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

C34H27F5N4O5 — CID 146567105

IUPAC(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid
SMILESCn1c(=O)c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCOC[C@@H]4C(F)(F)F)cc3F)C(=O)O)c3cccnc23)cc2ccccc21
InChIInChI=1S/C34H27F5N4O5/c1-42-27-7-3-2-5-19(27)13-23(32(42)45)22-9-8-18(21-6-4-10-40-30(21)22)14-26(33(46)47)41-31(44)29-24(35)15-20(16-25(29)36)43-11-12-48-17-28(43)34(37,38)39/h2-10,13,15-16,26,28H,11-12,14,17H2,1H3,(H,41,44)(H,46,47)/t26-,28+/m0/s1
InChIKeyLSAMCMFNRPDEEH-XTEPFMGCSA-N
MW666.60 g/mol
LogP5.23
Rot. Bonds7

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

(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid (PubChem CID 146567105) has the molecular formula C34H27F5N4O5 and a molecular weight of 666.60 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2-oxoquinolin-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-(1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid
PubChem CID146567105
Molecular FormulaC34H27F5N4O5
Molecular Weight666.60 g/mol
Exact Mass666.19
IUPAC Name(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid
SMILESCn1c(=O)c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCOC[C@@H]4C(F)(F)F)cc3F)C(=O)O)c3cccnc23)cc2ccccc21
InChIInChI=1S/C34H27F5N4O5/c1-42-27-7-3-2-5-19(27)13-23(32(42)45)22-9-8-18(21-6-4-10-40-30(21)22)14-26(33(46)47)41-31(44)29-24(35)15-20(16-25(29)36)43-11-12-48-17-28(43)34(37,38)39/h2-10,13,15-16,26,28H,11-12,14,17H2,1H3,(H,41,44)(H,46,47)/t26-,28+/m0/s1
InChIKeyLSAMCMFNRPDEEH-XTEPFMGCSA-N
XLogP5.23
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.60
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(1-methyl-2-oxoquinolin-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-(1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid (CID 146567105) is (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2-oxoquinolin-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-(1-methyl-2-oxoquinolin-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-(1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid is Cn1c(=O)c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCOC[C@@H]4C(F)(F)F)cc3F)C(=O)O)c3cccnc23)cc2ccccc21.
What is the InChIKey of (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid?
The InChIKey is LSAMCMFNRPDEEH-XTEPFMGCSA-N. The full InChI is InChI=1S/C34H27F5N4O5/c1-42-27-7-3-2-5-19(27)13-23(32(42)45)22-9-8-18(21-6-4-10-40-30(21)22)14-26(33(46)47)41-31(44)29-24(35)15-20(16-25(29)36)43-11-12-48-17-28(43)34(37,38)39/h2-10,13,15-16,26,28H,11-12,14,17H2,1H3,(H,41,44)(H,46,47)/t26-,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-(1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid?
(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid has a molecular weight of 666.60 g/mol, XLogP of 5.23, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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-(1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid is sourced from PubChem (CID 146567105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).