2-(dimethylamino)-3-[4-[[5-[2-(dimethylamino)-3-oxopropyl]-1H-imidazol-4-yl]disulfanyl]-1H-imidazol-5-yl]propanoic acid

C16H24N6O3S2 — CID 144967551

IUPAC2-(dimethylamino)-3-[4-[[5-[2-(dimethylamino)-3-oxopropyl]-1H-imidazol-4-yl]disulfanyl]-1H-imidazol-5-yl]propanoic acid
SMILESCN(C)C(C=O)Cc1[nH]cnc1SSc1nc[nH]c1CC(C(=O)O)N(C)C
InChIInChI=1S/C16H24N6O3S2/c1-21(2)10(7-23)5-11-14(19-8-17-11)26-27-15-12(18-9-20-15)6-13(16(24)25)22(3)4/h7-10,13H,5-6H2,1-4H3,(H,17,19)(H,18,20)(H,24,25)
InChIKeyWGKASRQUDGULNI-UHFFFAOYSA-N
MW412.54 g/mol
LogP1.16
Rot. Bonds11

About 2-(dimethylamino)-3-[4-[[5-[2-(dimethylamino)-3-oxopropyl]-1H-imidazol-4-yl]disulfanyl]-1H-imidazol-5-yl]propanoic acid

2-(dimethylamino)-3-[4-[[5-[2-(dimethylamino)-3-oxopropyl]-1H-imidazol-4-yl]disulfanyl]-1H-imidazol-5-yl]propanoic acid (PubChem CID 144967551) has the molecular formula C16H24N6O3S2 and a molecular weight of 412.54 g/mol. Its IUPAC name is 2-(dimethylamino)-3-[4-[[5-[2-(dimethylamino)-3-oxopropyl]-1H-imidazol-4-yl]disulfanyl]-1H-imidazol-5-yl]propanoic acid.

Molecular Properties

Compound Name2-(dimethylamino)-3-[4-[[5-[2-(dimethylamino)-3-oxopropyl]-1H-imidazol-4-yl]disulfanyl]-1H-imidazol-5-yl]propanoic acid
PubChem CID144967551
Molecular FormulaC16H24N6O3S2
Molecular Weight412.54 g/mol
Exact Mass412.14
IUPAC Name2-(dimethylamino)-3-[4-[[5-[2-(dimethylamino)-3-oxopropyl]-1H-imidazol-4-yl]disulfanyl]-1H-imidazol-5-yl]propanoic acid
SMILESCN(C)C(C=O)Cc1[nH]cnc1SSc1nc[nH]c1CC(C(=O)O)N(C)C
InChIInChI=1S/C16H24N6O3S2/c1-21(2)10(7-23)5-11-14(19-8-17-11)26-27-15-12(18-9-20-15)6-13(16(24)25)22(3)4/h7-10,13H,5-6H2,1-4H3,(H,17,19)(H,18,20)(H,24,25)
InChIKeyWGKASRQUDGULNI-UHFFFAOYSA-N
XLogP1.16
TPSA118.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-[4-[[5-[(2S)-2-carboxy-2-(methylamino)ethyl]-1H-imidazol-4-yl]disulfanyl]-1H-imidazol-5-yl]-2-(methylamino)propanoic acid
CID 118554048
2-acetamido-3-(4-acetylsulfanyl-1H-imidazol-5-yl)propanoic acid
CID 123268330
2-(dimethylamino)-3-phenylpropanal
CID 19361863
3-(4-acetylsulfanyl-1H-imidazol-5-yl)-2-(pentanoylamino)propanoic acid
CID 118540857
(2S)-2-amino-3-(4-benzoylsulfanyl-1H-imidazol-5-yl)propanoic acid
CID 118540449
2-amino-3-(4-benzoylsulfanyl-1H-imidazol-5-yl)propanoic acid
CID 123765100
5-(dimethylamino)-2-methyl-6-oxohexanoic acid
CID 126567384
2-(dimethylamino)-3-(4-hydroxyphenyl)propanal
CID 177035861
(2S)-3-(4-acetylsulfanyl-1H-imidazol-5-yl)-2-(trimethylazaniumyl)propanoate;(2S)-3-[4-[[5-[(2S)-2-carboxylato-2-(trimethylazaniumyl)ethyl]-1H-imidazol-4-yl]disulfanyl]-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate;(2S)-3-(4-sulfanyl-1H-imidazol-5-yl)-2-(trimethylazaniumyl)propanoate;hydrate
CID 159298584
5-[[5-[2-carboxy-2-(dimethylamino)ethyl]-3-methylimidazol-4-yl]disulfanyl]-2,5-bis(dimethylamino)-4-(methylideneamino)pent-4-enoic acid
CID 123655492
2-(dimethylamino)-3-(3-methylphenyl)propanoic acid
CID 59981449
2-acetamido-5-[[5-(2,3-dimethylbutyl)-1H-imidazol-4-yl]disulfanyl]-4,5-bis(methylimino)pentanoic acid
CID 123149993

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-3-[4-[[5-[2-(dimethylamino)-3-oxopropyl]-1H-imidazol-4-yl]disulfanyl]-1H-imidazol-5-yl]propanoic acid?
The IUPAC name of 2-(dimethylamino)-3-[4-[[5-[2-(dimethylamino)-3-oxopropyl]-1H-imidazol-4-yl]disulfanyl]-1H-imidazol-5-yl]propanoic acid (CID 144967551) is 2-(dimethylamino)-3-[4-[[5-[2-(dimethylamino)-3-oxopropyl]-1H-imidazol-4-yl]disulfanyl]-1H-imidazol-5-yl]propanoic acid.
What is the SMILES notation for 2-(dimethylamino)-3-[4-[[5-[2-(dimethylamino)-3-oxopropyl]-1H-imidazol-4-yl]disulfanyl]-1H-imidazol-5-yl]propanoic acid?
The canonical SMILES for 2-(dimethylamino)-3-[4-[[5-[2-(dimethylamino)-3-oxopropyl]-1H-imidazol-4-yl]disulfanyl]-1H-imidazol-5-yl]propanoic acid is CN(C)C(C=O)Cc1[nH]cnc1SSc1nc[nH]c1CC(C(=O)O)N(C)C.
What is the InChIKey of 2-(dimethylamino)-3-[4-[[5-[2-(dimethylamino)-3-oxopropyl]-1H-imidazol-4-yl]disulfanyl]-1H-imidazol-5-yl]propanoic acid?
The InChIKey is WGKASRQUDGULNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6O3S2/c1-21(2)10(7-23)5-11-14(19-8-17-11)26-27-15-12(18-9-20-15)6-13(16(24)25)22(3)4/h7-10,13H,5-6H2,1-4H3,(H,17,19)(H,18,20)(H,24,25).
What are the key properties of 2-(dimethylamino)-3-[4-[[5-[2-(dimethylamino)-3-oxopropyl]-1H-imidazol-4-yl]disulfanyl]-1H-imidazol-5-yl]propanoic acid?
2-(dimethylamino)-3-[4-[[5-[2-(dimethylamino)-3-oxopropyl]-1H-imidazol-4-yl]disulfanyl]-1H-imidazol-5-yl]propanoic acid has a molecular weight of 412.54 g/mol, XLogP of 1.16, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-3-[4-[[5-[2-(dimethylamino)-3-oxopropyl]-1H-imidazol-4-yl]disulfanyl]-1H-imidazol-5-yl]propanoic acid is sourced from PubChem (CID 144967551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).