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

C25H37N5O5 — CID 22702843

IUPAC2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCC(C)CC(N)C(=O)NC(C)C(=O)NC(C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O)C(C)C
InChIInChI=1S/C25H37N5O5/c1-13(2)10-18(26)23(32)28-15(5)22(31)30-21(14(3)4)24(33)29-20(25(34)35)11-16-12-27-19-9-7-6-8-17(16)19/h6-9,12-15,18,20-21,27H,10-11,26H2,1-5H3,(H,28,32)(H,29,33)(H,30,31)(H,34,35)
InChIKeyRFYREDLCCPFNLG-UHFFFAOYSA-N
MW487.60 g/mol
LogP1.30
Rot. Bonds12

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

2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 22702843) has the molecular formula C25H37N5O5 and a molecular weight of 487.60 g/mol. Its IUPAC name is 2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID22702843
Molecular FormulaC25H37N5O5
Molecular Weight487.60 g/mol
Exact Mass487.28
IUPAC Name2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCC(C)CC(N)C(=O)NC(C)C(=O)NC(C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O)C(C)C
InChIInChI=1S/C25H37N5O5/c1-13(2)10-18(26)23(32)28-15(5)22(31)30-21(14(3)4)24(33)29-20(25(34)35)11-16-12-27-19-9-7-6-8-17(16)19/h6-9,12-15,18,20-21,27H,10-11,26H2,1-5H3,(H,28,32)(H,29,33)(H,30,31)(H,34,35)
InChIKeyRFYREDLCCPFNLG-UHFFFAOYSA-N
XLogP1.30
TPSA166.41 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.60
LogP ≤ 51.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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Related Compounds

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-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]-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 18301521
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 18301524
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18302205
(2S)-2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 70616722
2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
CID 22702800
2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18222164
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 25234265
2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-hydroxypropanoic acid
CID 18301147
(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 145456454
2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 22702076

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 22702843) is 2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is CC(C)CC(N)C(=O)NC(C)C(=O)NC(C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O)C(C)C.
What is the InChIKey of 2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is RFYREDLCCPFNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O5/c1-13(2)10-18(26)23(32)28-15(5)22(31)30-21(14(3)4)24(33)29-20(25(34)35)11-16-12-27-19-9-7-6-8-17(16)19/h6-9,12-15,18,20-21,27H,10-11,26H2,1-5H3,(H,28,32)(H,29,33)(H,30,31)(H,34,35).
What are the key properties of 2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 487.60 g/mol, XLogP of 1.30, 12 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-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 22702843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).