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

C25H35N5O7 — CID 19949700

IUPAC2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)C(CC(=O)O)NC(=O)C(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(C)C)C(=O)O
InChIInChI=1S/C25H35N5O7/c1-12(2)20(29-22(33)16(26)9-14-11-27-17-8-6-5-7-15(14)17)24(35)28-18(10-19(31)32)23(34)30-21(13(3)4)25(36)37/h5-8,11-13,16,18,20-21,27H,9-10,26H2,1-4H3,(H,28,35)(H,29,33)(H,30,34)(H,31,32)(H,36,37)
InChIKeyNBKYIWPKHKATJZ-UHFFFAOYSA-N
MW517.58 g/mol
LogP0.36
Rot. Bonds13

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

2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid (PubChem CID 19949700) has the molecular formula C25H35N5O7 and a molecular weight of 517.58 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid
PubChem CID19949700
Molecular FormulaC25H35N5O7
Molecular Weight517.58 g/mol
Exact Mass517.25
IUPAC Name2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)C(CC(=O)O)NC(=O)C(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(C)C)C(=O)O
InChIInChI=1S/C25H35N5O7/c1-12(2)20(29-22(33)16(26)9-14-11-27-17-8-6-5-7-15(14)17)24(35)28-18(10-19(31)32)23(34)30-21(13(3)4)25(36)37/h5-8,11-13,16,18,20-21,27H,9-10,26H2,1-4H3,(H,28,35)(H,29,33)(H,30,34)(H,31,32)(H,36,37)
InChIKeyNBKYIWPKHKATJZ-UHFFFAOYSA-N
XLogP0.36
TPSA203.71 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.58
LogP ≤ 50.36
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

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

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Related Compounds

3-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 19943642
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
4-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid
CID 19943365
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 18253687
2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 18231519
3-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid
CID 19948497
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid
CID 19946906
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid
CID 19943505
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
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid
CID 10212657
4-amino-5-[[3-carboxy-1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18264044
2-[[2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid
CID 19946811

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-carboxypropanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid (CID 19949700) is 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid is CC(C)C(NC(=O)C(CC(=O)O)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-carboxypropanoyl]amino]-3-methylbutanoic acid?
The InChIKey is NBKYIWPKHKATJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O7/c1-12(2)20(29-22(33)16(26)9-14-11-27-17-8-6-5-7-15(14)17)24(35)28-18(10-19(31)32)23(34)30-21(13(3)4)25(36)37/h5-8,11-13,16,18,20-21,27H,9-10,26H2,1-4H3,(H,28,35)(H,29,33)(H,30,34)(H,31,32)(H,36,37).
What are the key properties of 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid?
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid has a molecular weight of 517.58 g/mol, XLogP of 0.36, 13 rotatable bonds, 7 hydrogen bond donors, and 6 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-carboxypropanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 19949700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).