2-benzyl-N-[2-(dimethylamino)ethyl]-N'-[2-[1-(3,3-dimethylbutanoyl)imidazol-4-yl]ethyl]-4-(methylsulfanylcarbothioylsulfanylmethyl)pentanediamide

C30H45N5O3S3 — CID 58445210

IUPAC2-benzyl-N-[2-(dimethylamino)ethyl]-N'-[2-[1-(3,3-dimethylbutanoyl)imidazol-4-yl]ethyl]-4-(methylsulfanylcarbothioylsulfanylmethyl)pentanediamide
SMILESCSC(=S)SCC(CC(Cc1ccccc1)C(=O)NCCN(C)C)C(=O)NCCc1cn(C(=O)CC(C)(C)C)cn1
InChIInChI=1S/C30H45N5O3S3/c1-30(2,3)18-26(36)35-19-25(33-21-35)12-13-31-28(38)24(20-41-29(39)40-6)17-23(16-22-10-8-7-9-11-22)27(37)32-14-15-34(4)5/h7-11,19,21,23-24H,12-18,20H2,1-6H3,(H,31,38)(H,32,37)
InChIKeyLUDLKMDFBDZCRA-UHFFFAOYSA-N
MW619.92 g/mol
LogP4.54
Rot. Bonds15

About 2-benzyl-N-[2-(dimethylamino)ethyl]-N'-[2-[1-(3,3-dimethylbutanoyl)imidazol-4-yl]ethyl]-4-(methylsulfanylcarbothioylsulfanylmethyl)pentanediamide

2-benzyl-N-[2-(dimethylamino)ethyl]-N'-[2-[1-(3,3-dimethylbutanoyl)imidazol-4-yl]ethyl]-4-(methylsulfanylcarbothioylsulfanylmethyl)pentanediamide (PubChem CID 58445210) has the molecular formula C30H45N5O3S3 and a molecular weight of 619.92 g/mol. Its IUPAC name is 2-benzyl-N-[2-(dimethylamino)ethyl]-N'-[2-[1-(3,3-dimethylbutanoyl)imidazol-4-yl]ethyl]-4-(methylsulfanylcarbothioylsulfanylmethyl)pentanediamide.

Molecular Properties

Compound Name2-benzyl-N-[2-(dimethylamino)ethyl]-N'-[2-[1-(3,3-dimethylbutanoyl)imidazol-4-yl]ethyl]-4-(methylsulfanylcarbothioylsulfanylmethyl)pentanediamide
PubChem CID58445210
Molecular FormulaC30H45N5O3S3
Molecular Weight619.92 g/mol
Exact Mass619.27
IUPAC Name2-benzyl-N-[2-(dimethylamino)ethyl]-N'-[2-[1-(3,3-dimethylbutanoyl)imidazol-4-yl]ethyl]-4-(methylsulfanylcarbothioylsulfanylmethyl)pentanediamide
SMILESCSC(=S)SCC(CC(Cc1ccccc1)C(=O)NCCN(C)C)C(=O)NCCc1cn(C(=O)CC(C)(C)C)cn1
InChIInChI=1S/C30H45N5O3S3/c1-30(2,3)18-26(36)35-19-25(33-21-35)12-13-31-28(38)24(20-41-29(39)40-6)17-23(16-22-10-8-7-9-11-22)27(37)32-14-15-34(4)5/h7-11,19,21,23-24H,12-18,20H2,1-6H3,(H,31,38)(H,32,37)
InChIKeyLUDLKMDFBDZCRA-UHFFFAOYSA-N
XLogP4.54
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.92
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-[2-(dimethylamino)ethyl]-N'-[2-[1-(3,3-dimethylbutanoyl)imidazol-4-yl]ethyl]-4-(methylsulfanylcarbothioylsulfanylmethyl)pentanediamide?
The IUPAC name of 2-benzyl-N-[2-(dimethylamino)ethyl]-N'-[2-[1-(3,3-dimethylbutanoyl)imidazol-4-yl]ethyl]-4-(methylsulfanylcarbothioylsulfanylmethyl)pentanediamide (CID 58445210) is 2-benzyl-N-[2-(dimethylamino)ethyl]-N'-[2-[1-(3,3-dimethylbutanoyl)imidazol-4-yl]ethyl]-4-(methylsulfanylcarbothioylsulfanylmethyl)pentanediamide.
What is the SMILES notation for 2-benzyl-N-[2-(dimethylamino)ethyl]-N'-[2-[1-(3,3-dimethylbutanoyl)imidazol-4-yl]ethyl]-4-(methylsulfanylcarbothioylsulfanylmethyl)pentanediamide?
The canonical SMILES for 2-benzyl-N-[2-(dimethylamino)ethyl]-N'-[2-[1-(3,3-dimethylbutanoyl)imidazol-4-yl]ethyl]-4-(methylsulfanylcarbothioylsulfanylmethyl)pentanediamide is CSC(=S)SCC(CC(Cc1ccccc1)C(=O)NCCN(C)C)C(=O)NCCc1cn(C(=O)CC(C)(C)C)cn1.
What is the InChIKey of 2-benzyl-N-[2-(dimethylamino)ethyl]-N'-[2-[1-(3,3-dimethylbutanoyl)imidazol-4-yl]ethyl]-4-(methylsulfanylcarbothioylsulfanylmethyl)pentanediamide?
The InChIKey is LUDLKMDFBDZCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45N5O3S3/c1-30(2,3)18-26(36)35-19-25(33-21-35)12-13-31-28(38)24(20-41-29(39)40-6)17-23(16-22-10-8-7-9-11-22)27(37)32-14-15-34(4)5/h7-11,19,21,23-24H,12-18,20H2,1-6H3,(H,31,38)(H,32,37).
What are the key properties of 2-benzyl-N-[2-(dimethylamino)ethyl]-N'-[2-[1-(3,3-dimethylbutanoyl)imidazol-4-yl]ethyl]-4-(methylsulfanylcarbothioylsulfanylmethyl)pentanediamide?
2-benzyl-N-[2-(dimethylamino)ethyl]-N'-[2-[1-(3,3-dimethylbutanoyl)imidazol-4-yl]ethyl]-4-(methylsulfanylcarbothioylsulfanylmethyl)pentanediamide has a molecular weight of 619.92 g/mol, XLogP of 4.54, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-[2-(dimethylamino)ethyl]-N'-[2-[1-(3,3-dimethylbutanoyl)imidazol-4-yl]ethyl]-4-(methylsulfanylcarbothioylsulfanylmethyl)pentanediamide is sourced from PubChem (CID 58445210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).