3,5-bis[12-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-2,8-dioxododecyl]benzoic acid;methyl 3,5-bis[12-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-2,8-dioxododecyl]benzoate

C103H154N12O20S4 — CID 159905066

IUPAC3,5-bis[12-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-2,8-dioxododecyl]benzoic acid;methyl 3,5-bis[12-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-2,8-dioxododecyl]benzoate
SMILESCC(C)(C)OC(=O)NC1=NC2C(CSC2CCCCC(=O)CCCCCC(=O)Cc2cc(CC(=O)CCCCCC(=O)CCCCC3SCC4NC(NC(=O)OC(C)(C)C)=NC43)cc(C(=O)O)c2)N1.COC(=O)c1cc(CC(=O)CCCCCC(=O)CCCCC2SCC3NC(NC(=O)OC(C)(C)C)=NC32)cc(CC(=O)CCCCCC(=O)CCCCC2SCC3NC(NC(=O)OC(C)(C)C)=NC32)c1
InChIInChI=1S/C52H78N6O10S2.C51H76N6O10S2/c1-51(2,3)67-49(64)57-47-53-40-31-69-42(44(40)55-47)24-16-14-20-36(59)18-10-8-12-22-38(61)29-33-26-34(28-35(27-33)46(63)66-7)30-39(62)23-13-9-11-19-37(60)21-15-17-25-43-45-41(32-70-43)54-48(56-45)58-50(65)68-52(4,5)6;1-50(2,3)66-48(64)56-46-52-39-30-68-41(43(39)54-46)23-15-13-19-35(58)17-9-7-11-21-37(60)28-32-25-33(27-34(26-32)45(62)63)29-38(61)22-12-8-10-18-36(59)20-14-16-24-42-44-40(31-69-42)53-47(55-44)57-49(65)67-51(4,5)6/h26-28,40-45H,8-25,29-32H2,1-7H3,(H2,53,55,57,64)(H2,54,56,58,65);25-27,39-44H,7-24,28-31H2,1-6H3,(H,62,63)(H2,52,54,56,64)(H2,53,55,57,65)
InChIKeyNWLRQVJGYNIVRU-UHFFFAOYSA-N
MW2008.70 g/mol
LogP16.97
Rot. Bonds54

About 3,5-bis[12-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-2,8-dioxododecyl]benzoic acid;methyl 3,5-bis[12-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-2,8-dioxododecyl]benzoate

3,5-bis[12-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-2,8-dioxododecyl]benzoic acid;methyl 3,5-bis[12-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-2,8-dioxododecyl]benzoate (PubChem CID 159905066) has the molecular formula C103H154N12O20S4 and a molecular weight of 2008.70 g/mol. Its IUPAC name is 3,5-bis[12-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-2,8-dioxododecyl]benzoic acid;methyl 3,5-bis[12-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-2,8-dioxododecyl]benzoate.

Molecular Properties

Compound Name3,5-bis[12-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-2,8-dioxododecyl]benzoic acid;methyl 3,5-bis[12-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-2,8-dioxododecyl]benzoate
PubChem CID159905066
Molecular FormulaC103H154N12O20S4
Molecular Weight2008.70 g/mol
Exact Mass2007.03
IUPAC Name3,5-bis[12-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-2,8-dioxododecyl]benzoic acid;methyl 3,5-bis[12-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-2,8-dioxododecyl]benzoate
SMILESCC(C)(C)OC(=O)NC1=NC2C(CSC2CCCCC(=O)CCCCCC(=O)Cc2cc(CC(=O)CCCCCC(=O)CCCCC3SCC4NC(NC(=O)OC(C)(C)C)=NC43)cc(C(=O)O)c2)N1.COC(=O)c1cc(CC(=O)CCCCCC(=O)CCCCC2SCC3NC(NC(=O)OC(C)(C)C)=NC32)cc(CC(=O)CCCCCC(=O)CCCCC2SCC3NC(NC(=O)OC(C)(C)C)=NC32)c1
InChIInChI=1S/C52H78N6O10S2.C51H76N6O10S2/c1-51(2,3)67-49(64)57-47-53-40-31-69-42(44(40)55-47)24-16-14-20-36(59)18-10-8-12-22-38(61)29-33-26-34(28-35(27-33)46(63)66-7)30-39(62)23-13-9-11-19-37(60)21-15-17-25-43-45-41(32-70-43)54-48(56-45)58-50(65)68-52(4,5)6;1-50(2,3)66-48(64)56-46-52-39-30-68-41(43(39)54-46)23-15-13-19-35(58)17-9-7-11-21-37(60)28-32-25-33(27-34(26-32)45(62)63)29-38(61)22-12-8-10-18-36(59)20-14-16-24-42-44-40(31-69-42)53-47(55-44)57-49(65)67-51(4,5)6/h26-28,40-45H,8-25,29-32H2,1-7H3,(H2,53,55,57,64)(H2,54,56,58,65);25-27,39-44H,7-24,28-31H2,1-6H3,(H,62,63)(H2,52,54,56,64)(H2,53,55,57,65)
InChIKeyNWLRQVJGYNIVRU-UHFFFAOYSA-N
XLogP16.97
TPSA451.04 Ų
H-Bond Donors9
H-Bond Acceptors31
Rotatable Bonds54
Heavy Atoms139
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002008.70
LogP ≤ 516.97
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3,5-bis[12-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-2,8-dioxododecyl]benzoic acid;methyl 3,5-bis[12-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-2,8-dioxododecyl]benzoate with MolForge

