3-amino-4-[[2-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid

C18H28N6O7 — CID 18249485

IUPAC3-amino-4-[[2-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
SMILESCCC(C)C(NC(=O)CNC(=O)C(N)CC(=O)O)C(=O)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C18H28N6O7/c1-3-9(2)15(24-13(25)7-21-16(28)11(19)5-14(26)27)17(29)23-12(18(30)31)4-10-6-20-8-22-10/h6,8-9,11-12,15H,3-5,7,19H2,1-2H3,(H,20,22)(H,21,28)(H,23,29)(H,24,25)(H,26,27)(H,30,31)
InChIKeyADCALMYLLRFWJV-UHFFFAOYSA-N
MW440.46 g/mol
LogP-2.03
Rot. Bonds13

About 3-amino-4-[[2-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid

3-amino-4-[[2-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid (PubChem CID 18249485) has the molecular formula C18H28N6O7 and a molecular weight of 440.46 g/mol. Its IUPAC name is 3-amino-4-[[2-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[[2-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
PubChem CID18249485
Molecular FormulaC18H28N6O7
Molecular Weight440.46 g/mol
Exact Mass440.20
IUPAC Name3-amino-4-[[2-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
SMILESCCC(C)C(NC(=O)CNC(=O)C(N)CC(=O)O)C(=O)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C18H28N6O7/c1-3-9(2)15(24-13(25)7-21-16(28)11(19)5-14(26)27)17(29)23-12(18(30)31)4-10-6-20-8-22-10/h6,8-9,11-12,15H,3-5,7,19H2,1-2H3,(H,20,22)(H,21,28)(H,23,29)(H,24,25)(H,26,27)(H,30,31)
InChIKeyADCALMYLLRFWJV-UHFFFAOYSA-N
XLogP-2.03
TPSA216.60 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.46
LogP ≤ 5-2.03
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 3-amino-4-[[2-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

3-amino-4-[[1-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250425
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18496371
5-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
CID 18495611
(2S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 24946033
2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18222141
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18306017
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid
CID 18495594
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid
CID 18249882
2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid
CID 18221394
(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid
CID 145455869
2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid
CID 18488448
2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid
CID 18488452

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[2-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[[2-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid (CID 18249485) is 3-amino-4-[[2-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[[2-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[[2-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid is CCC(C)C(NC(=O)CNC(=O)C(N)CC(=O)O)C(=O)NC(Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of 3-amino-4-[[2-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?
The InChIKey is ADCALMYLLRFWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O7/c1-3-9(2)15(24-13(25)7-21-16(28)11(19)5-14(26)27)17(29)23-12(18(30)31)4-10-6-20-8-22-10/h6,8-9,11-12,15H,3-5,7,19H2,1-2H3,(H,20,22)(H,21,28)(H,23,29)(H,24,25)(H,26,27)(H,30,31).
What are the key properties of 3-amino-4-[[2-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?
3-amino-4-[[2-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid has a molecular weight of 440.46 g/mol, XLogP of -2.03, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[[2-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18249485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).