(2S)-2-[[2,6-difluoro-4-[(3R)-3-phenylmorpholin-4-yl]benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid

C41H32F5N3O5 — CID 170587190

IUPAC(2S)-2-[[2,6-difluoro-4-[(3R)-3-phenylmorpholin-4-yl]benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
SMILESCn1c(=O)c(-c2cccc3c(C[C@H](NC(=O)c4c(F)cc(N5CCOC[C@H]5c5ccccc5)cc4F)C(=O)O)cccc23)c(C(F)(F)F)c2ccccc21
InChIInChI=1S/C41H32F5N3O5/c1-48-33-16-6-5-12-29(33)37(41(44,45)46)35(39(48)51)28-15-8-13-26-24(11-7-14-27(26)28)19-32(40(52)53)47-38(50)36-30(42)20-25(21-31(36)43)49-17-18-54-22-34(49)23-9-3-2-4-10-23/h2-16,20-21,32,34H,17-19,22H2,1H3,(H,47,50)(H,52,53)/t32-,34-/m0/s1
InChIKeyFKVWOWSJFXYYDS-TWJUONSBSA-N
MW741.71 g/mol
LogP7.66
Rot. Bonds8

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

(2S)-2-[[2,6-difluoro-4-[(3R)-3-phenylmorpholin-4-yl]benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid (PubChem CID 170587190) has the molecular formula C41H32F5N3O5 and a molecular weight of 741.71 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-[(3R)-3-phenylmorpholin-4-yl]benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2,6-difluoro-4-[(3R)-3-phenylmorpholin-4-yl]benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
PubChem CID170587190
Molecular FormulaC41H32F5N3O5
Molecular Weight741.71 g/mol
Exact Mass741.23
IUPAC Name(2S)-2-[[2,6-difluoro-4-[(3R)-3-phenylmorpholin-4-yl]benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
SMILESCn1c(=O)c(-c2cccc3c(C[C@H](NC(=O)c4c(F)cc(N5CCOC[C@H]5c5ccccc5)cc4F)C(=O)O)cccc23)c(C(F)(F)F)c2ccccc21
InChIInChI=1S/C41H32F5N3O5/c1-48-33-16-6-5-12-29(33)37(41(44,45)46)35(39(48)51)28-15-8-13-26-24(11-7-14-27(26)28)19-32(40(52)53)47-38(50)36-30(42)20-25(21-31(36)43)49-17-18-54-22-34(49)23-9-3-2-4-10-23/h2-16,20-21,32,34H,17-19,22H2,1H3,(H,47,50)(H,52,53)/t32-,34-/m0/s1
InChIKeyFKVWOWSJFXYYDS-TWJUONSBSA-N
XLogP7.66
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.71
LogP ≤ 57.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[2,6-difluoro-4-[(3R)-3-phenylmorpholin-4-yl]benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-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-phenylmorpholin-4-yl]benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid?
The IUPAC name of (2S)-2-[[2,6-difluoro-4-[(3R)-3-phenylmorpholin-4-yl]benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid (CID 170587190) is (2S)-2-[[2,6-difluoro-4-[(3R)-3-phenylmorpholin-4-yl]benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2,6-difluoro-4-[(3R)-3-phenylmorpholin-4-yl]benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid?
The canonical SMILES for (2S)-2-[[2,6-difluoro-4-[(3R)-3-phenylmorpholin-4-yl]benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid is Cn1c(=O)c(-c2cccc3c(C[C@H](NC(=O)c4c(F)cc(N5CCOC[C@H]5c5ccccc5)cc4F)C(=O)O)cccc23)c(C(F)(F)F)c2ccccc21.
What is the InChIKey of (2S)-2-[[2,6-difluoro-4-[(3R)-3-phenylmorpholin-4-yl]benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid?
The InChIKey is FKVWOWSJFXYYDS-TWJUONSBSA-N. The full InChI is InChI=1S/C41H32F5N3O5/c1-48-33-16-6-5-12-29(33)37(41(44,45)46)35(39(48)51)28-15-8-13-26-24(11-7-14-27(26)28)19-32(40(52)53)47-38(50)36-30(42)20-25(21-31(36)43)49-17-18-54-22-34(49)23-9-3-2-4-10-23/h2-16,20-21,32,34H,17-19,22H2,1H3,(H,47,50)(H,52,53)/t32-,34-/m0/s1.
What are the key properties of (2S)-2-[[2,6-difluoro-4-[(3R)-3-phenylmorpholin-4-yl]benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid?
(2S)-2-[[2,6-difluoro-4-[(3R)-3-phenylmorpholin-4-yl]benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid has a molecular weight of 741.71 g/mol, XLogP of 7.66, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2,6-difluoro-4-[(3R)-3-phenylmorpholin-4-yl]benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid is sourced from PubChem (CID 170587190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).