3-amino-4-[[1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

C30H37N5O8 — CID 18250474

IUPAC3-amino-4-[[1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
SMILESCCC(C)C(NC(=O)C(N)CC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C30H37N5O8/c1-3-16(2)26(35-27(39)21(31)14-25(37)38)29(41)33-23(12-17-8-10-19(36)11-9-17)28(40)34-24(30(42)43)13-18-15-32-22-7-5-4-6-20(18)22/h4-11,15-16,21,23-24,26,32,36H,3,12-14,31H2,1-2H3,(H,33,41)(H,34,40)(H,35,39)(H,37,38)(H,42,43)
InChIKeyHYWZSUJAWTXTRV-UHFFFAOYSA-N
MW595.65 g/mol
LogP1.05
Rot. Bonds15

About 3-amino-4-[[1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

3-amino-4-[[1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 18250474) has the molecular formula C30H37N5O8 and a molecular weight of 595.65 g/mol. Its IUPAC name is 3-amino-4-[[1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[[1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
PubChem CID18250474
Molecular FormulaC30H37N5O8
Molecular Weight595.65 g/mol
Exact Mass595.26
IUPAC Name3-amino-4-[[1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
SMILESCCC(C)C(NC(=O)C(N)CC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C30H37N5O8/c1-3-16(2)26(35-27(39)21(31)14-25(37)38)29(41)33-23(12-17-8-10-19(36)11-9-17)28(40)34-24(30(42)43)13-18-15-32-22-7-5-4-6-20(18)22/h4-11,15-16,21,23-24,26,32,36H,3,12-14,31H2,1-2H3,(H,33,41)(H,34,40)(H,35,39)(H,37,38)(H,42,43)
InChIKeyHYWZSUJAWTXTRV-UHFFFAOYSA-N
XLogP1.05
TPSA223.94 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.65
LogP ≤ 51.05
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

Analyze 3-amino-4-[[1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-amino-4-[[1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18251887
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 19946018
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19953939
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid
CID 19946003
4-amino-5-[[1-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18266383
3-amino-4-[[1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250294
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 19946235
3-amino-4-[[3-carboxy-1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18247899
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 19941054
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 19949819
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 19946038
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoic acid
CID 19949190

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[[1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (CID 18250474) is 3-amino-4-[[1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[[1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[[1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is CCC(C)C(NC(=O)C(N)CC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 3-amino-4-[[1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is HYWZSUJAWTXTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O8/c1-3-16(2)26(35-27(39)21(31)14-25(37)38)29(41)33-23(12-17-8-10-19(36)11-9-17)28(40)34-24(30(42)43)13-18-15-32-22-7-5-4-6-20(18)22/h4-11,15-16,21,23-24,26,32,36H,3,12-14,31H2,1-2H3,(H,33,41)(H,34,40)(H,35,39)(H,37,38)(H,42,43).
What are the key properties of 3-amino-4-[[1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
3-amino-4-[[1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 595.65 g/mol, XLogP of 1.05, 15 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[[1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18250474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).