N-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-2-methyl-2-(2-oxoethyl)pent-4-enamide

C21H34N4O4S — CID 134501792

IUPACN-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-2-methyl-2-(2-oxoethyl)pent-4-enamide
SMILESC=CCC(C)(CC=O)C(=O)NCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIInChI=1S/C21H34N4O4S/c1-3-9-21(2,10-13-26)19(28)23-12-6-11-22-17(27)8-5-4-7-16-18-15(14-30-16)24-20(29)25-18/h3,13,15-16,18H,1,4-12,14H2,2H3,(H,22,27)(H,23,28)(H2,24,25,29)/t15-,16-,18-,21?/m0/s1
InChIKeyQRADRMQCCGIXQI-SOTOXROOSA-N
MW438.59 g/mol
LogP1.51
Rot. Bonds14

About N-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-2-methyl-2-(2-oxoethyl)pent-4-enamide

N-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-2-methyl-2-(2-oxoethyl)pent-4-enamide (PubChem CID 134501792) has the molecular formula C21H34N4O4S and a molecular weight of 438.59 g/mol. Its IUPAC name is N-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-2-methyl-2-(2-oxoethyl)pent-4-enamide.

Molecular Properties

Compound NameN-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-2-methyl-2-(2-oxoethyl)pent-4-enamide
PubChem CID134501792
Molecular FormulaC21H34N4O4S
Molecular Weight438.59 g/mol
Exact Mass438.23
IUPAC NameN-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-2-methyl-2-(2-oxoethyl)pent-4-enamide
SMILESC=CCC(C)(CC=O)C(=O)NCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIInChI=1S/C21H34N4O4S/c1-3-9-21(2,10-13-26)19(28)23-12-6-11-22-17(27)8-5-4-7-16-18-15(14-30-16)24-20(29)25-18/h3,13,15-16,18H,1,4-12,14H2,2H3,(H,22,27)(H,23,28)(H2,24,25,29)/t15-,16-,18-,21?/m0/s1
InChIKeyQRADRMQCCGIXQI-SOTOXROOSA-N
XLogP1.51
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.59
LogP ≤ 51.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-2-methyl-2-(2-oxoethyl)pent-4-enamide with MolForge

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Related Compounds

N-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-3,4-dihydroxy-1-methylcyclopentane-1-carboxamide;N-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-2-methyl-4-oxo-2-(2-oxoethyl)butanamide
CID 162245047
5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(6-oxohexyl)pentanamide
CID 89011175
tert-butyl N-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyl]carbamate
CID 45038395
N-butyl-6-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanamide
CID 177242331
N-(3-hydrazinylpropyl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 123461079
5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[6-(prop-2-enoylamino)hexyl]pentanamide
CID 178169159
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-hexylpentanamide
CID 10520289
N-octyl-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 85258617
5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[3-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]propyl]pentanamide
CID 21029191
tert-butyl N-[5-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]pentyl]carbamate
CID 73196449
tert-butyl N-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexyl]carbamate
CID 11004741
N-(3-methoxypropyl)-5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide
CID 144813621

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-2-methyl-2-(2-oxoethyl)pent-4-enamide?
The IUPAC name of N-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-2-methyl-2-(2-oxoethyl)pent-4-enamide (CID 134501792) is N-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-2-methyl-2-(2-oxoethyl)pent-4-enamide.
What is the SMILES notation for N-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-2-methyl-2-(2-oxoethyl)pent-4-enamide?
The canonical SMILES for N-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-2-methyl-2-(2-oxoethyl)pent-4-enamide is C=CCC(C)(CC=O)C(=O)NCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.
What is the InChIKey of N-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-2-methyl-2-(2-oxoethyl)pent-4-enamide?
The InChIKey is QRADRMQCCGIXQI-SOTOXROOSA-N. The full InChI is InChI=1S/C21H34N4O4S/c1-3-9-21(2,10-13-26)19(28)23-12-6-11-22-17(27)8-5-4-7-16-18-15(14-30-16)24-20(29)25-18/h3,13,15-16,18H,1,4-12,14H2,2H3,(H,22,27)(H,23,28)(H2,24,25,29)/t15-,16-,18-,21?/m0/s1.
What are the key properties of N-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-2-methyl-2-(2-oxoethyl)pent-4-enamide?
N-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-2-methyl-2-(2-oxoethyl)pent-4-enamide has a molecular weight of 438.59 g/mol, XLogP of 1.51, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-2-methyl-2-(2-oxoethyl)pent-4-enamide is sourced from PubChem (CID 134501792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).