2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid

C26H39N5O5 — CID 22702800

IUPAC2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(N)C(=O)NC(C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C26H39N5O5/c1-14(2)10-19(27)24(33)29-16(5)23(32)30-21(25(34)31-22(26(35)36)11-15(3)4)12-17-13-28-20-9-7-6-8-18(17)20/h6-9,13-16,19,21-22,28H,10-12,27H2,1-5H3,(H,29,33)(H,30,32)(H,31,34)(H,35,36)
InChIKeyZUODONYITLLUDU-UHFFFAOYSA-N
MW501.63 g/mol
LogP1.69
Rot. Bonds13

About 2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid

2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid (PubChem CID 22702800) has the molecular formula C26H39N5O5 and a molecular weight of 501.63 g/mol. Its IUPAC name is 2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
PubChem CID22702800
Molecular FormulaC26H39N5O5
Molecular Weight501.63 g/mol
Exact Mass501.30
IUPAC Name2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(N)C(=O)NC(C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C26H39N5O5/c1-14(2)10-19(27)24(33)29-16(5)23(32)30-21(25(34)31-22(26(35)36)11-15(3)4)12-17-13-28-20-9-7-6-8-18(17)20/h6-9,13-16,19,21-22,28H,10-12,27H2,1-5H3,(H,29,33)(H,30,32)(H,31,34)(H,35,36)
InChIKeyZUODONYITLLUDU-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-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 18301149
2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-hydroxypropanoic acid
CID 18301147
2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid
CID 18301136
2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18222164
2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]pentanedioic acid
CID 18301137
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
CID 11965533
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid
CID 18298689
(2S)-2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 70616722
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 18301521
2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 18258491
2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoic acid
CID 18222286
2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 22702843

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid (CID 22702800) is 2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid is CC(C)CC(N)C(=O)NC(C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(C)C)C(=O)O.
What is the InChIKey of 2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid?
The InChIKey is ZUODONYITLLUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N5O5/c1-14(2)10-19(27)24(33)29-16(5)23(32)30-21(25(34)31-22(26(35)36)11-15(3)4)12-17-13-28-20-9-7-6-8-18(17)20/h6-9,13-16,19,21-22,28H,10-12,27H2,1-5H3,(H,29,33)(H,30,32)(H,31,34)(H,35,36).
What are the key properties of 2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid?
2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-4-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-4-methylpentanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 22702800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).