2-[[4-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C33H36N6O8 — CID 19949279

IUPAC2-[[4-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESNC(=O)CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C33H36N6O8/c34-24(15-20-17-36-25-4-2-1-3-23(20)25)30(43)37-26(13-18-5-9-21(40)10-6-18)31(44)38-27(16-29(35)42)32(45)39-28(33(46)47)14-19-7-11-22(41)12-8-19/h1-12,17,24,26-28,36,40-41H,13-16,34H2,(H2,35,42)(H,37,43)(H,38,44)(H,39,45)(H,46,47)
InChIKeySNWOUYOKLMRGJO-UHFFFAOYSA-N
MW644.69 g/mol
LogP0.35
Rot. Bonds15

About 2-[[4-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

2-[[4-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 19949279) has the molecular formula C33H36N6O8 and a molecular weight of 644.69 g/mol. Its IUPAC name is 2-[[4-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[4-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID19949279
Molecular FormulaC33H36N6O8
Molecular Weight644.69 g/mol
Exact Mass644.26
IUPAC Name2-[[4-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESNC(=O)CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C33H36N6O8/c34-24(15-20-17-36-25-4-2-1-3-23(20)25)30(43)37-26(13-18-5-9-21(40)10-6-18)31(44)38-27(16-29(35)42)32(45)39-28(33(46)47)14-19-7-11-22(41)12-8-19/h1-12,17,24,26-28,36,40-41H,13-16,34H2,(H2,35,42)(H,37,43)(H,38,44)(H,39,45)(H,46,47)
InChIKeySNWOUYOKLMRGJO-UHFFFAOYSA-N
XLogP0.35
TPSA249.96 Ų
H-Bond Donors9
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.69
LogP ≤ 50.35
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 108

Analyze 2-[[4-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid with MolForge

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Related Compounds

2-[[4-amino-2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 19942904
(3S)-4-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid
CID 45139066
4-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid
CID 19944008
2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18219338
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 19949579
2-[[4-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]propanoic acid
CID 19949261
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 22659231
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19949498
2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18301588
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-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid
CID 18231810
2-[[2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid
CID 19943213

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of 2-[[4-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 19949279) is 2-[[4-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for 2-[[4-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for 2-[[4-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is NC(=O)CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of 2-[[4-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is SNWOUYOKLMRGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N6O8/c34-24(15-20-17-36-25-4-2-1-3-23(20)25)30(43)37-26(13-18-5-9-21(40)10-6-18)31(44)38-27(16-29(35)42)32(45)39-28(33(46)47)14-19-7-11-22(41)12-8-19/h1-12,17,24,26-28,36,40-41H,13-16,34H2,(H2,35,42)(H,37,43)(H,38,44)(H,39,45)(H,46,47).
What are the key properties of 2-[[4-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
2-[[4-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 644.69 g/mol, XLogP of 0.35, 15 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 19949279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).