(2S)-3-[1-[1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]isoquinolin-5-yl]-2-[[(2S)-2-phenyl-2-(thiophen-2-ylmethyl)butanoyl]amino]propanoic acid

C34H30F3N3O4S — CID 170587973

IUPAC(2S)-3-[1-[1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]isoquinolin-5-yl]-2-[[(2S)-2-phenyl-2-(thiophen-2-ylmethyl)butanoyl]amino]propanoic acid
SMILESCC[C@@](Cc1cccs1)(C(=O)N[C@@H](Cc1cccc2c(-c3c(C(F)(F)F)ccn(C)c3=O)nccc12)C(=O)O)c1ccccc1
InChIInChI=1S/C34H30F3N3O4S/c1-3-33(20-23-12-8-18-45-23,22-10-5-4-6-11-22)32(44)39-27(31(42)43)19-21-9-7-13-25-24(21)14-16-38-29(25)28-26(34(35,36)37)15-17-40(2)30(28)41/h4-18,27H,3,19-20H2,1-2H3,(H,39,44)(H,42,43)/t27-,33-/m0/s1
InChIKeyQTLMTJCEPKKTFJ-CMVGPNDKSA-N
MW633.69 g/mol
LogP6.38
Rot. Bonds10

About (2S)-3-[1-[1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]isoquinolin-5-yl]-2-[[(2S)-2-phenyl-2-(thiophen-2-ylmethyl)butanoyl]amino]propanoic acid

(2S)-3-[1-[1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]isoquinolin-5-yl]-2-[[(2S)-2-phenyl-2-(thiophen-2-ylmethyl)butanoyl]amino]propanoic acid (PubChem CID 170587973) has the molecular formula C34H30F3N3O4S and a molecular weight of 633.69 g/mol. Its IUPAC name is (2S)-3-[1-[1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]isoquinolin-5-yl]-2-[[(2S)-2-phenyl-2-(thiophen-2-ylmethyl)butanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[1-[1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]isoquinolin-5-yl]-2-[[(2S)-2-phenyl-2-(thiophen-2-ylmethyl)butanoyl]amino]propanoic acid
PubChem CID170587973
Molecular FormulaC34H30F3N3O4S
Molecular Weight633.69 g/mol
Exact Mass633.19
IUPAC Name(2S)-3-[1-[1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]isoquinolin-5-yl]-2-[[(2S)-2-phenyl-2-(thiophen-2-ylmethyl)butanoyl]amino]propanoic acid
SMILESCC[C@@](Cc1cccs1)(C(=O)N[C@@H](Cc1cccc2c(-c3c(C(F)(F)F)ccn(C)c3=O)nccc12)C(=O)O)c1ccccc1
InChIInChI=1S/C34H30F3N3O4S/c1-3-33(20-23-12-8-18-45-23,22-10-5-4-6-11-22)32(44)39-27(31(42)43)19-21-9-7-13-25-24(21)14-16-38-29(25)28-26(34(35,36)37)15-17-40(2)30(28)41/h4-18,27H,3,19-20H2,1-2H3,(H,39,44)(H,42,43)/t27-,33-/m0/s1
InChIKeyQTLMTJCEPKKTFJ-CMVGPNDKSA-N
XLogP6.38
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.69
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-3-[1-[1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]isoquinolin-5-yl]-2-[[(2S)-2-phenyl-2-(thiophen-2-ylmethyl)butanoyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[1-[1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]isoquinolin-5-yl]-2-[[(2S)-2-phenyl-2-(thiophen-2-ylmethyl)butanoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[1-[1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]isoquinolin-5-yl]-2-[[(2S)-2-phenyl-2-(thiophen-2-ylmethyl)butanoyl]amino]propanoic acid (CID 170587973) is (2S)-3-[1-[1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]isoquinolin-5-yl]-2-[[(2S)-2-phenyl-2-(thiophen-2-ylmethyl)butanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[1-[1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]isoquinolin-5-yl]-2-[[(2S)-2-phenyl-2-(thiophen-2-ylmethyl)butanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[1-[1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]isoquinolin-5-yl]-2-[[(2S)-2-phenyl-2-(thiophen-2-ylmethyl)butanoyl]amino]propanoic acid is CC[C@@](Cc1cccs1)(C(=O)N[C@@H](Cc1cccc2c(-c3c(C(F)(F)F)ccn(C)c3=O)nccc12)C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-3-[1-[1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]isoquinolin-5-yl]-2-[[(2S)-2-phenyl-2-(thiophen-2-ylmethyl)butanoyl]amino]propanoic acid?
The InChIKey is QTLMTJCEPKKTFJ-CMVGPNDKSA-N. The full InChI is InChI=1S/C34H30F3N3O4S/c1-3-33(20-23-12-8-18-45-23,22-10-5-4-6-11-22)32(44)39-27(31(42)43)19-21-9-7-13-25-24(21)14-16-38-29(25)28-26(34(35,36)37)15-17-40(2)30(28)41/h4-18,27H,3,19-20H2,1-2H3,(H,39,44)(H,42,43)/t27-,33-/m0/s1.
What are the key properties of (2S)-3-[1-[1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]isoquinolin-5-yl]-2-[[(2S)-2-phenyl-2-(thiophen-2-ylmethyl)butanoyl]amino]propanoic acid?
(2S)-3-[1-[1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]isoquinolin-5-yl]-2-[[(2S)-2-phenyl-2-(thiophen-2-ylmethyl)butanoyl]amino]propanoic acid has a molecular weight of 633.69 g/mol, XLogP of 6.38, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[1-[1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]isoquinolin-5-yl]-2-[[(2S)-2-phenyl-2-(thiophen-2-ylmethyl)butanoyl]amino]propanoic acid is sourced from PubChem (CID 170587973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).