2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid

C24H34N6O6 — CID 22652425

IUPAC2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(C)NC(=O)C(N)CC(N)=O)C(=O)O
InChIInChI=1S/C24H34N6O6/c1-4-12(2)20(24(35)36)30-23(34)18(9-14-11-27-17-8-6-5-7-15(14)17)29-21(32)13(3)28-22(33)16(25)10-19(26)31/h5-8,11-13,16,18,20,27H,4,9-10,25H2,1-3H3,(H2,26,31)(H,28,33)(H,29,32)(H,30,34)(H,35,36)
InChIKeyXAWWNCPOLFEIBC-UHFFFAOYSA-N
MW502.57 g/mol
LogP-0.48
Rot. Bonds13

About 2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid

2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid (PubChem CID 22652425) has the molecular formula C24H34N6O6 and a molecular weight of 502.57 g/mol. Its IUPAC name is 2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid
PubChem CID22652425
Molecular FormulaC24H34N6O6
Molecular Weight502.57 g/mol
Exact Mass502.25
IUPAC Name2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(C)NC(=O)C(N)CC(N)=O)C(=O)O
InChIInChI=1S/C24H34N6O6/c1-4-12(2)20(24(35)36)30-23(34)18(9-14-11-27-17-8-6-5-7-15(14)17)29-21(32)13(3)28-22(33)16(25)10-19(26)31/h5-8,11-13,16,18,20,27H,4,9-10,25H2,1-3H3,(H2,26,31)(H,28,33)(H,29,32)(H,30,34)(H,35,36)
InChIKeyXAWWNCPOLFEIBC-UHFFFAOYSA-N
XLogP-0.48
TPSA209.50 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.57
LogP ≤ 5-0.48
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-[2-[(2-amino-3-carboxypropanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid
CID 18246854
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid
CID 22659067
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]propanoic acid
CID 22659038
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid
CID 22657612
4-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid
CID 22656012
(2S)-2-[[(2S,3S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 145454160
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid
CID 22657214
4-amino-2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-4-oxobutanoic acid
CID 22658860
(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid
CID 145458513
2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 19942321
2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid
CID 18745445
2-[[2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid
CID 18746244

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid (CID 22652425) is 2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(C)NC(=O)C(N)CC(N)=O)C(=O)O.
What is the InChIKey of 2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid?
The InChIKey is XAWWNCPOLFEIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O6/c1-4-12(2)20(24(35)36)30-23(34)18(9-14-11-27-17-8-6-5-7-15(14)17)29-21(32)13(3)28-22(33)16(25)10-19(26)31/h5-8,11-13,16,18,20,27H,4,9-10,25H2,1-3H3,(H2,26,31)(H,28,33)(H,29,32)(H,30,34)(H,35,36).
What are the key properties of 2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid?
2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid has a molecular weight of 502.57 g/mol, XLogP of -0.48, 13 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 22652425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).