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

C26H37N5O8 — CID 18747441

IUPAC2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCC(=O)O)NC(=O)C(N)C(C)O)C(=O)O
InChIInChI=1S/C26H37N5O8/c1-4-13(2)22(26(38)39)31-24(36)19(11-15-12-28-17-8-6-5-7-16(15)17)30-23(35)18(9-10-20(33)34)29-25(37)21(27)14(3)32/h5-8,12-14,18-19,21-22,28,32H,4,9-11,27H2,1-3H3,(H,29,37)(H,30,35)(H,31,36)(H,33,34)(H,38,39)
InChIKeyDUQKEZUMYNENAU-UHFFFAOYSA-N
MW547.61 g/mol
LogP-0.13
Rot. Bonds15

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

2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid (PubChem CID 18747441) has the molecular formula C26H37N5O8 and a molecular weight of 547.61 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid
PubChem CID18747441
Molecular FormulaC26H37N5O8
Molecular Weight547.61 g/mol
Exact Mass547.26
IUPAC Name2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCC(=O)O)NC(=O)C(N)C(C)O)C(=O)O
InChIInChI=1S/C26H37N5O8/c1-4-13(2)22(26(38)39)31-24(36)19(11-15-12-28-17-8-6-5-7-16(15)17)30-23(35)18(9-10-20(33)34)29-25(37)21(27)14(3)32/h5-8,12-14,18-19,21-22,28,32H,4,9-11,27H2,1-3H3,(H,29,37)(H,30,35)(H,31,36)(H,33,34)(H,38,39)
InChIKeyDUQKEZUMYNENAU-UHFFFAOYSA-N
XLogP-0.13
TPSA223.94 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.61
LogP ≤ 5-0.13
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid with MolForge

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Related Compounds

4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid
CID 19940975
2-[[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid
CID 18234916
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid
CID 19941065
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
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-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid
CID 19942001
4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid
CID 18224286
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
CID 22699703
4-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid
CID 18295121
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18749049
2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]propanoylamino]-3-methylpentanoic acid
CID 19944055

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid (CID 18747441) is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCC(=O)O)NC(=O)C(N)C(C)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid?
The InChIKey is DUQKEZUMYNENAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5O8/c1-4-13(2)22(26(38)39)31-24(36)19(11-15-12-28-17-8-6-5-7-16(15)17)30-23(35)18(9-10-20(33)34)29-25(37)21(27)14(3)32/h5-8,12-14,18-19,21-22,28,32H,4,9-11,27H2,1-3H3,(H,29,37)(H,30,35)(H,31,36)(H,33,34)(H,38,39).
What are the key properties of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid?
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid has a molecular weight of 547.61 g/mol, XLogP of -0.13, 15 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 18747441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).