5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(2S)-1-[[(2S)-4-fluoro-3-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide

C23H31FN4O4S — CID 11698630

IUPAC5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(2S)-1-[[(2S)-4-fluoro-3-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide
SMILESC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)CF
InChIInChI=1S/C23H31FN4O4S/c1-14(18(29)12-24)25-22(31)16(11-15-7-3-2-4-8-15)26-20(30)10-6-5-9-19-21-17(13-33-19)27-23(32)28-21/h2-4,7-8,14,16-17,19,21H,5-6,9-13H2,1H3,(H,25,31)(H,26,30)(H2,27,28,32)/t14-,16-,17-,19-,21-/m0/s1
InChIKeyAMUYTXFVLRLIEI-XEIWIBFFSA-N
MW478.59 g/mol
LogP1.48
Rot. Bonds12

About 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(2S)-1-[[(2S)-4-fluoro-3-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(2S)-1-[[(2S)-4-fluoro-3-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide (PubChem CID 11698630) has the molecular formula C23H31FN4O4S and a molecular weight of 478.59 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-[(2S)-1-[[(2S)-4-fluoro-3-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide.

Molecular Properties

Compound Name5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(2S)-1-[[(2S)-4-fluoro-3-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide
PubChem CID11698630
Molecular FormulaC23H31FN4O4S
Molecular Weight478.59 g/mol
Exact Mass478.21
IUPAC Name5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(2S)-1-[[(2S)-4-fluoro-3-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide
SMILESC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)CF
InChIInChI=1S/C23H31FN4O4S/c1-14(18(29)12-24)25-22(31)16(11-15-7-3-2-4-8-15)26-20(30)10-6-5-9-19-21-17(13-33-19)27-23(32)28-21/h2-4,7-8,14,16-17,19,21H,5-6,9-13H2,1H3,(H,25,31)(H,26,30)(H2,27,28,32)/t14-,16-,17-,19-,21-/m0/s1
InChIKeyAMUYTXFVLRLIEI-XEIWIBFFSA-N
XLogP1.48
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 51.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(2S)-1-[[(2S)-4-fluoro-3-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide with MolForge

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Related Compounds

(3S)-3-[[(2S)-2-[[(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-5-fluoro-4-oxopentanoic acid
CID 25108691
(Z)-2-hydroxy-3-[[2-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-phenylpropanoyl]amino]but-1-ene-1-diazonium
CID 11340731
(2R)-2-(3,3-dihydroxyprop-1-en-2-yl)-4-methyl-N-[(2S)-1-oxo-1-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexylamino]-3-phenylpropan-2-yl]pentanamide
CID 59955196
(2R)-4-methyl-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]pentanoic acid
CID 119364194
N-(1-hydroxy-3-oxobutan-2-yl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 58747045
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(1S)-1-(3-chlorophenyl)ethyl]pentanamide
CID 34399985
N-(dimethoxymethyl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 59742679
N-(1-methoxy-3-oxobutan-2-yl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 58747035
2-[[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoic acid
CID 172875458
tert-butyl N-[(2S,3R,5R)-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[5-[6-[6-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]hexanoylamino]hexanoylamino]pentylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
CID 102037503
tert-butyl N-[(2S,3R,5R)-5-benzyl-3-hydroxy-6-[[4-methyl-1-oxo-1-[[1-oxo-1-[5-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]pentylamino]-3-phenylpropan-2-yl]amino]pentan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
CID 10285149
4-benzoyl-N-[(2S,3R,5R)-5-benzyl-3-hydroxy-6-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-1-[5-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]pentylamino]-3-phenylpropan-2-yl]amino]pentan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]benzamide
CID 101248819

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-[(2S)-1-[[(2S)-4-fluoro-3-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]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-[(2S)-1-[[(2S)-4-fluoro-3-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide (CID 11698630) is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(2S)-1-[[(2S)-4-fluoro-3-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]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-[(2S)-1-[[(2S)-4-fluoro-3-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]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-[(2S)-1-[[(2S)-4-fluoro-3-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide is C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)CF.
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-[(2S)-1-[[(2S)-4-fluoro-3-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide?
The InChIKey is AMUYTXFVLRLIEI-XEIWIBFFSA-N. The full InChI is InChI=1S/C23H31FN4O4S/c1-14(18(29)12-24)25-22(31)16(11-15-7-3-2-4-8-15)26-20(30)10-6-5-9-19-21-17(13-33-19)27-23(32)28-21/h2-4,7-8,14,16-17,19,21H,5-6,9-13H2,1H3,(H,25,31)(H,26,30)(H2,27,28,32)/t14-,16-,17-,19-,21-/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-[(2S)-1-[[(2S)-4-fluoro-3-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide?
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(2S)-1-[[(2S)-4-fluoro-3-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide has a molecular weight of 478.59 g/mol, XLogP of 1.48, 12 rotatable bonds, 4 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-[(2S)-1-[[(2S)-4-fluoro-3-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide is sourced from PubChem (CID 11698630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).