(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-yl]quinolin-5-yl]propanoic acid

C35H31F5N6O6 — CID 146615299

IUPAC(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-yl]quinolin-5-yl]propanoic acid
SMILESCN(C)c1ccc2c(c1)c(=O)n(-c1ccc(C[C@H](NC(=O)c3c(F)cc(N4CCOC[C@@H]4C(F)(F)F)cc3F)C(=O)O)c3cccnc13)c(=O)n2C
InChIInChI=1S/C35H31F5N6O6/c1-43(2)19-7-9-26-22(14-19)32(48)46(34(51)44(26)3)27-8-6-18(21-5-4-10-41-30(21)27)13-25(33(49)50)42-31(47)29-23(36)15-20(16-24(29)37)45-11-12-52-17-28(45)35(38,39)40/h4-10,14-16,25,28H,11-13,17H2,1-3H3,(H,42,47)(H,49,50)/t25-,28+/m0/s1
InChIKeyFOQHHQPWNZJCHO-LBNVMWSVSA-N
MW726.66 g/mol
LogP3.78
Rot. Bonds8

About (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-yl]quinolin-5-yl]propanoic acid

(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-yl]quinolin-5-yl]propanoic acid (PubChem CID 146615299) has the molecular formula C35H31F5N6O6 and a molecular weight of 726.66 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-yl]quinolin-5-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-yl]quinolin-5-yl]propanoic acid
PubChem CID146615299
Molecular FormulaC35H31F5N6O6
Molecular Weight726.66 g/mol
Exact Mass726.22
IUPAC Name(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-yl]quinolin-5-yl]propanoic acid
SMILESCN(C)c1ccc2c(c1)c(=O)n(-c1ccc(C[C@H](NC(=O)c3c(F)cc(N4CCOC[C@@H]4C(F)(F)F)cc3F)C(=O)O)c3cccnc13)c(=O)n2C
InChIInChI=1S/C35H31F5N6O6/c1-43(2)19-7-9-26-22(14-19)32(48)46(34(51)44(26)3)27-8-6-18(21-5-4-10-41-30(21)27)13-25(33(49)50)42-31(47)29-23(36)15-20(16-24(29)37)45-11-12-52-17-28(45)35(38,39)40/h4-10,14-16,25,28H,11-13,17H2,1-3H3,(H,42,47)(H,49,50)/t25-,28+/m0/s1
InChIKeyFOQHHQPWNZJCHO-LBNVMWSVSA-N
XLogP3.78
TPSA139.00 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500726.66
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-yl]quinolin-5-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-yl]quinolin-5-yl]propanoic acid?
The IUPAC name of (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-yl]quinolin-5-yl]propanoic acid (CID 146615299) is (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-yl]quinolin-5-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-yl]quinolin-5-yl]propanoic acid?
The canonical SMILES for (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-yl]quinolin-5-yl]propanoic acid is CN(C)c1ccc2c(c1)c(=O)n(-c1ccc(C[C@H](NC(=O)c3c(F)cc(N4CCOC[C@@H]4C(F)(F)F)cc3F)C(=O)O)c3cccnc13)c(=O)n2C.
What is the InChIKey of (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-yl]quinolin-5-yl]propanoic acid?
The InChIKey is FOQHHQPWNZJCHO-LBNVMWSVSA-N. The full InChI is InChI=1S/C35H31F5N6O6/c1-43(2)19-7-9-26-22(14-19)32(48)46(34(51)44(26)3)27-8-6-18(21-5-4-10-41-30(21)27)13-25(33(49)50)42-31(47)29-23(36)15-20(16-24(29)37)45-11-12-52-17-28(45)35(38,39)40/h4-10,14-16,25,28H,11-13,17H2,1-3H3,(H,42,47)(H,49,50)/t25-,28+/m0/s1.
What are the key properties of (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-yl]quinolin-5-yl]propanoic acid?
(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-yl]quinolin-5-yl]propanoic acid has a molecular weight of 726.66 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-yl]quinolin-5-yl]propanoic acid is sourced from PubChem (CID 146615299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).