(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[7-(trifluoromethyl)-1H-indol-3-yl]propanoic acid

C18H18F3N5O3 — CID 146451578

IUPAC(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[7-(trifluoromethyl)-1H-indol-3-yl]propanoic acid
SMILESN[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2c(C(F)(F)F)cccc12)C(=O)O
InChIInChI=1S/C18H18F3N5O3/c19-18(20,21)12-3-1-2-11-9(6-24-15(11)12)4-14(17(28)29)26-16(27)13(22)5-10-7-23-8-25-10/h1-3,6-8,13-14,24H,4-5,22H2,(H,23,25)(H,26,27)(H,28,29)/t13-,14-/m0/s1
InChIKeyPTUDLOYGKWWXEN-KBPBESRZSA-N
MW409.37 g/mol
LogP1.59
Rot. Bonds7

About (2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[7-(trifluoromethyl)-1H-indol-3-yl]propanoic acid

(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[7-(trifluoromethyl)-1H-indol-3-yl]propanoic acid (PubChem CID 146451578) has the molecular formula C18H18F3N5O3 and a molecular weight of 409.37 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[7-(trifluoromethyl)-1H-indol-3-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[7-(trifluoromethyl)-1H-indol-3-yl]propanoic acid
PubChem CID146451578
Molecular FormulaC18H18F3N5O3
Molecular Weight409.37 g/mol
Exact Mass409.14
IUPAC Name(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[7-(trifluoromethyl)-1H-indol-3-yl]propanoic acid
SMILESN[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2c(C(F)(F)F)cccc12)C(=O)O
InChIInChI=1S/C18H18F3N5O3/c19-18(20,21)12-3-1-2-11-9(6-24-15(11)12)4-14(17(28)29)26-16(27)13(22)5-10-7-23-8-25-10/h1-3,6-8,13-14,24H,4-5,22H2,(H,23,25)(H,26,27)(H,28,29)/t13-,14-/m0/s1
InChIKeyPTUDLOYGKWWXEN-KBPBESRZSA-N
XLogP1.59
TPSA136.89 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.37
LogP ≤ 51.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18499754
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18499574
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18496181
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19945418
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 46175846
2-[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 18492647
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18496978
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 18496177
2-[[4-amino-2-[[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18493486
2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 18500222
4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18494803
3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18494046

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[7-(trifluoromethyl)-1H-indol-3-yl]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[7-(trifluoromethyl)-1H-indol-3-yl]propanoic acid (CID 146451578) is (2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[7-(trifluoromethyl)-1H-indol-3-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[7-(trifluoromethyl)-1H-indol-3-yl]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[7-(trifluoromethyl)-1H-indol-3-yl]propanoic acid is N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2c(C(F)(F)F)cccc12)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[7-(trifluoromethyl)-1H-indol-3-yl]propanoic acid?
The InChIKey is PTUDLOYGKWWXEN-KBPBESRZSA-N. The full InChI is InChI=1S/C18H18F3N5O3/c19-18(20,21)12-3-1-2-11-9(6-24-15(11)12)4-14(17(28)29)26-16(27)13(22)5-10-7-23-8-25-10/h1-3,6-8,13-14,24H,4-5,22H2,(H,23,25)(H,26,27)(H,28,29)/t13-,14-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[7-(trifluoromethyl)-1H-indol-3-yl]propanoic acid?
(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[7-(trifluoromethyl)-1H-indol-3-yl]propanoic acid has a molecular weight of 409.37 g/mol, XLogP of 1.59, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[7-(trifluoromethyl)-1H-indol-3-yl]propanoic acid is sourced from PubChem (CID 146451578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).