5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[12-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]dodecyl]pentanamide

C39H58N6O4S — CID 57402941

IUPAC5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[12-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]dodecyl]pentanamide
SMILESCc1cccc(C)c1NC(=O)Nc1ccc(CC(=O)NCCCCCCCCCCCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)cc1
InChIInChI=1S/C39H58N6O4S/c1-28-16-15-17-29(2)36(28)44-38(48)42-31-22-20-30(21-23-31)26-35(47)41-25-14-10-8-6-4-3-5-7-9-13-24-40-34(46)19-12-11-18-33-37-32(27-50-33)43-39(49)45-37/h15-17,20-23,32-33,37H,3-14,18-19,24-27H2,1-2H3,(H,40,46)(H,41,47)(H2,42,44,48)(H2,43,45,49)/t32-,33-,37-/m0/s1
InChIKeyFPXMVWWKLYVNLT-BMQPFVSWSA-N
MW707.00 g/mol
LogP7.35
Rot. Bonds22

About 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[12-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]dodecyl]pentanamide

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[12-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]dodecyl]pentanamide (PubChem CID 57402941) has the molecular formula C39H58N6O4S and a molecular weight of 707.00 g/mol. Its IUPAC name is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[12-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]dodecyl]pentanamide.

Molecular Properties

Compound Name5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[12-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]dodecyl]pentanamide
PubChem CID57402941
Molecular FormulaC39H58N6O4S
Molecular Weight707.00 g/mol
Exact Mass706.42
IUPAC Name5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[12-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]dodecyl]pentanamide
SMILESCc1cccc(C)c1NC(=O)Nc1ccc(CC(=O)NCCCCCCCCCCCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)cc1
InChIInChI=1S/C39H58N6O4S/c1-28-16-15-17-29(2)36(28)44-38(48)42-31-22-20-30(21-23-31)26-35(47)41-25-14-10-8-6-4-3-5-7-9-13-24-40-34(46)19-12-11-18-33-37-32(27-50-33)43-39(49)45-37/h15-17,20-23,32-33,37H,3-14,18-19,24-27H2,1-2H3,(H,40,46)(H,41,47)(H2,42,44,48)(H2,43,45,49)/t32-,33-,37-/m0/s1
InChIKeyFPXMVWWKLYVNLT-BMQPFVSWSA-N
XLogP7.35
TPSA140.46 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500707.00
LogP ≤ 57.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[12-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]dodecyl]pentanamide?
The IUPAC name of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[12-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]dodecyl]pentanamide (CID 57402941) is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[12-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]dodecyl]pentanamide.
What is the SMILES notation for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[12-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]dodecyl]pentanamide?
The canonical SMILES for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[12-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]dodecyl]pentanamide is Cc1cccc(C)c1NC(=O)Nc1ccc(CC(=O)NCCCCCCCCCCCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)cc1.
What is the InChIKey of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[12-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]dodecyl]pentanamide?
The InChIKey is FPXMVWWKLYVNLT-BMQPFVSWSA-N. The full InChI is InChI=1S/C39H58N6O4S/c1-28-16-15-17-29(2)36(28)44-38(48)42-31-22-20-30(21-23-31)26-35(47)41-25-14-10-8-6-4-3-5-7-9-13-24-40-34(46)19-12-11-18-33-37-32(27-50-33)43-39(49)45-37/h15-17,20-23,32-33,37H,3-14,18-19,24-27H2,1-2H3,(H,40,46)(H,41,47)(H2,42,44,48)(H2,43,45,49)/t32-,33-,37-/m0/s1.
What are the key properties of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[12-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]dodecyl]pentanamide?
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[12-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]dodecyl]pentanamide has a molecular weight of 707.00 g/mol, XLogP of 7.35, 22 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[12-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]dodecyl]pentanamide is sourced from PubChem (CID 57402941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).