5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]propyl]pentanamide

C31H36N6O5S3 — CID 121395630

IUPAC5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]propyl]pentanamide
SMILESCC(C)N1C(=O)S/C(=C\c2ccc(Sc3nc4ccccc4n3CCCNC(=O)CCCC[C@H]3SC[C@H]4NC(=O)N[C@H]43)o2)C1=O
InChIInChI=1S/C31H36N6O5S3/c1-18(2)37-28(39)24(44-31(37)41)16-19-12-13-26(42-19)45-30-34-20-8-3-4-9-22(20)36(30)15-7-14-32-25(38)11-6-5-10-23-27-21(17-43-23)33-29(40)35-27/h3-4,8-9,12-13,16,18,21,23,27H,5-7,10-11,14-15,17H2,1-2H3,(H,32,38)(H2,33,35,40)/b24-16-/t21-,23-,27-/m1/s1
InChIKeyWCVQBEJEDSGRRY-CMIQNSIUSA-N
MW668.87 g/mol
LogP5.46
Rot. Bonds13

About 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]propyl]pentanamide

5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]propyl]pentanamide (PubChem CID 121395630) has the molecular formula C31H36N6O5S3 and a molecular weight of 668.87 g/mol. Its IUPAC name is 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]propyl]pentanamide.

Molecular Properties

Compound Name5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]propyl]pentanamide
PubChem CID121395630
Molecular FormulaC31H36N6O5S3
Molecular Weight668.87 g/mol
Exact Mass668.19
IUPAC Name5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]propyl]pentanamide
SMILESCC(C)N1C(=O)S/C(=C\c2ccc(Sc3nc4ccccc4n3CCCNC(=O)CCCC[C@H]3SC[C@H]4NC(=O)N[C@H]43)o2)C1=O
InChIInChI=1S/C31H36N6O5S3/c1-18(2)37-28(39)24(44-31(37)41)16-19-12-13-26(42-19)45-30-34-20-8-3-4-9-22(20)36(30)15-7-14-32-25(38)11-6-5-10-23-27-21(17-43-23)33-29(40)35-27/h3-4,8-9,12-13,16,18,21,23,27H,5-7,10-11,14-15,17H2,1-2H3,(H,32,38)(H2,33,35,40)/b24-16-/t21-,23-,27-/m1/s1
InChIKeyWCVQBEJEDSGRRY-CMIQNSIUSA-N
XLogP5.46
TPSA138.57 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.87
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]propyl]pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]propyl]pentanamide?
The IUPAC name of 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]propyl]pentanamide (CID 121395630) is 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]propyl]pentanamide.
What is the SMILES notation for 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]propyl]pentanamide?
The canonical SMILES for 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]propyl]pentanamide is CC(C)N1C(=O)S/C(=C\c2ccc(Sc3nc4ccccc4n3CCCNC(=O)CCCC[C@H]3SC[C@H]4NC(=O)N[C@H]43)o2)C1=O.
What is the InChIKey of 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]propyl]pentanamide?
The InChIKey is WCVQBEJEDSGRRY-CMIQNSIUSA-N. The full InChI is InChI=1S/C31H36N6O5S3/c1-18(2)37-28(39)24(44-31(37)41)16-19-12-13-26(42-19)45-30-34-20-8-3-4-9-22(20)36(30)15-7-14-32-25(38)11-6-5-10-23-27-21(17-43-23)33-29(40)35-27/h3-4,8-9,12-13,16,18,21,23,27H,5-7,10-11,14-15,17H2,1-2H3,(H,32,38)(H2,33,35,40)/b24-16-/t21-,23-,27-/m1/s1.
What are the key properties of 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]propyl]pentanamide?
5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]propyl]pentanamide has a molecular weight of 668.87 g/mol, XLogP of 5.46, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]propyl]pentanamide is sourced from PubChem (CID 121395630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).