(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

C23H31N6O4S+ — CID 11340731

IUPAC(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
SMILESCC(NC(=O)C(Cc1ccccc1)NC(=O)CCCC[C@@H]1SCC2NC(=O)NC21)/C(O)=C/[N+]#N
InChIInChI=1S/C23H30N6O4S/c1-14(18(30)12-25-24)26-22(32)16(11-15-7-3-2-4-8-15)27-20(31)10-6-5-9-19-21-17(13-34-19)28-23(33)29-21/h2-4,7-8,12,14,16-17,19,21H,5-6,9-11,13H2,1H3,(H4-,26,27,28,29,30,31,32,33)/p+1/b18-12-/t14?,16?,17?,19-,21?/m0/s1
InChIKeyQZMMICCPVJYJJW-KUANIHHGSA-O
MW487.61 g/mol
LogP2.20
Rot. Bonds11

About (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

(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 (PubChem CID 11340731) has the molecular formula C23H31N6O4S+ and a molecular weight of 487.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11340731
Molecular FormulaC23H31N6O4S+
Molecular Weight487.61 g/mol
Exact Mass487.21
IUPAC Name(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
SMILESCC(NC(=O)C(Cc1ccccc1)NC(=O)CCCC[C@@H]1SCC2NC(=O)NC21)/C(O)=C/[N+]#N
InChIInChI=1S/C23H30N6O4S/c1-14(18(30)12-25-24)26-22(32)16(11-15-7-3-2-4-8-15)27-20(31)10-6-5-9-19-21-17(13-34-19)28-23(33)29-21/h2-4,7-8,12,14,16-17,19,21H,5-6,9-11,13H2,1H3,(H4-,26,27,28,29,30,31,32,33)/p+1/b18-12-/t14?,16?,17?,19-,21?/m0/s1
InChIKeyQZMMICCPVJYJJW-KUANIHHGSA-O
XLogP2.20
TPSA147.71 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.61
LogP ≤ 52.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
(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
(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
N-[(2S)-1-[[(2S)-1-[[2-[[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N'-hydroxy-2-(3-phenylpropyl)butanediamide
CID 16737228
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
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
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
N-[(2S)-1-[[(2S,3S)-1-[[2-[[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
CID 11672422

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(NC(=O)C(Cc1ccccc1)NC(=O)CCCC[C@@H]1SCC2NC(=O)NC21)/C(O)=C/[N+]#N.
What is the InChIKey of (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?
The InChIKey is QZMMICCPVJYJJW-KUANIHHGSA-O. The full InChI is InChI=1S/C23H30N6O4S/c1-14(18(30)12-25-24)26-22(32)16(11-15-7-3-2-4-8-15)27-20(31)10-6-5-9-19-21-17(13-34-19)28-23(33)29-21/h2-4,7-8,12,14,16-17,19,21H,5-6,9-11,13H2,1H3,(H4-,26,27,28,29,30,31,32,33)/p+1/b18-12-/t14?,16?,17?,19-,21?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 487.61 g/mol, XLogP of 2.20, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11340731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).