5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-[[2-[[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]amino]-2-oxoethyl]carbamothioylamino]phenyl]pentanamide

C27H38N8O5S2 — CID 58734960

IUPAC5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-[[2-[[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]amino]-2-oxoethyl]carbamothioylamino]phenyl]pentanamide
SMILESCC(=O)N1CCN(C(=O)CNC(=O)CNC(=S)Nc2ccc(NC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)cc2)CC1
InChIInChI=1S/C27H38N8O5S2/c1-17(36)34-10-12-35(13-11-34)24(39)15-28-23(38)14-29-27(41)31-19-8-6-18(7-9-19)30-22(37)5-3-2-4-21-25-20(16-42-21)32-26(40)33-25/h6-9,20-21,25H,2-5,10-16H2,1H3,(H,28,38)(H,30,37)(H2,29,31,41)(H2,32,33,40)/t20-,21-,25-/m0/s1
InChIKeyCRQLTSFMXZRQMS-WATLYSKOSA-N
MW618.79 g/mol
LogP0.44
Rot. Bonds11

About 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-[[2-[[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]amino]-2-oxoethyl]carbamothioylamino]phenyl]pentanamide

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-[[2-[[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]amino]-2-oxoethyl]carbamothioylamino]phenyl]pentanamide (PubChem CID 58734960) has the molecular formula C27H38N8O5S2 and a molecular weight of 618.79 g/mol. Its IUPAC name is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-[[2-[[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]amino]-2-oxoethyl]carbamothioylamino]phenyl]pentanamide.

Molecular Properties

Compound Name5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-[[2-[[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]amino]-2-oxoethyl]carbamothioylamino]phenyl]pentanamide
PubChem CID58734960
Molecular FormulaC27H38N8O5S2
Molecular Weight618.79 g/mol
Exact Mass618.24
IUPAC Name5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-[[2-[[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]amino]-2-oxoethyl]carbamothioylamino]phenyl]pentanamide
SMILESCC(=O)N1CCN(C(=O)CNC(=O)CNC(=S)Nc2ccc(NC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)cc2)CC1
InChIInChI=1S/C27H38N8O5S2/c1-17(36)34-10-12-35(13-11-34)24(39)15-28-23(38)14-29-27(41)31-19-8-6-18(7-9-19)30-22(37)5-3-2-4-21-25-20(16-42-21)32-26(40)33-25/h6-9,20-21,25H,2-5,10-16H2,1H3,(H,28,38)(H,30,37)(H2,29,31,41)(H2,32,33,40)/t20-,21-,25-/m0/s1
InChIKeyCRQLTSFMXZRQMS-WATLYSKOSA-N
XLogP0.44
TPSA164.01 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.79
LogP ≤ 50.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-[[2-[[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]amino]-2-oxoethyl]carbamothioylamino]phenyl]pentanamide with MolForge

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Related Compounds

N-[2-[4-[2-[[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]carbamothioylamino]acetyl]-(2,3,5,6-13C4,1,4-15N2)1,4-diazinan-1-yl]-2-oxoethyl]-4-[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoyl(15N)amino]acetyl]amino]acetyl]piperazine-1-carboxamide
CID 58734923
(2S)-N-[(2S)-1-[4-[2-[[4-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]methyl]phenyl]carbamothioylamino]acetyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-methylpentanamide
CID 58734977
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-propan-2-ylphenyl)pentanamide
CID 34362200
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-(1-aminoethyl)phenyl]pentanamide
CID 165340874
4-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoate
CID 171317977
[4-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]arsonous acid
CID 139025555
(4S)-4-[[4-[5-[(3aS,4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]carbamothioylamino]-5-[3-[2-[2-[3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid
CID 142240418
ethyl 4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoate
CID 52905088
5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-(trifluoromethoxy)phenyl]pentanamide
CID 95397007
(2R)-2-[[4-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]methyl]phenyl]carbamothioylamino]-N-[3-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propyl]-3-methylbutanamide
CID 59987285
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-[4-[[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]acetyl]amino]phenyl]propyl]amino]acetic acid
CID 46912289
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-[4-[[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]acetyl]amino]phenyl]propyl]amino]acetic acid;dysprosium
CID 46913769

Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-[[2-[[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]amino]-2-oxoethyl]carbamothioylamino]phenyl]pentanamide?
The IUPAC name of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-[[2-[[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]amino]-2-oxoethyl]carbamothioylamino]phenyl]pentanamide (CID 58734960) is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-[[2-[[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]amino]-2-oxoethyl]carbamothioylamino]phenyl]pentanamide.
What is the SMILES notation for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-[[2-[[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]amino]-2-oxoethyl]carbamothioylamino]phenyl]pentanamide?
The canonical SMILES for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-[[2-[[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]amino]-2-oxoethyl]carbamothioylamino]phenyl]pentanamide is CC(=O)N1CCN(C(=O)CNC(=O)CNC(=S)Nc2ccc(NC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)cc2)CC1.
What is the InChIKey of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-[[2-[[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]amino]-2-oxoethyl]carbamothioylamino]phenyl]pentanamide?
The InChIKey is CRQLTSFMXZRQMS-WATLYSKOSA-N. The full InChI is InChI=1S/C27H38N8O5S2/c1-17(36)34-10-12-35(13-11-34)24(39)15-28-23(38)14-29-27(41)31-19-8-6-18(7-9-19)30-22(37)5-3-2-4-21-25-20(16-42-21)32-26(40)33-25/h6-9,20-21,25H,2-5,10-16H2,1H3,(H,28,38)(H,30,37)(H2,29,31,41)(H2,32,33,40)/t20-,21-,25-/m0/s1.
What are the key properties of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-[[2-[[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]amino]-2-oxoethyl]carbamothioylamino]phenyl]pentanamide?
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-[[2-[[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]amino]-2-oxoethyl]carbamothioylamino]phenyl]pentanamide has a molecular weight of 618.79 g/mol, XLogP of 0.44, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-[[2-[[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]amino]-2-oxoethyl]carbamothioylamino]phenyl]pentanamide is sourced from PubChem (CID 58734960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).