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

C25H35N5O7 — CID 19944055

IUPAC2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]propanoylamino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C25H35N5O7/c1-4-13(2)21(25(36)37)30-22(33)14(3)28-24(35)19(9-10-20(31)32)29-23(34)17(26)11-15-12-27-18-8-6-5-7-16(15)18/h5-8,12-14,17,19,21,27H,4,9-11,26H2,1-3H3,(H,28,35)(H,29,34)(H,30,33)(H,31,32)(H,36,37)
InChIKeyIPKJCWWDFOUEAK-UHFFFAOYSA-N
MW517.58 g/mol
LogP0.51
Rot. Bonds14

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

2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]propanoylamino]-3-methylpentanoic acid (PubChem CID 19944055) has the molecular formula C25H35N5O7 and a molecular weight of 517.58 g/mol. Its IUPAC name is 2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]propanoylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]propanoylamino]-3-methylpentanoic acid
PubChem CID19944055
Molecular FormulaC25H35N5O7
Molecular Weight517.58 g/mol
Exact Mass517.25
IUPAC Name2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]propanoylamino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C25H35N5O7/c1-4-13(2)21(25(36)37)30-22(33)14(3)28-24(35)19(9-10-20(31)32)29-23(34)17(26)11-15-12-27-18-8-6-5-7-16(15)18/h5-8,12-14,17,19,21,27H,4,9-11,26H2,1-3H3,(H,28,35)(H,29,34)(H,30,33)(H,31,32)(H,36,37)
InChIKeyIPKJCWWDFOUEAK-UHFFFAOYSA-N
XLogP0.51
TPSA203.71 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.58
LogP ≤ 50.51
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid
CID 19944095
4-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid
CID 19942168
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid
CID 18248848
2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 19942321
4-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid
CID 19942169
2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-methylpentanoyl]amino]-3-methylpentanoic acid
CID 19942241
2-[[5-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid
CID 19945770
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-aminopropanoylamino)-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid
CID 18234916
(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-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid
CID 18747441
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid
CID 19948206

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]propanoylamino]-3-methylpentanoic acid?
The IUPAC name of 2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]propanoylamino]-3-methylpentanoic acid (CID 19944055) is 2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]propanoylamino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]propanoylamino]-3-methylpentanoic acid?
The canonical SMILES for 2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]propanoylamino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]propanoylamino]-3-methylpentanoic acid?
The InChIKey is IPKJCWWDFOUEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O7/c1-4-13(2)21(25(36)37)30-22(33)14(3)28-24(35)19(9-10-20(31)32)29-23(34)17(26)11-15-12-27-18-8-6-5-7-16(15)18/h5-8,12-14,17,19,21,27H,4,9-11,26H2,1-3H3,(H,28,35)(H,29,34)(H,30,33)(H,31,32)(H,36,37).
What are the key properties of 2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]propanoylamino]-3-methylpentanoic acid?
2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]propanoylamino]-3-methylpentanoic acid has a molecular weight of 517.58 g/mol, XLogP of 0.51, 14 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]propanoylamino]-3-methylpentanoic acid is sourced from PubChem (CID 19944055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).