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

C45H50F4N6O4 — CID 170587597

IUPAC(2S)-3-[5-[5-[(dimethylamino)methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[2-[[4-(dimethylamino)piperidin-1-yl]methyl]-6-fluoro-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)cc5CN5CCC(N(C)C)CC5)C(=O)O)cccc34)nccc12
InChIInChI=1S/C45H50F4N6O4/c1-52(2)25-29-9-6-12-36-34(29)14-17-50-42(36)37-13-7-10-33-28(8-5-11-35(33)37)23-39(44(57)58)51-43(56)41-30(26-54-18-15-31(16-19-54)53(3)4)22-32(24-38(41)46)55-20-21-59-27-40(55)45(47,48)49/h5-14,17,22,24,31,39-40H,15-16,18-21,23,25-27H2,1-4H3,(H,51,56)(H,57,58)/t39-,40+/m0/s1
InChIKeyDQWXQZZCCWQICV-IOLBBIBUSA-N
MW814.93 g/mol
LogP6.97
Rot. Bonds12

About (2S)-3-[5-[5-[(dimethylamino)methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[2-[[4-(dimethylamino)piperidin-1-yl]methyl]-6-fluoro-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-[[4-(dimethylamino)piperidin-1-yl]methyl]-6-fluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid (PubChem CID 170587597) has the molecular formula C45H50F4N6O4 and a molecular weight of 814.93 g/mol. Its IUPAC name is (2S)-3-[5-[5-[(dimethylamino)methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[2-[[4-(dimethylamino)piperidin-1-yl]methyl]-6-fluoro-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-[[4-(dimethylamino)piperidin-1-yl]methyl]-6-fluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid
PubChem CID170587597
Molecular FormulaC45H50F4N6O4
Molecular Weight814.93 g/mol
Exact Mass814.38
IUPAC Name(2S)-3-[5-[5-[(dimethylamino)methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[2-[[4-(dimethylamino)piperidin-1-yl]methyl]-6-fluoro-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)cc5CN5CCC(N(C)C)CC5)C(=O)O)cccc34)nccc12
InChIInChI=1S/C45H50F4N6O4/c1-52(2)25-29-9-6-12-36-34(29)14-17-50-42(36)37-13-7-10-33-28(8-5-11-35(33)37)23-39(44(57)58)51-43(56)41-30(26-54-18-15-31(16-19-54)53(3)4)22-32(24-38(41)46)55-20-21-59-27-40(55)45(47,48)49/h5-14,17,22,24,31,39-40H,15-16,18-21,23,25-27H2,1-4H3,(H,51,56)(H,57,58)/t39-,40+/m0/s1
InChIKeyDQWXQZZCCWQICV-IOLBBIBUSA-N
XLogP6.97
TPSA101.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.93
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-3-[5-[5-[(dimethylamino)methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[2-[[4-(dimethylamino)piperidin-1-yl]methyl]-6-fluoro-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-[[4-(dimethylamino)piperidin-1-yl]methyl]-6-fluoro-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-[[4-(dimethylamino)piperidin-1-yl]methyl]-6-fluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid (CID 170587597) is (2S)-3-[5-[5-[(dimethylamino)methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[2-[[4-(dimethylamino)piperidin-1-yl]methyl]-6-fluoro-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-[[4-(dimethylamino)piperidin-1-yl]methyl]-6-fluoro-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-[[4-(dimethylamino)piperidin-1-yl]methyl]-6-fluoro-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)cc5CN5CCC(N(C)C)CC5)C(=O)O)cccc34)nccc12.
What is the InChIKey of (2S)-3-[5-[5-[(dimethylamino)methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[2-[[4-(dimethylamino)piperidin-1-yl]methyl]-6-fluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid?
The InChIKey is DQWXQZZCCWQICV-IOLBBIBUSA-N. The full InChI is InChI=1S/C45H50F4N6O4/c1-52(2)25-29-9-6-12-36-34(29)14-17-50-42(36)37-13-7-10-33-28(8-5-11-35(33)37)23-39(44(57)58)51-43(56)41-30(26-54-18-15-31(16-19-54)53(3)4)22-32(24-38(41)46)55-20-21-59-27-40(55)45(47,48)49/h5-14,17,22,24,31,39-40H,15-16,18-21,23,25-27H2,1-4H3,(H,51,56)(H,57,58)/t39-,40+/m0/s1.
What are the key properties of (2S)-3-[5-[5-[(dimethylamino)methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[2-[[4-(dimethylamino)piperidin-1-yl]methyl]-6-fluoro-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-[[4-(dimethylamino)piperidin-1-yl]methyl]-6-fluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid has a molecular weight of 814.93 g/mol, XLogP of 6.97, 12 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-[[4-(dimethylamino)piperidin-1-yl]methyl]-6-fluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 170587597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).