2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-methylpentanoyl]amino]-3-methylpentanoic acid

C26H39N5O5 — CID 19942241

IUPAC2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-methylpentanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(NC(=O)C(C)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(C)CC)C(=O)O
InChIInChI=1S/C26H39N5O5/c1-6-14(3)21(25(34)31-22(26(35)36)15(4)7-2)30-23(32)16(5)29-24(33)19(27)12-17-13-28-20-11-9-8-10-18(17)20/h8-11,13-16,19,21-22,28H,6-7,12,27H2,1-5H3,(H,29,33)(H,30,32)(H,31,34)(H,35,36)
InChIKeyMZTGDXZUIVTMSC-UHFFFAOYSA-N
MW501.63 g/mol
LogP1.69
Rot. Bonds13

About 2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-methylpentanoyl]amino]-3-methylpentanoic acid

2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-methylpentanoyl]amino]-3-methylpentanoic acid (PubChem CID 19942241) has the molecular formula C26H39N5O5 and a molecular weight of 501.63 g/mol. Its IUPAC name is 2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-methylpentanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-methylpentanoyl]amino]-3-methylpentanoic acid
PubChem CID19942241
Molecular FormulaC26H39N5O5
Molecular Weight501.63 g/mol
Exact Mass501.30
IUPAC Name2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-methylpentanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(NC(=O)C(C)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(C)CC)C(=O)O
InChIInChI=1S/C26H39N5O5/c1-6-14(3)21(25(34)31-22(26(35)36)15(4)7-2)30-23(32)16(5)29-24(33)19(27)12-17-13-28-20-11-9-8-10-18(17)20/h8-11,13-16,19,21-22,28H,6-7,12,27H2,1-5H3,(H,29,33)(H,30,32)(H,31,34)(H,35,36)
InChIKeyMZTGDXZUIVTMSC-UHFFFAOYSA-N
XLogP1.69
TPSA166.41 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.63
LogP ≤ 51.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]propanoylamino]propanoic acid
CID 19945641
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 19946029
2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 19942247
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]propanoylamino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 19942321
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid
CID 19945849
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid
CID 19945976
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid
CID 19945949
2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]propanoylamino]-3-methylpentanoic acid
CID 19944055
(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid
CID 145458513
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoic acid
CID 14410610
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]propanoic acid
CID 19946219

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-methylpentanoyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-methylpentanoyl]amino]-3-methylpentanoic acid (CID 19942241) is 2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-methylpentanoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-methylpentanoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-methylpentanoyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C(NC(=O)C(C)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(C)CC)C(=O)O.
What is the InChIKey of 2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-methylpentanoyl]amino]-3-methylpentanoic acid?
The InChIKey is MZTGDXZUIVTMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N5O5/c1-6-14(3)21(25(34)31-22(26(35)36)15(4)7-2)30-23(32)16(5)29-24(33)19(27)12-17-13-28-20-11-9-8-10-18(17)20/h8-11,13-16,19,21-22,28H,6-7,12,27H2,1-5H3,(H,29,33)(H,30,32)(H,31,34)(H,35,36).
What are the key properties of 2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-methylpentanoyl]amino]-3-methylpentanoic acid?
2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-methylpentanoyl]amino]-3-methylpentanoic acid has a molecular weight of 501.63 g/mol, XLogP of 1.69, 13 rotatable bonds, 6 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]propanoylamino]-3-methylpentanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 19942241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).