[2-[(2-phenylacetyl)amino]phenyl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate

C24H27N3O4S — CID 154725902

IUPAC[2-[(2-phenylacetyl)amino]phenyl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
SMILESO=C(Cc1ccccc1)Nc1ccccc1OC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIInChI=1S/C24H27N3O4S/c28-21(14-16-8-2-1-3-9-16)25-17-10-4-5-11-19(17)31-22(29)13-7-6-12-20-23-18(15-32-20)26-24(30)27-23/h1-5,8-11,18,20,23H,6-7,12-15H2,(H,25,28)(H2,26,27,30)/t18-,20-,23-/m0/s1
InChIKeyOTEYVUKVTPAVKH-LEDOBFOHSA-N
MW453.56 g/mol
LogP3.50
Rot. Bonds9

About [2-[(2-phenylacetyl)amino]phenyl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate

[2-[(2-phenylacetyl)amino]phenyl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate (PubChem CID 154725902) has the molecular formula C24H27N3O4S and a molecular weight of 453.56 g/mol. Its IUPAC name is [2-[(2-phenylacetyl)amino]phenyl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate.

Molecular Properties

Compound Name[2-[(2-phenylacetyl)amino]phenyl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
PubChem CID154725902
Molecular FormulaC24H27N3O4S
Molecular Weight453.56 g/mol
Exact Mass453.17
IUPAC Name[2-[(2-phenylacetyl)amino]phenyl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
SMILESO=C(Cc1ccccc1)Nc1ccccc1OC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIInChI=1S/C24H27N3O4S/c28-21(14-16-8-2-1-3-9-16)25-17-10-4-5-11-19(17)31-22(29)13-7-6-12-20-23-18(15-32-20)26-24(30)27-23/h1-5,8-11,18,20,23H,6-7,12-15H2,(H,25,28)(H2,26,27,30)/t18-,20-,23-/m0/s1
InChIKeyOTEYVUKVTPAVKH-LEDOBFOHSA-N
XLogP3.50
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 97103871
2-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]butanoylamino]benzoic acid
CID 175907968
(4-hydroxyphenyl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 87282461
[4-(phenylcarbamoyl)phenyl]methyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate
CID 42928921
tritylsulfanyl 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 140802201
5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-fluoro-2-methylphenyl)pentanamide
CID 40873336
(2,5-dihydroxypyrrol-1-yl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 54153931
phosphanyl 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 87266969
N-(dimethoxymethyl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 59742679
4-[5-oxo-6-(4-sulfanylphenyl)hexyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 58572222
methyl 12-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]dodecanoate
CID 10507245
(2S)-3-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxy]phenyl]-2-nitramidopropanoic acid
CID 87275103

Frequently Asked Questions

What is the IUPAC name of [2-[(2-phenylacetyl)amino]phenyl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate?
The IUPAC name of [2-[(2-phenylacetyl)amino]phenyl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate (CID 154725902) is [2-[(2-phenylacetyl)amino]phenyl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate.
What is the SMILES notation for [2-[(2-phenylacetyl)amino]phenyl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate?
The canonical SMILES for [2-[(2-phenylacetyl)amino]phenyl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate is O=C(Cc1ccccc1)Nc1ccccc1OC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.
What is the InChIKey of [2-[(2-phenylacetyl)amino]phenyl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate?
The InChIKey is OTEYVUKVTPAVKH-LEDOBFOHSA-N. The full InChI is InChI=1S/C24H27N3O4S/c28-21(14-16-8-2-1-3-9-16)25-17-10-4-5-11-19(17)31-22(29)13-7-6-12-20-23-18(15-32-20)26-24(30)27-23/h1-5,8-11,18,20,23H,6-7,12-15H2,(H,25,28)(H2,26,27,30)/t18-,20-,23-/m0/s1.
What are the key properties of [2-[(2-phenylacetyl)amino]phenyl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate?
[2-[(2-phenylacetyl)amino]phenyl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate has a molecular weight of 453.56 g/mol, XLogP of 3.50, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-phenylacetyl)amino]phenyl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate is sourced from PubChem (CID 154725902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).