5-[[5-[2-carboxy-2-(dimethylamino)ethyl]-3-methylimidazol-4-yl]disulfanyl]-2,5-bis(dimethylamino)-4-(methylideneamino)pent-4-enoic acid

C19H32N6O4S2 — CID 123655492

IUPAC5-[[5-[2-carboxy-2-(dimethylamino)ethyl]-3-methylimidazol-4-yl]disulfanyl]-2,5-bis(dimethylamino)-4-(methylideneamino)pent-4-enoic acid
SMILESC=NC(CC(C(=O)O)N(C)C)=C(SSc1c(CC(C(=O)O)N(C)C)ncn1C)N(C)C
InChIInChI=1S/C19H32N6O4S2/c1-20-12(9-14(18(26)27)22(2)3)16(24(6)7)30-31-17-13(21-11-25(17)8)10-15(19(28)29)23(4)5/h11,14-15H,1,9-10H2,2-8H3,(H,26,27)(H,28,29)
InChIKeyVJWUOOJPUBFBGR-UHFFFAOYSA-N
MW472.64 g/mol
LogP1.55
Rot. Bonds13

About 5-[[5-[2-carboxy-2-(dimethylamino)ethyl]-3-methylimidazol-4-yl]disulfanyl]-2,5-bis(dimethylamino)-4-(methylideneamino)pent-4-enoic acid

5-[[5-[2-carboxy-2-(dimethylamino)ethyl]-3-methylimidazol-4-yl]disulfanyl]-2,5-bis(dimethylamino)-4-(methylideneamino)pent-4-enoic acid (PubChem CID 123655492) has the molecular formula C19H32N6O4S2 and a molecular weight of 472.64 g/mol. Its IUPAC name is 5-[[5-[2-carboxy-2-(dimethylamino)ethyl]-3-methylimidazol-4-yl]disulfanyl]-2,5-bis(dimethylamino)-4-(methylideneamino)pent-4-enoic acid.

Molecular Properties

Compound Name5-[[5-[2-carboxy-2-(dimethylamino)ethyl]-3-methylimidazol-4-yl]disulfanyl]-2,5-bis(dimethylamino)-4-(methylideneamino)pent-4-enoic acid
PubChem CID123655492
Molecular FormulaC19H32N6O4S2
Molecular Weight472.64 g/mol
Exact Mass472.19
IUPAC Name5-[[5-[2-carboxy-2-(dimethylamino)ethyl]-3-methylimidazol-4-yl]disulfanyl]-2,5-bis(dimethylamino)-4-(methylideneamino)pent-4-enoic acid
SMILESC=NC(CC(C(=O)O)N(C)C)=C(SSc1c(CC(C(=O)O)N(C)C)ncn1C)N(C)C
InChIInChI=1S/C19H32N6O4S2/c1-20-12(9-14(18(26)27)22(2)3)16(24(6)7)30-31-17-13(21-11-25(17)8)10-15(19(28)29)23(4)5/h11,14-15H,1,9-10H2,2-8H3,(H,26,27)(H,28,29)
InChIKeyVJWUOOJPUBFBGR-UHFFFAOYSA-N
XLogP1.55
TPSA114.50 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.64
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-[5-[[5-[(2S)-2-carboxy-2-(dimethylazaniumyl)ethyl]-3-methylimidazol-4-yl]disulfanyl]-1-methylimidazol-4-yl]-2-(dimethylazaniumyl)propanoate
CID 144967552
[2-(5-acetylsulfanyl-1-methylimidazol-4-yl)-1-carboxyethyl]-trimethylazanium
CID 123646359
2-amino-3-[2,3-bis[[5-(2-amino-2-carboxyethyl)-3-methylimidazol-4-yl]sulfanyl]-4,5-dihydroxyphenyl]propanoic acid
CID 23425395
2-(dimethylamino)-3-(1,2-dimethylimidazol-4-yl)propanoic acid
CID 118540409
2-(dimethylamino)-3-[4-[[5-[2-(dimethylamino)-3-oxopropyl]-1H-imidazol-4-yl]disulfanyl]-1H-imidazol-5-yl]propanoic acid
CID 144967551
2-[methyl-[(1-methylbenzimidazol-5-yl)methyl]amino]propanoic acid
CID 117041964
(2S)-3-(1-methylimidazol-4-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 23660010
2-(5-chloro-1-methylimidazol-4-yl)-2-(dimethylamino)acetic acid
CID 84740183
3-(1,5-dimethylimidazol-4-yl)propanoic acid
CID 84653027
2-[methyl-(3-methylimidazole-4-carbonyl)amino]butanoic acid
CID 103510505
(3S)-3-(dimethylamino)-4-(1-methylimidazol-4-yl)butan-2-one
CID 58332246
5-bromo-3-methyl-6-(2-methylpropyl)pyrimidin-4-one
CID 165470590

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[2-carboxy-2-(dimethylamino)ethyl]-3-methylimidazol-4-yl]disulfanyl]-2,5-bis(dimethylamino)-4-(methylideneamino)pent-4-enoic acid?
The IUPAC name of 5-[[5-[2-carboxy-2-(dimethylamino)ethyl]-3-methylimidazol-4-yl]disulfanyl]-2,5-bis(dimethylamino)-4-(methylideneamino)pent-4-enoic acid (CID 123655492) is 5-[[5-[2-carboxy-2-(dimethylamino)ethyl]-3-methylimidazol-4-yl]disulfanyl]-2,5-bis(dimethylamino)-4-(methylideneamino)pent-4-enoic acid.
What is the SMILES notation for 5-[[5-[2-carboxy-2-(dimethylamino)ethyl]-3-methylimidazol-4-yl]disulfanyl]-2,5-bis(dimethylamino)-4-(methylideneamino)pent-4-enoic acid?
The canonical SMILES for 5-[[5-[2-carboxy-2-(dimethylamino)ethyl]-3-methylimidazol-4-yl]disulfanyl]-2,5-bis(dimethylamino)-4-(methylideneamino)pent-4-enoic acid is C=NC(CC(C(=O)O)N(C)C)=C(SSc1c(CC(C(=O)O)N(C)C)ncn1C)N(C)C.
What is the InChIKey of 5-[[5-[2-carboxy-2-(dimethylamino)ethyl]-3-methylimidazol-4-yl]disulfanyl]-2,5-bis(dimethylamino)-4-(methylideneamino)pent-4-enoic acid?
The InChIKey is VJWUOOJPUBFBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N6O4S2/c1-20-12(9-14(18(26)27)22(2)3)16(24(6)7)30-31-17-13(21-11-25(17)8)10-15(19(28)29)23(4)5/h11,14-15H,1,9-10H2,2-8H3,(H,26,27)(H,28,29).
What are the key properties of 5-[[5-[2-carboxy-2-(dimethylamino)ethyl]-3-methylimidazol-4-yl]disulfanyl]-2,5-bis(dimethylamino)-4-(methylideneamino)pent-4-enoic acid?
5-[[5-[2-carboxy-2-(dimethylamino)ethyl]-3-methylimidazol-4-yl]disulfanyl]-2,5-bis(dimethylamino)-4-(methylideneamino)pent-4-enoic acid has a molecular weight of 472.64 g/mol, XLogP of 1.55, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[2-carboxy-2-(dimethylamino)ethyl]-3-methylimidazol-4-yl]disulfanyl]-2,5-bis(dimethylamino)-4-(methylideneamino)pent-4-enoic acid is sourced from PubChem (CID 123655492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).