(2R)-5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-methyl-N-[(1S)-1-phenylethyl]pentanamide

C19H27N3O2S — CID 11824579

IUPAC(2R)-5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-methyl-N-[(1S)-1-phenylethyl]pentanamide
SMILESC[C@H](CCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)N[C@@H](C)c1ccccc1
InChIInChI=1S/C19H27N3O2S/c1-12(18(23)20-13(2)14-8-4-3-5-9-14)7-6-10-16-17-15(11-25-16)21-19(24)22-17/h3-5,8-9,12-13,15-17H,6-7,10-11H2,1-2H3,(H,20,23)(H2,21,22,24)/t12-,13+,15+,16+,17+/m1/s1
InChIKeyGWFIVKISZQHNLN-ZAZJUGBXSA-N
MW361.51 g/mol
LogP2.84
Rot. Bonds7

About (2R)-5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-methyl-N-[(1S)-1-phenylethyl]pentanamide

(2R)-5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-methyl-N-[(1S)-1-phenylethyl]pentanamide (PubChem CID 11824579) has the molecular formula C19H27N3O2S and a molecular weight of 361.51 g/mol. Its IUPAC name is (2R)-5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-methyl-N-[(1S)-1-phenylethyl]pentanamide.

Molecular Properties

Compound Name(2R)-5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-methyl-N-[(1S)-1-phenylethyl]pentanamide
PubChem CID11824579
Molecular FormulaC19H27N3O2S
Molecular Weight361.51 g/mol
Exact Mass361.18
IUPAC Name(2R)-5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-methyl-N-[(1S)-1-phenylethyl]pentanamide
SMILESC[C@H](CCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)N[C@@H](C)c1ccccc1
InChIInChI=1S/C19H27N3O2S/c1-12(18(23)20-13(2)14-8-4-3-5-9-14)7-6-10-16-17-15(11-25-16)21-19(24)22-17/h3-5,8-9,12-13,15-17H,6-7,10-11H2,1-2H3,(H,20,23)(H2,21,22,24)/t12-,13+,15+,16+,17+/m1/s1
InChIKeyGWFIVKISZQHNLN-ZAZJUGBXSA-N
XLogP2.84
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R)-5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-methyl-N-[(1S)-1-phenylethyl]pentanamide with MolForge

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Related Compounds

(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
(3aS,6aR)-4-(6-methyl-5-oxoheptyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 89043710
(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
(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-amino-5-oxopentanoic acid
CID 90687858
(3aS,4S,6aR)-4-[3-(methylamino)propyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 134502130
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-(iodoamino)-7-oxooctyl]pentanamide
CID 54317806
(2R)-6-[3-[2-[2-[2-[2-[5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 100910537
5-[(3aS,4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(1,3-dihydroxypropan-2-yl)pentanamide
CID 146474503
(2S)-11-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2,6-diamino-7-oxoundecanoic acid
CID 22826394
(3aS,4S,6aR)-4-(5-acridin-10-ium-10-yl-5-oxopentyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 22852053
(2S)-2-methyl-N-[(1S)-1-phenylethyl]butanamide
CID 16753350
4-heptyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 15571824

Frequently Asked Questions

What is the IUPAC name of (2R)-5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-methyl-N-[(1S)-1-phenylethyl]pentanamide?
The IUPAC name of (2R)-5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-methyl-N-[(1S)-1-phenylethyl]pentanamide (CID 11824579) is (2R)-5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-methyl-N-[(1S)-1-phenylethyl]pentanamide.
What is the SMILES notation for (2R)-5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-methyl-N-[(1S)-1-phenylethyl]pentanamide?
The canonical SMILES for (2R)-5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-methyl-N-[(1S)-1-phenylethyl]pentanamide is C[C@H](CCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)N[C@@H](C)c1ccccc1.
What is the InChIKey of (2R)-5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-methyl-N-[(1S)-1-phenylethyl]pentanamide?
The InChIKey is GWFIVKISZQHNLN-ZAZJUGBXSA-N. The full InChI is InChI=1S/C19H27N3O2S/c1-12(18(23)20-13(2)14-8-4-3-5-9-14)7-6-10-16-17-15(11-25-16)21-19(24)22-17/h3-5,8-9,12-13,15-17H,6-7,10-11H2,1-2H3,(H,20,23)(H2,21,22,24)/t12-,13+,15+,16+,17+/m1/s1.
What are the key properties of (2R)-5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-methyl-N-[(1S)-1-phenylethyl]pentanamide?
(2R)-5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-methyl-N-[(1S)-1-phenylethyl]pentanamide has a molecular weight of 361.51 g/mol, XLogP of 2.84, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-methyl-N-[(1S)-1-phenylethyl]pentanamide is sourced from PubChem (CID 11824579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).