(2S)-3-[5-[[5-[(2S)-2-carboxy-2-(dimethylazaniumyl)ethyl]-3-methylimidazol-4-yl]disulfanyl]-1-methylimidazol-4-yl]-2-(dimethylazaniumyl)propanoate

C18H29N6O4S2+ — CID 144967552

IUPAC(2S)-3-[5-[[5-[(2S)-2-carboxy-2-(dimethylazaniumyl)ethyl]-3-methylimidazol-4-yl]disulfanyl]-1-methylimidazol-4-yl]-2-(dimethylazaniumyl)propanoate
SMILESCn1cnc(C[C@@H](C(=O)[O-])[NH+](C)C)c1SSc1c(C[C@@H](C(=O)O)[NH+](C)C)ncn1C
InChIInChI=1S/C18H28N6O4S2/c1-21(2)13(17(25)26)7-11-15(23(5)9-19-11)29-30-16-12(20-10-24(16)6)8-14(18(27)28)22(3)4/h9-10,13-14H,7-8H2,1-6H3,(H,25,26)(H,27,28)/p+1/t13-,14-/m0/s1
InChIKeyIOHRXRKXIPVTIL-KBPBESRZSA-O
MW457.60 g/mol
LogP-3.10
Rot. Bonds11

About (2S)-3-[5-[[5-[(2S)-2-carboxy-2-(dimethylazaniumyl)ethyl]-3-methylimidazol-4-yl]disulfanyl]-1-methylimidazol-4-yl]-2-(dimethylazaniumyl)propanoate

(2S)-3-[5-[[5-[(2S)-2-carboxy-2-(dimethylazaniumyl)ethyl]-3-methylimidazol-4-yl]disulfanyl]-1-methylimidazol-4-yl]-2-(dimethylazaniumyl)propanoate (PubChem CID 144967552) has the molecular formula C18H29N6O4S2+ and a molecular weight of 457.60 g/mol. Its IUPAC name is (2S)-3-[5-[[5-[(2S)-2-carboxy-2-(dimethylazaniumyl)ethyl]-3-methylimidazol-4-yl]disulfanyl]-1-methylimidazol-4-yl]-2-(dimethylazaniumyl)propanoate.

Molecular Properties

Compound Name(2S)-3-[5-[[5-[(2S)-2-carboxy-2-(dimethylazaniumyl)ethyl]-3-methylimidazol-4-yl]disulfanyl]-1-methylimidazol-4-yl]-2-(dimethylazaniumyl)propanoate
PubChem CID144967552
Molecular FormulaC18H29N6O4S2+
Molecular Weight457.60 g/mol
Exact Mass457.17
IUPAC Name(2S)-3-[5-[[5-[(2S)-2-carboxy-2-(dimethylazaniumyl)ethyl]-3-methylimidazol-4-yl]disulfanyl]-1-methylimidazol-4-yl]-2-(dimethylazaniumyl)propanoate
SMILESCn1cnc(C[C@@H](C(=O)[O-])[NH+](C)C)c1SSc1c(C[C@@H](C(=O)O)[NH+](C)C)ncn1C
InChIInChI=1S/C18H28N6O4S2/c1-21(2)13(17(25)26)7-11-15(23(5)9-19-11)29-30-16-12(20-10-24(16)6)8-14(18(27)28)22(3)4/h9-10,13-14H,7-8H2,1-6H3,(H,25,26)(H,27,28)/p+1/t13-,14-/m0/s1
InChIKeyIOHRXRKXIPVTIL-KBPBESRZSA-O
XLogP-3.10
TPSA121.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 5-3.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S)-3-[5-[[5-[(2S)-2-carboxy-2-(dimethylazaniumyl)ethyl]-3-methylimidazol-4-yl]disulfanyl]-1-methylimidazol-4-yl]-2-(dimethylazaniumyl)propanoate with MolForge