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Related Compounds

tert-butyl N-[4-[5-[[7-[3-[7-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-oxoheptyl]-5-(2-prop-2-ynoxyethylcarbamoyl)phenyl]-6-oxoheptyl]amino]-5-oxopentyl]-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-yl]carbamate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[4-[2-[[3,5-bis[7-[5-(2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]-2-oxoheptyl]benzoyl]amino]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[4-[2-[[3,5-bis[7-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-oxoheptyl]benzoyl]amino]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 167708990
5-[(3aS,4S,6aR)-2-(2-aminoethoxyamino)-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid
CID 170901953
(2,5-dioxopyrrolidin-1-yl) 5-[(3aS,4S)-2-[(2,2,2-trifluoroacetyl)amino]-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate
CID 121337646
tert-butyl N-[5-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]pentyl]carbamate
CID 73196449
tert-butyl N-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexyl]carbamate
CID 11004741
tert-butyl N-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyl]carbamate
CID 45038395
tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 56647427
tert-butyl N-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethyl]carbamate
CID 10600603
1-[3-[2-[2-[2-[[3,5-bis[2-oxo-7-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]heptyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid;tert-butyl 3-[2-[2-[2-[[3,5-bis[2-oxo-7-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]heptyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoate;1-hydroxy-2,5-dioxopyrrolidine-3-sulfonic acid
CID 157130377
N-[9-[5-[(3aR,6S,6aS)-2-amino-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-6-yl]pentanoylamino]-4-oxononyl]-12-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-8-oxododecanamide
CID 165032108
tert-butyl N-[[4-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-methylamino]ethyl-methylcarbamoyl]phenyl]methyl]carbamate
CID 171721136
(3aS,4S,6aR)-4-[8-[2-[2-(tert-butylamino)ethoxy]ethoxy]-5-oxooctyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 149061919

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[12-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-2,8-dioxododecyl]benzoic acid;methyl 3,5-bis[12-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-2,8-dioxododecyl]benzoate?
The IUPAC name of 3,5-bis[12-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-2,8-dioxododecyl]benzoic acid;methyl 3,5-bis[12-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-2,8-dioxododecyl]benzoate (CID 159905066) is 3,5-bis[12-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-2,8-dioxododecyl]benzoic acid;methyl 3,5-bis[12-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-2,8-dioxododecyl]benzoate.
What is the SMILES notation for 3,5-bis[12-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-2,8-dioxododecyl]benzoic acid;methyl 3,5-bis[12-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-2,8-dioxododecyl]benzoate?
The canonical SMILES for 3,5-bis[12-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-2,8-dioxododecyl]benzoic acid;methyl 3,5-bis[12-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-2,8-dioxododecyl]benzoate is CC(C)(C)OC(=O)NC1=NC2C(CSC2CCCCC(=O)CCCCCC(=O)Cc2cc(CC(=O)CCCCCC(=O)CCCCC3SCC4NC(NC(=O)OC(C)(C)C)=NC43)cc(C(=O)O)c2)N1.COC(=O)c1cc(CC(=O)CCCCCC(=O)CCCCC2SCC3NC(NC(=O)OC(C)(C)C)=NC32)cc(CC(=O)CCCCCC(=O)CCCCC2SCC3NC(NC(=O)OC(C)(C)C)=NC32)c1.
What is the InChIKey of 3,5-bis[12-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-2,8-dioxododecyl]benzoic acid;methyl 3,5-bis[12-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-2,8-dioxododecyl]benzoate?
The InChIKey is NWLRQVJGYNIVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H78N6O10S2.C51H76N6O10S2/c1-51(2,3)67-49(64)57-47-53-40-31-69-42(44(40)55-47)24-16-14-20-36(59)18-10-8-12-22-38(61)29-33-26-34(28-35(27-33)46(63)66-7)30-39(62)23-13-9-11-19-37(60)21-15-17-25-43-45-41(32-70-43)54-48(56-45)58-50(65)68-52(4,5)6;1-50(2,3)66-48(64)56-46-52-39-30-68-41(43(39)54-46)23-15-13-19-35(58)17-9-7-11-21-37(60)28-32-25-33(27-34(26-32)45(62)63)29-38(61)22-12-8-10-18-36(59)20-14-16-24-42-44-40(31-69-42)53-47(55-44)57-49(65)67-51(4,5)6/h26-28,40-45H,8-25,29-32H2,1-7H3,(H2,53,55,57,64)(H2,54,56,58,65);25-27,39-44H,7-24,28-31H2,1-6H3,(H,62,63)(H2,52,54,56,64)(H2,53,55,57,65).
What are the key properties of 3,5-bis[12-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-2,8-dioxododecyl]benzoic acid;methyl 3,5-bis[12-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-2,8-dioxododecyl]benzoate?
3,5-bis[12-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-2,8-dioxododecyl]benzoic acid;methyl 3,5-bis[12-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-2,8-dioxododecyl]benzoate has a molecular weight of 2008.70 g/mol, XLogP of 16.97, 54 rotatable bonds, 9 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[12-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-2,8-dioxododecyl]benzoic acid;methyl 3,5-bis[12-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-2,8-dioxododecyl]benzoate is sourced from PubChem (CID 159905066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).