(2S)-3-[5-[4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid

C39H42F6N4O4 — CID 170587552

IUPAC(2S)-3-[5-[4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid
SMILESC[C@@H]1CN(CCc2cnc(-c3cccc4c(C[C@H](NC(=O)C5(C(F)(F)F)CCN(CC(F)(F)F)CC5)C(=O)O)cccc34)c3ccccc23)C[C@H](C)O1
InChIInChI=1S/C39H42F6N4O4/c1-24-21-49(22-25(2)53-24)16-13-27-20-46-34(31-9-4-3-8-29(27)31)32-12-6-10-28-26(7-5-11-30(28)32)19-33(35(50)51)47-36(52)37(39(43,44)45)14-17-48(18-15-37)23-38(40,41)42/h3-12,20,24-25,33H,13-19,21-23H2,1-2H3,(H,47,52)(H,50,51)/t24-,25+,33-/m0/s1
InChIKeyKZZUBVKYVLVHAB-DVIHYUSWSA-N
MW744.78 g/mol
LogP7.03
Rot. Bonds10

About (2S)-3-[5-[4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid

(2S)-3-[5-[4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid (PubChem CID 170587552) has the molecular formula C39H42F6N4O4 and a molecular weight of 744.78 g/mol. Its IUPAC name is (2S)-3-[5-[4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[5-[4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid
PubChem CID170587552
Molecular FormulaC39H42F6N4O4
Molecular Weight744.78 g/mol
Exact Mass744.31
IUPAC Name(2S)-3-[5-[4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid
SMILESC[C@@H]1CN(CCc2cnc(-c3cccc4c(C[C@H](NC(=O)C5(C(F)(F)F)CCN(CC(F)(F)F)CC5)C(=O)O)cccc34)c3ccccc23)C[C@H](C)O1
InChIInChI=1S/C39H42F6N4O4/c1-24-21-49(22-25(2)53-24)16-13-27-20-46-34(31-9-4-3-8-29(27)31)32-12-6-10-28-26(7-5-11-30(28)32)19-33(35(50)51)47-36(52)37(39(43,44)45)14-17-48(18-15-37)23-38(40,41)42/h3-12,20,24-25,33H,13-19,21-23H2,1-2H3,(H,47,52)(H,50,51)/t24-,25+,33-/m0/s1
InChIKeyKZZUBVKYVLVHAB-DVIHYUSWSA-N
XLogP7.03
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.78
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-3-[5-[4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[5-[4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[5-[4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid (CID 170587552) is (2S)-3-[5-[4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[5-[4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[5-[4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid is C[C@@H]1CN(CCc2cnc(-c3cccc4c(C[C@H](NC(=O)C5(C(F)(F)F)CCN(CC(F)(F)F)CC5)C(=O)O)cccc34)c3ccccc23)C[C@H](C)O1.
What is the InChIKey of (2S)-3-[5-[4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid?
The InChIKey is KZZUBVKYVLVHAB-DVIHYUSWSA-N. The full InChI is InChI=1S/C39H42F6N4O4/c1-24-21-49(22-25(2)53-24)16-13-27-20-46-34(31-9-4-3-8-29(27)31)32-12-6-10-28-26(7-5-11-30(28)32)19-33(35(50)51)47-36(52)37(39(43,44)45)14-17-48(18-15-37)23-38(40,41)42/h3-12,20,24-25,33H,13-19,21-23H2,1-2H3,(H,47,52)(H,50,51)/t24-,25+,33-/m0/s1.
What are the key properties of (2S)-3-[5-[4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid?
(2S)-3-[5-[4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid has a molecular weight of 744.78 g/mol, XLogP of 7.03, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[5-[4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 170587552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).