5-[[5-amino-1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid

C30H36N6O9 — CID 19952139

IUPAC5-[[5-amino-1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
SMILESNC(=O)CCC(NC(=O)C(CCC(=O)O)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C30H36N6O9/c31-20(13-16-5-7-18(37)8-6-16)27(41)34-23(10-12-26(39)40)28(42)35-22(9-11-25(32)38)29(43)36-24(30(44)45)14-17-15-33-21-4-2-1-3-19(17)21/h1-8,15,20,22-24,33,37H,9-14,31H2,(H2,32,38)(H,34,41)(H,35,42)(H,36,43)(H,39,40)(H,44,45)
InChIKeyWNLOKZRLZAUTKU-UHFFFAOYSA-N
MW624.65 g/mol
LogP-0.34
Rot. Bonds17

About 5-[[5-amino-1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid

5-[[5-amino-1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid (PubChem CID 19952139) has the molecular formula C30H36N6O9 and a molecular weight of 624.65 g/mol. Its IUPAC name is 5-[[5-amino-1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[5-amino-1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
PubChem CID19952139
Molecular FormulaC30H36N6O9
Molecular Weight624.65 g/mol
Exact Mass624.25
IUPAC Name5-[[5-amino-1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
SMILESNC(=O)CCC(NC(=O)C(CCC(=O)O)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C30H36N6O9/c31-20(13-16-5-7-18(37)8-6-16)27(41)34-23(10-12-26(39)40)28(42)35-22(9-11-25(32)38)29(43)36-24(30(44)45)14-17-15-33-21-4-2-1-3-19(17)21/h1-8,15,20,22-24,33,37H,9-14,31H2,(H2,32,38)(H,34,41)(H,35,42)(H,36,43)(H,39,40)(H,44,45)
InChIKeyWNLOKZRLZAUTKU-UHFFFAOYSA-N
XLogP-0.34
TPSA267.03 Ų
H-Bond Donors9
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.65
LogP ≤ 5-0.34
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 108

Analyze 5-[[5-amino-1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[[5-amino-1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,5-dioxopentan-2-yl]amino]-3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid
CID 19951343
5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
CID 18483672
5-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
CID 18232166
2-[[5-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19954115
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid
CID 145458784
2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18479518
2-[[6-amino-2-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19952635
5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
CID 22659374
5-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
CID 19949567
4-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid
CID 19947344
4-amino-5-[[4-carboxy-1-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18264797
5-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
CID 19943612

Frequently Asked Questions

What is the IUPAC name of 5-[[5-amino-1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-[[5-amino-1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid (CID 19952139) is 5-[[5-amino-1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[5-amino-1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[5-amino-1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid is NC(=O)CCC(NC(=O)C(CCC(=O)O)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 5-[[5-amino-1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid?
The InChIKey is WNLOKZRLZAUTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O9/c31-20(13-16-5-7-18(37)8-6-16)27(41)34-23(10-12-26(39)40)28(42)35-22(9-11-25(32)38)29(43)36-24(30(44)45)14-17-15-33-21-4-2-1-3-19(17)21/h1-8,15,20,22-24,33,37H,9-14,31H2,(H2,32,38)(H,34,41)(H,35,42)(H,36,43)(H,39,40)(H,44,45).
What are the key properties of 5-[[5-amino-1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid?
5-[[5-amino-1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid has a molecular weight of 624.65 g/mol, XLogP of -0.34, 17 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-amino-1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 19952139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).