2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoic acid

C19H30N8O7S — CID 22653047

IUPAC2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CC(N)=O)NC(=O)C(N)CC(N)=O)C(=O)O
InChIInChI=1S/C19H30N8O7S/c1-35-3-2-11(19(33)34)25-17(31)12(4-9-7-23-8-24-9)27-18(32)13(6-15(22)29)26-16(30)10(20)5-14(21)28/h7-8,10-13H,2-6,20H2,1H3,(H2,21,28)(H2,22,29)(H,23,24)(H,25,31)(H,26,30)(H,27,32)(H,33,34)
InChIKeyFOILAGIKIJXFOM-UHFFFAOYSA-N
MW514.57 g/mol
LogP-3.68
Rot. Bonds16

About 2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoic acid

2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 22653047) has the molecular formula C19H30N8O7S and a molecular weight of 514.57 g/mol. Its IUPAC name is 2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID22653047
Molecular FormulaC19H30N8O7S
Molecular Weight514.57 g/mol
Exact Mass514.20
IUPAC Name2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CC(N)=O)NC(=O)C(N)CC(N)=O)C(=O)O
InChIInChI=1S/C19H30N8O7S/c1-35-3-2-11(19(33)34)25-17(31)12(4-9-7-23-8-24-9)27-18(32)13(6-15(22)29)26-16(30)10(20)5-14(21)28/h7-8,10-13H,2-6,20H2,1H3,(H2,21,28)(H2,22,29)(H,23,24)(H,25,31)(H,26,30)(H,27,32)(H,33,34)
InChIKeyFOILAGIKIJXFOM-UHFFFAOYSA-N
XLogP-3.68
TPSA265.48 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.57
LogP ≤ 5-3.68
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Analyze 2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
CID 22655515
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 22655662
2-[[4-amino-2-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18311087
5-amino-2-[[4-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
CID 19996768
6-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid
CID 22655521
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
CID 22655520
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid
CID 22655642
2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid
CID 22653040
2-[[2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18255531
(3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 25121423
2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18219015
(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 145454034

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoic acid (CID 22653047) is 2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CC(N)=O)NC(=O)C(N)CC(N)=O)C(=O)O.
What is the InChIKey of 2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is FOILAGIKIJXFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N8O7S/c1-35-3-2-11(19(33)34)25-17(31)12(4-9-7-23-8-24-9)27-18(32)13(6-15(22)29)26-16(30)10(20)5-14(21)28/h7-8,10-13H,2-6,20H2,1H3,(H2,21,28)(H2,22,29)(H,23,24)(H,25,31)(H,26,30)(H,27,32)(H,33,34).
What are the key properties of 2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoic acid?
2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 514.57 g/mol, XLogP of -3.68, 16 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 22653047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).