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

C29H34N6O9 — CID 19951343

IUPAC4-[[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
SMILESNC(=O)CCC(NC(=O)C(CC(=O)O)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C29H34N6O9/c30-19(11-15-5-7-17(36)8-6-15)26(40)34-22(13-25(38)39)28(42)33-21(9-10-24(31)37)27(41)35-23(29(43)44)12-16-14-32-20-4-2-1-3-18(16)20/h1-8,14,19,21-23,32,36H,9-13,30H2,(H2,31,37)(H,33,42)(H,34,40)(H,35,41)(H,38,39)(H,43,44)
InChIKeyGYNOPWIKBAYUJB-UHFFFAOYSA-N
MW610.62 g/mol
LogP-0.73
Rot. Bonds16

About 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

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 (PubChem CID 19951343) has the molecular formula C29H34N6O9 and a molecular weight of 610.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID19951343
Molecular FormulaC29H34N6O9
Molecular Weight610.62 g/mol
Exact Mass610.24
IUPAC Name4-[[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
SMILESNC(=O)CCC(NC(=O)C(CC(=O)O)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C29H34N6O9/c30-19(11-15-5-7-17(36)8-6-15)26(40)34-22(13-25(38)39)28(42)33-21(9-10-24(31)37)27(41)35-23(29(43)44)12-16-14-32-20-4-2-1-3-18(16)20/h1-8,14,19,21-23,32,36H,9-13,30H2,(H2,31,37)(H,33,42)(H,34,40)(H,35,41)(H,38,39)(H,43,44)
InChIKeyGYNOPWIKBAYUJB-UHFFFAOYSA-N
XLogP-0.73
TPSA267.03 Ų
H-Bond Donors9
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.62
LogP ≤ 5-0.73
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
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
3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 19951582
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
(4S)-4-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 11978879
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
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid
CID 145458784

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC(=O)CCC(NC(=O)C(CC(=O)O)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 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?
The InChIKey is GYNOPWIKBAYUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O9/c30-19(11-15-5-7-17(36)8-6-15)26(40)34-22(13-25(38)39)28(42)33-21(9-10-24(31)37)27(41)35-23(29(43)44)12-16-14-32-20-4-2-1-3-18(16)20/h1-8,14,19,21-23,32,36H,9-13,30H2,(H2,31,37)(H,33,42)(H,34,40)(H,35,41)(H,38,39)(H,43,44).
What are the key properties of 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?
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 has a molecular weight of 610.62 g/mol, XLogP of -0.73, 16 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 19951343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).