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

C41H41F4N5O5 — CID 170588354

IUPAC(2S)-3-[5-[6-(dimethylamino)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)c1ccc2c(-c3cccc4c(C[C@H](NC(=O)c5c(F)cc(N6CCOC[C@@H]6C(F)(F)F)cc5CN5CCOCC5)C(=O)O)cccc34)nccc2c1
InChIInChI=1S/C41H41F4N5O5/c1-48(2)28-9-10-31-26(19-28)11-12-46-38(31)33-8-4-6-30-25(5-3-7-32(30)33)21-35(40(52)53)47-39(51)37-27(23-49-13-16-54-17-14-49)20-29(22-34(37)42)50-15-18-55-24-36(50)41(43,44)45/h3-12,19-20,22,35-36H,13-18,21,23-24H2,1-2H3,(H,47,51)(H,52,53)/t35-,36+/m0/s1
InChIKeyXRSSZDPVSOWLBW-MPQUPPDSSA-N
MW759.80 g/mol
LogP6.29
Rot. Bonds10

About (2S)-3-[5-[6-(dimethylamino)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-[6-(dimethylamino)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 170588354) has the molecular formula C41H41F4N5O5 and a molecular weight of 759.80 g/mol. Its IUPAC name is (2S)-3-[5-[6-(dimethylamino)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-[6-(dimethylamino)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 CID170588354
Molecular FormulaC41H41F4N5O5
Molecular Weight759.80 g/mol
Exact Mass759.30
IUPAC Name(2S)-3-[5-[6-(dimethylamino)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)c1ccc2c(-c3cccc4c(C[C@H](NC(=O)c5c(F)cc(N6CCOC[C@@H]6C(F)(F)F)cc5CN5CCOCC5)C(=O)O)cccc34)nccc2c1
InChIInChI=1S/C41H41F4N5O5/c1-48(2)28-9-10-31-26(19-28)11-12-46-38(31)33-8-4-6-30-25(5-3-7-32(30)33)21-35(40(52)53)47-39(51)37-27(23-49-13-16-54-17-14-49)20-29(22-34(37)42)50-15-18-55-24-36(50)41(43,44)45/h3-12,19-20,22,35-36H,13-18,21,23-24H2,1-2H3,(H,47,51)(H,52,53)/t35-,36+/m0/s1
InChIKeyXRSSZDPVSOWLBW-MPQUPPDSSA-N
XLogP6.29
TPSA107.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.80
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-3-[5-[6-(dimethylamino)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-[6-(dimethylamino)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-[6-(dimethylamino)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 170588354) is (2S)-3-[5-[6-(dimethylamino)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-[6-(dimethylamino)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-[6-(dimethylamino)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)c1ccc2c(-c3cccc4c(C[C@H](NC(=O)c5c(F)cc(N6CCOC[C@@H]6C(F)(F)F)cc5CN5CCOCC5)C(=O)O)cccc34)nccc2c1.
What is the InChIKey of (2S)-3-[5-[6-(dimethylamino)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 XRSSZDPVSOWLBW-MPQUPPDSSA-N. The full InChI is InChI=1S/C41H41F4N5O5/c1-48(2)28-9-10-31-26(19-28)11-12-46-38(31)33-8-4-6-30-25(5-3-7-32(30)33)21-35(40(52)53)47-39(51)37-27(23-49-13-16-54-17-14-49)20-29(22-34(37)42)50-15-18-55-24-36(50)41(43,44)45/h3-12,19-20,22,35-36H,13-18,21,23-24H2,1-2H3,(H,47,51)(H,52,53)/t35-,36+/m0/s1.
What are the key properties of (2S)-3-[5-[6-(dimethylamino)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-[6-(dimethylamino)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 759.80 g/mol, XLogP of 6.29, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[5-[6-(dimethylamino)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 170588354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).