5-[(3aR,6aS)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-N-[(5S)-5-(methylamino)-6-oxoheptyl]pentanamide

C19H34N4O3S — CID 163721118

IUPAC5-[(3aR,6aS)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-N-[(5S)-5-(methylamino)-6-oxoheptyl]pentanamide
SMILESCN[C@@H](CCCCNC(=O)CCCCC1SC[C@H]2NC(=O)N[C@@]12C)C(C)=O
InChIInChI=1S/C19H34N4O3S/c1-13(24)14(20-3)8-6-7-11-21-17(25)10-5-4-9-16-19(2)15(12-27-16)22-18(26)23-19/h14-16,20H,4-12H2,1-3H3,(H,21,25)(H2,22,23,26)/t14-,15+,16?,19+/m0/s1
InChIKeyKRRKLXUYZVAQFV-ZUHAFGJZSA-N
MW398.57 g/mol
LogP1.57
Rot. Bonds12

About 5-[(3aR,6aS)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-N-[(5S)-5-(methylamino)-6-oxoheptyl]pentanamide

5-[(3aR,6aS)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-N-[(5S)-5-(methylamino)-6-oxoheptyl]pentanamide (PubChem CID 163721118) has the molecular formula C19H34N4O3S and a molecular weight of 398.57 g/mol. Its IUPAC name is 5-[(3aR,6aS)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-N-[(5S)-5-(methylamino)-6-oxoheptyl]pentanamide.

Molecular Properties

Compound Name5-[(3aR,6aS)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-N-[(5S)-5-(methylamino)-6-oxoheptyl]pentanamide
PubChem CID163721118
Molecular FormulaC19H34N4O3S
Molecular Weight398.57 g/mol
Exact Mass398.24
IUPAC Name5-[(3aR,6aS)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-N-[(5S)-5-(methylamino)-6-oxoheptyl]pentanamide
SMILESCN[C@@H](CCCCNC(=O)CCCCC1SC[C@H]2NC(=O)N[C@@]12C)C(C)=O
InChIInChI=1S/C19H34N4O3S/c1-13(24)14(20-3)8-6-7-11-21-17(25)10-5-4-9-16-19(2)15(12-27-16)22-18(26)23-19/h14-16,20H,4-12H2,1-3H3,(H,21,25)(H2,22,23,26)/t14-,15+,16?,19+/m0/s1
InChIKeyKRRKLXUYZVAQFV-ZUHAFGJZSA-N
XLogP1.57
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.57
LogP ≤ 51.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(3aS,4S,6aR)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid
CID 147769735
[(3aR,6aR)-4-[5-[(5-amino-5-carboxypentyl)amino]-5-oxopentyl]-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-3a-yl]-methylidyneazanium
CID 163926501
(3aS,4S,6aR)-3a-methyl-4-pentyl-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one
CID 163943587
[(3aR,6aR)-4-[5-(5-aminopentylamino)-5-oxopentyl]-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-3a-yl]-methylidyneazanium
CID 163507593
N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-5-[2-(dipropylamino)ethylamino]hex-5-enamide
CID 135251542
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-(iodoamino)-7-oxooctyl]pentanamide
CID 54317806
6-[5-[(3aS)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]hexanamide
CID 149094477
N-[(5R)-5-(methylamino)-6-oxoheptyl]propanamide
CID 170089451
methyl 6-[[2-[6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-6-(methylamino)hexanoyl]amino]hexanoate
CID 58697300
(2R)-N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-2-(methylamino)-4-oxopentanamide
CID 59987974
3-(2,5-dioxopyrrol-1-yl)-N-[(5S)-5-(methylamino)-6-oxoheptyl]propanamide
CID 58587501
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

Frequently Asked Questions

What is the IUPAC name of 5-[(3aR,6aS)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-N-[(5S)-5-(methylamino)-6-oxoheptyl]pentanamide?
The IUPAC name of 5-[(3aR,6aS)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-N-[(5S)-5-(methylamino)-6-oxoheptyl]pentanamide (CID 163721118) is 5-[(3aR,6aS)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-N-[(5S)-5-(methylamino)-6-oxoheptyl]pentanamide.
What is the SMILES notation for 5-[(3aR,6aS)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-N-[(5S)-5-(methylamino)-6-oxoheptyl]pentanamide?
The canonical SMILES for 5-[(3aR,6aS)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-N-[(5S)-5-(methylamino)-6-oxoheptyl]pentanamide is CN[C@@H](CCCCNC(=O)CCCCC1SC[C@H]2NC(=O)N[C@@]12C)C(C)=O.
What is the InChIKey of 5-[(3aR,6aS)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-N-[(5S)-5-(methylamino)-6-oxoheptyl]pentanamide?
The InChIKey is KRRKLXUYZVAQFV-ZUHAFGJZSA-N. The full InChI is InChI=1S/C19H34N4O3S/c1-13(24)14(20-3)8-6-7-11-21-17(25)10-5-4-9-16-19(2)15(12-27-16)22-18(26)23-19/h14-16,20H,4-12H2,1-3H3,(H,21,25)(H2,22,23,26)/t14-,15+,16?,19+/m0/s1.
What are the key properties of 5-[(3aR,6aS)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-N-[(5S)-5-(methylamino)-6-oxoheptyl]pentanamide?
5-[(3aR,6aS)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-N-[(5S)-5-(methylamino)-6-oxoheptyl]pentanamide has a molecular weight of 398.57 g/mol, XLogP of 1.57, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aR,6aS)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-N-[(5S)-5-(methylamino)-6-oxoheptyl]pentanamide is sourced from PubChem (CID 163721118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).