(2S)-3-[5-[5-[(dimethylamino)methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[2-fluoro-6-(morpholin-4-ylmethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid

C42H43F4N5O5 — CID 170587786

IUPAC(2S)-3-[5-[5-[(dimethylamino)methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[2-fluoro-6-(morpholin-4-ylmethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid
SMILESCN(C)Cc1cccc2c(-c3cccc4c(C[C@H](NC(=O)c5c(F)cc(N6CCOC[C@@H]6C(F)(F)F)cc5CN5CCOCC5)C(=O)O)cccc34)nccc12
InChIInChI=1S/C42H43F4N5O5/c1-49(2)23-27-7-4-10-33-31(27)12-13-47-39(33)34-11-5-8-30-26(6-3-9-32(30)34)21-36(41(53)54)48-40(52)38-28(24-50-14-17-55-18-15-50)20-29(22-35(38)43)51-16-19-56-25-37(51)42(44,45)46/h3-13,20,22,36-37H,14-19,21,23-25H2,1-2H3,(H,48,52)(H,53,54)/t36-,37+/m0/s1
InChIKeyNHKLPWBYFOXFPU-PQQNNWGCSA-N
MW773.83 g/mol
LogP6.28
Rot. Bonds11

About (2S)-3-[5-[5-[(dimethylamino)methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[2-fluoro-6-(morpholin-4-ylmethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid

(2S)-3-[5-[5-[(dimethylamino)methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[2-fluoro-6-(morpholin-4-ylmethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid (PubChem CID 170587786) has the molecular formula C42H43F4N5O5 and a molecular weight of 773.83 g/mol. Its IUPAC name is (2S)-3-[5-[5-[(dimethylamino)methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[2-fluoro-6-(morpholin-4-ylmethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[5-[5-[(dimethylamino)methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[2-fluoro-6-(morpholin-4-ylmethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid
PubChem CID170587786
Molecular FormulaC42H43F4N5O5
Molecular Weight773.83 g/mol
Exact Mass773.32
IUPAC Name(2S)-3-[5-[5-[(dimethylamino)methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[2-fluoro-6-(morpholin-4-ylmethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid
SMILESCN(C)Cc1cccc2c(-c3cccc4c(C[C@H](NC(=O)c5c(F)cc(N6CCOC[C@@H]6C(F)(F)F)cc5CN5CCOCC5)C(=O)O)cccc34)nccc12
InChIInChI=1S/C42H43F4N5O5/c1-49(2)23-27-7-4-10-33-31(27)12-13-47-39(33)34-11-5-8-30-26(6-3-9-32(30)34)21-36(41(53)54)48-40(52)38-28(24-50-14-17-55-18-15-50)20-29(22-35(38)43)51-16-19-56-25-37(51)42(44,45)46/h3-13,20,22,36-37H,14-19,21,23-25H2,1-2H3,(H,48,52)(H,53,54)/t36-,37+/m0/s1
InChIKeyNHKLPWBYFOXFPU-PQQNNWGCSA-N
XLogP6.28
TPSA107.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.83
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-3-[5-[5-[(dimethylamino)methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[2-fluoro-6-(morpholin-4-ylmethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[5-[5-[(dimethylamino)methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[2-fluoro-6-(morpholin-4-ylmethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[5-[5-[(dimethylamino)methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[2-fluoro-6-(morpholin-4-ylmethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid (CID 170587786) is (2S)-3-[5-[5-[(dimethylamino)methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[2-fluoro-6-(morpholin-4-ylmethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[5-[5-[(dimethylamino)methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[2-fluoro-6-(morpholin-4-ylmethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[5-[5-[(dimethylamino)methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[2-fluoro-6-(morpholin-4-ylmethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid is CN(C)Cc1cccc2c(-c3cccc4c(C[C@H](NC(=O)c5c(F)cc(N6CCOC[C@@H]6C(F)(F)F)cc5CN5CCOCC5)C(=O)O)cccc34)nccc12.
What is the InChIKey of (2S)-3-[5-[5-[(dimethylamino)methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[2-fluoro-6-(morpholin-4-ylmethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid?
The InChIKey is NHKLPWBYFOXFPU-PQQNNWGCSA-N. The full InChI is InChI=1S/C42H43F4N5O5/c1-49(2)23-27-7-4-10-33-31(27)12-13-47-39(33)34-11-5-8-30-26(6-3-9-32(30)34)21-36(41(53)54)48-40(52)38-28(24-50-14-17-55-18-15-50)20-29(22-35(38)43)51-16-19-56-25-37(51)42(44,45)46/h3-13,20,22,36-37H,14-19,21,23-25H2,1-2H3,(H,48,52)(H,53,54)/t36-,37+/m0/s1.
What are the key properties of (2S)-3-[5-[5-[(dimethylamino)methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[2-fluoro-6-(morpholin-4-ylmethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid?
(2S)-3-[5-[5-[(dimethylamino)methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[2-fluoro-6-(morpholin-4-ylmethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid has a molecular weight of 773.83 g/mol, XLogP of 6.28, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[5-[5-[(dimethylamino)methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[2-fluoro-6-(morpholin-4-ylmethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 170587786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).