2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoic acid

C30H36N6O5 — CID 19949961

IUPAC2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoic acid
SMILESCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(C)C)C(=O)O
InChIInChI=1S/C30H36N6O5/c1-16(2)26(36-27(37)22(31)12-18-14-32-23-10-6-4-8-20(18)23)29(39)35-25(28(38)34-17(3)30(40)41)13-19-15-33-24-11-7-5-9-21(19)24/h4-11,14-17,22,25-26,32-33H,12-13,31H2,1-3H3,(H,34,38)(H,35,39)(H,36,37)(H,40,41)
InChIKeyOZYBXYZLZYDZPI-UHFFFAOYSA-N
MW560.66 g/mol
LogP1.98
Rot. Bonds12

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

2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoic acid (PubChem CID 19949961) has the molecular formula C30H36N6O5 and a molecular weight of 560.66 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoic acid
PubChem CID19949961
Molecular FormulaC30H36N6O5
Molecular Weight560.66 g/mol
Exact Mass560.27
IUPAC Name2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoic acid
SMILESCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(C)C)C(=O)O
InChIInChI=1S/C30H36N6O5/c1-16(2)26(36-27(37)22(31)12-18-14-32-23-10-6-4-8-20(18)23)29(39)35-25(28(38)34-17(3)30(40)41)13-19-15-33-24-11-7-5-9-21(19)24/h4-11,14-17,22,25-26,32-33H,12-13,31H2,1-3H3,(H,34,38)(H,35,39)(H,36,37)(H,40,41)
InChIKeyOZYBXYZLZYDZPI-UHFFFAOYSA-N
XLogP1.98
TPSA182.20 Ų
H-Bond Donors7
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.66
LogP ≤ 51.98
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid
CID 19949980
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid
CID 19948380
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]propanoic acid
CID 19947206
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid
CID 19949801
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid
CID 19948780
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid
CID 18744294
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19949718
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 175840689
2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 18744714
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid
CID 19946355
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 18253687
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid
CID 19949700

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoic acid?
The IUPAC name of 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoic acid (CID 19949961) is 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoic acid is CC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(C)C)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoic acid?
The InChIKey is OZYBXYZLZYDZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O5/c1-16(2)26(36-27(37)22(31)12-18-14-32-23-10-6-4-8-20(18)23)29(39)35-25(28(38)34-17(3)30(40)41)13-19-15-33-24-11-7-5-9-21(19)24/h4-11,14-17,22,25-26,32-33H,12-13,31H2,1-3H3,(H,34,38)(H,35,39)(H,36,37)(H,40,41).
What are the key properties of 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoic acid?
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoic acid has a molecular weight of 560.66 g/mol, XLogP of 1.98, 12 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoic acid is sourced from PubChem (CID 19949961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).