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Related Compounds

[2-(5-acetylsulfanyl-1-methylimidazol-4-yl)-1-carboxyethyl]-trimethylazanium
CID 123646359
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-amino-3-[2,3-bis[[5-(2-amino-2-carboxyethyl)-3-methylimidazol-4-yl]sulfanyl]-4,5-dihydroxyphenyl]propanoic acid
CID 23425395
3-(1,5-dimethylimidazol-4-yl)propanoic acid
CID 84653027
2-methyl-3-(3-methyl-5-nitroimidazol-4-yl)propanoic acid
CID 83885997
5-(2-ethoxy-2-oxoethyl)sulfanyl-N-hydroxy-1-methylimidazol-4-amine oxide
CID 21139649
5-bromo-3-methyl-6-(2-methylpropyl)pyrimidin-4-one
CID 165470590
2-(5-bromo-3-methylimidazol-4-yl)-2-(diethylamino)acetic acid
CID 84743747
2-hydroxybutanedioic acid;1,3,7-trimethylpurine-2,6-dione
CID 66888672
2-(5-chloro-1-methylimidazol-4-yl)-2-(dimethylamino)acetic acid
CID 84740183
methyl 3-(5-bromo-3-methylimidazol-4-yl)sulfanylpropanoate
CID 155933531
5-(diethoxymethyl)-3-methylimidazole-4-carboxylic acid
CID 68761653

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[5-[[5-[(2S)-2-carboxy-2-(dimethylazaniumyl)ethyl]-3-methylimidazol-4-yl]disulfanyl]-1-methylimidazol-4-yl]-2-(dimethylazaniumyl)propanoate?
The IUPAC name of (2S)-3-[5-[[5-[(2S)-2-carboxy-2-(dimethylazaniumyl)ethyl]-3-methylimidazol-4-yl]disulfanyl]-1-methylimidazol-4-yl]-2-(dimethylazaniumyl)propanoate (CID 144967552) is (2S)-3-[5-[[5-[(2S)-2-carboxy-2-(dimethylazaniumyl)ethyl]-3-methylimidazol-4-yl]disulfanyl]-1-methylimidazol-4-yl]-2-(dimethylazaniumyl)propanoate.
What is the SMILES notation for (2S)-3-[5-[[5-[(2S)-2-carboxy-2-(dimethylazaniumyl)ethyl]-3-methylimidazol-4-yl]disulfanyl]-1-methylimidazol-4-yl]-2-(dimethylazaniumyl)propanoate?
The canonical SMILES for (2S)-3-[5-[[5-[(2S)-2-carboxy-2-(dimethylazaniumyl)ethyl]-3-methylimidazol-4-yl]disulfanyl]-1-methylimidazol-4-yl]-2-(dimethylazaniumyl)propanoate is Cn1cnc(C[C@@H](C(=O)[O-])[NH+](C)C)c1SSc1c(C[C@@H](C(=O)O)[NH+](C)C)ncn1C.
What is the InChIKey of (2S)-3-[5-[[5-[(2S)-2-carboxy-2-(dimethylazaniumyl)ethyl]-3-methylimidazol-4-yl]disulfanyl]-1-methylimidazol-4-yl]-2-(dimethylazaniumyl)propanoate?
The InChIKey is IOHRXRKXIPVTIL-KBPBESRZSA-O. The full InChI is InChI=1S/C18H28N6O4S2/c1-21(2)13(17(25)26)7-11-15(23(5)9-19-11)29-30-16-12(20-10-24(16)6)8-14(18(27)28)22(3)4/h9-10,13-14H,7-8H2,1-6H3,(H,25,26)(H,27,28)/p+1/t13-,14-/m0/s1.
What are the key properties of (2S)-3-[5-[[5-[(2S)-2-carboxy-2-(dimethylazaniumyl)ethyl]-3-methylimidazol-4-yl]disulfanyl]-1-methylimidazol-4-yl]-2-(dimethylazaniumyl)propanoate?
(2S)-3-[5-[[5-[(2S)-2-carboxy-2-(dimethylazaniumyl)ethyl]-3-methylimidazol-4-yl]disulfanyl]-1-methylimidazol-4-yl]-2-(dimethylazaniumyl)propanoate has a molecular weight of 457.60 g/mol, XLogP of -3.10, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[5-[[5-[(2S)-2-carboxy-2-(dimethylazaniumyl)ethyl]-3-methylimidazol-4-yl]disulfanyl]-1-methylimidazol-4-yl]-2-(dimethylazaniumyl)propanoate is sourced from PubChem (CID 144967552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).