butyl N-[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-[2-[2-[2-[4-[[4-(2-chloro-4-fluorophenyl)-5-(2-hydroxyacetyl)-2-pyridin-4-yl-1,4-dihydropyrimidin-6-yl]methoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-1-oxohexan-2-yl]carbamate

C48H65ClFN11O10S — CID 153427138

About tert-butyl N-[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-[2-[2-[2-[4-[[4-(2-chloro-4-fluorophenyl)-5-(2-hydroxyacetyl)-2-pyridin-4-yl-1,4-dihydropyrimidin-6-yl]methoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-1-oxohexan-2-yl]carbamate

tert-butyl N-[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-[2-[2-[2-[4-[[4-(2-chloro-4-fluorophenyl)-5-(2-hydroxyacetyl)-2-pyridin-4-yl-1,4-dihydropyrimidin-6-yl]methoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-1-oxohexan-2-yl]carbamate (PubChem CID 153427138) has the molecular formula C48H65ClFN11O10S and a molecular weight of 1042.63 g/mol. Its IUPAC name is tert-butyl N-[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-[2-[2-[2-[4-[[4-(2-chloro-4-fluorophenyl)-5-(2-hydroxyacetyl)-2-pyridin-4-yl-1,4-dihydropyrimidin-6-yl]methoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-1-oxohexan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-[2-[2-[2-[4-[[4-(2-chloro-4-fluorophenyl)-5-(2-hydroxyacetyl)-2-pyridin-4-yl-1,4-dihydropyrimidin-6-yl]methoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-1-oxohexan-2-yl]carbamate
• PubChem CID: 153427138
• Molecular Formula: C48H65ClFN11O10S
• Molecular Weight: 1042.63 g/mol
• Exact Mass: 1041.43
• IUPAC Name: tert-butyl N-[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-[2-[2-[2-[4-[[4-(2-chloro-4-fluorophenyl)-5-(2-hydroxyacetyl)-2-pyridin-4-yl-1,4-dihydropyrimidin-6-yl]methoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-1-oxohexan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)NCCOCCOCCn1cc(COCC2=C(C(=O)CO)C(c3ccc(F)cc3Cl)N=C(c3ccncc3)N2)nn1
• InChI: InChI=1S/C48H65ClFN11O10S/c1-48(2,3)71-47(67)56-35(8-6-7-15-52-40(64)10-5-4-9-39-43-37(29-72-39)55-46(66)58-43)45(65)53-18-20-68-22-23-69-21-19-61-25-32(59-60-61)27-70-28-36-41(38(63)26-62)42(33-12-11-31(50)24-34(33)49)57-44(54-36)30-13-16-51-17-14-30/h11-14,16-17,24-25,35,37,39,42-43,62H,4-10,15,18-23,26-29H2,1-3H3,(H,52,64)(H,53,65)(H,54,57)(H,56,67)(H2,55,58,66)/t35-,37-,39-,42?,43-/m0/s1
• InChIKey: UIGXGSJIIQYQEN-XXYCQUNQSA-N
• XLogP: 3.64
• TPSA: 270.64 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 29
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1042.63
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

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 tert-butyl N-[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-[2-[2-[2-[4-[[4-(2-chloro-4-fluorophenyl)-5-(2-hydroxyacetyl)-2-pyridin-4-yl-1,4-dihydropyrimidin-6-yl]methoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-1-oxohexan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-[2-[2-[2-[4-[[4-(2-chloro-4-fluorophenyl)-5-(2-hydroxyacetyl)-2-pyridin-4-yl-1,4-dihydropyrimidin-6-yl]methoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-1-oxohexan-2-yl]carbamate (CID 153427138) is tert-butyl N-[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-[2-[2-[2-[4-[[4-(2-chloro-4-fluorophenyl)-5-(2-hydroxyacetyl)-2-pyridin-4-yl-1,4-dihydropyrimidin-6-yl]methoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-1-oxohexan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-[2-[2-[2-[4-[[4-(2-chloro-4-fluorophenyl)-5-(2-hydroxyacetyl)-2-pyridin-4-yl-1,4-dihydropyrimidin-6-yl]methoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-1-oxohexan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-[2-[2-[2-[4-[[4-(2-chloro-4-fluorophenyl)-5-(2-hydroxyacetyl)-2-pyridin-4-yl-1,4-dihydropyrimidin-6-yl]methoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-1-oxohexan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)NCCOCCOCCn1cc(COCC2=C(C(=O)CO)C(c3ccc(F)cc3Cl)N=C(c3ccncc3)N2)nn1.

What is the InChIKey of tert-butyl N-[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-[2-[2-[2-[4-[[4-(2-chloro-4-fluorophenyl)-5-(2-hydroxyacetyl)-2-pyridin-4-yl-1,4-dihydropyrimidin-6-yl]methoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-1-oxohexan-2-yl]carbamate?

The InChIKey is UIGXGSJIIQYQEN-XXYCQUNQSA-N. The full InChI is InChI=1S/C48H65ClFN11O10S/c1-48(2,3)71-47(67)56-35(8-6-7-15-52-40(64)10-5-4-9-39-43-37(29-72-39)55-46(66)58-43)45(65)53-18-20-68-22-23-69-21-19-61-25-32(59-60-61)27-70-28-36-41(38(63)26-62)42(33-12-11-31(50)24-34(33)49)57-44(54-36)30-13-16-51-17-14-30/h11-14,16-17,24-25,35,37,39,42-43,62H,4-10,15,18-23,26-29H2,1-3H3,(H,52,64)(H,53,65)(H,54,57)(H,56,67)(H2,55,58,66)/t35-,37-,39-,42?,43-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-[2-[2-[2-[4-[[4-(2-chloro-4-fluorophenyl)-5-(2-hydroxyacetyl)-2-pyridin-4-yl-1,4-dihydropyrimidin-6-yl]methoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-1-oxohexan-2-yl]carbamate?

tert-butyl N-[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-[2-[2-[2-[4-[[4-(2-chloro-4-fluorophenyl)-5-(2-hydroxyacetyl)-2-pyridin-4-yl-1,4-dihydropyrimidin-6-yl]methoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-1-oxohexan-2-yl]carbamate has a molecular weight of 1042.63 g/mol, XLogP of 3.64, 29 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-[2-[2-[2-[4-[[4-(2-chloro-4-fluorophenyl)-5-(2-hydroxyacetyl)-2-pyridin-4-yl-1,4-dihydropyrimidin-6-yl]methoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 153427138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).