(2R)-4-methyl-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]pentanoic acid

C16H27N3O4S — CID 119364194

IUPAC(2R)-4-methyl-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]pentanoic acid
SMILESCC(C)C[C@@H](NC(=O)CCCCC1SCC2NC(=O)NC21)C(=O)O
InChIInChI=1S/C16H27N3O4S/c1-9(2)7-10(15(21)22)17-13(20)6-4-3-5-12-14-11(8-24-12)18-16(23)19-14/h9-12,14H,3-8H2,1-2H3,(H,17,20)(H,21,22)(H2,18,19,23)/t10-,11?,12?,14?/m1/s1
InChIKeyPNHKMSJDUCWFCB-YAJDGLSUSA-N
MW357.48 g/mol
LogP1.33
Rot. Bonds9

About (2R)-4-methyl-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]pentanoic acid

(2R)-4-methyl-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]pentanoic acid (PubChem CID 119364194) has the molecular formula C16H27N3O4S and a molecular weight of 357.48 g/mol. Its IUPAC name is (2R)-4-methyl-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]pentanoic acid.

Molecular Properties

Compound Name(2R)-4-methyl-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]pentanoic acid
PubChem CID119364194
Molecular FormulaC16H27N3O4S
Molecular Weight357.48 g/mol
Exact Mass357.17
IUPAC Name(2R)-4-methyl-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]pentanoic acid
SMILESCC(C)C[C@@H](NC(=O)CCCCC1SCC2NC(=O)NC21)C(=O)O
InChIInChI=1S/C16H27N3O4S/c1-9(2)7-10(15(21)22)17-13(20)6-4-3-5-12-14-11(8-24-12)18-16(23)19-14/h9-12,14H,3-8H2,1-2H3,(H,17,20)(H,21,22)(H2,18,19,23)/t10-,11?,12?,14?/m1/s1
InChIKeyPNHKMSJDUCWFCB-YAJDGLSUSA-N
XLogP1.33
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 51.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-4-methyl-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]pentanoic acid with MolForge

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Related Compounds

(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-4-sulfanylbutanoic acid
CID 87391042
(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
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
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
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
5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2-amino-4-methylpentanoic acid
CID 141242953
(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-4-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]pentanamide
CID 146014634
(2R,5S)-5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-7-methyl-N-[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]-2-(2-methylpropyl)-4-oxooctanamide
CID 159237343
(2R,5S)-5-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2-(2-methylpropyl)-4-oxooctanamide
CID 159237342
N'-methyl-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanehydrazide
CID 23555860
(3aS,6aR)-4-(6-methyl-5-oxoheptyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 89043710

Frequently Asked Questions

What is the IUPAC name of (2R)-4-methyl-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]pentanoic acid?
The IUPAC name of (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) is (2R)-4-methyl-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]pentanoic acid.
What is the SMILES notation for (2R)-4-methyl-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]pentanoic acid?
The canonical SMILES for (2R)-4-methyl-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]pentanoic acid is CC(C)C[C@@H](NC(=O)CCCCC1SCC2NC(=O)NC21)C(=O)O.
What is the InChIKey of (2R)-4-methyl-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]pentanoic acid?
The InChIKey is PNHKMSJDUCWFCB-YAJDGLSUSA-N. The full InChI is InChI=1S/C16H27N3O4S/c1-9(2)7-10(15(21)22)17-13(20)6-4-3-5-12-14-11(8-24-12)18-16(23)19-14/h9-12,14H,3-8H2,1-2H3,(H,17,20)(H,21,22)(H2,18,19,23)/t10-,11?,12?,14?/m1/s1.
What are the key properties of (2R)-4-methyl-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]pentanoic acid?
(2R)-4-methyl-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]pentanoic acid has a molecular weight of 357.48 g/mol, XLogP of 1.33, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methyl-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]pentanoic acid is sourced from PubChem (CID 119364194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).