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

C35H29F5N4O6 — CID 146614500

IUPAC(2S)-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid
SMILESCOc1c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCOC[C@H]4C(F)(F)F)cc3F)C(=O)O)c3cccnc23)c(=O)n(C)c2ccccc12
InChIInChI=1S/C35H29F5N4O6/c1-43-26-8-4-3-6-21(26)31(49-2)28(33(43)46)22-10-9-18(20-7-5-11-41-30(20)22)14-25(34(47)48)42-32(45)29-23(36)15-19(16-24(29)37)44-12-13-50-17-27(44)35(38,39)40/h3-11,15-16,25,27H,12-14,17H2,1-2H3,(H,42,45)(H,47,48)/t25-,27-/m0/s1
InChIKeyWTVSPESQBPSXAN-BDYUSTAISA-N
MW696.63 g/mol
LogP5.23
Rot. Bonds8

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

(2S)-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid (PubChem CID 146614500) has the molecular formula C35H29F5N4O6 and a molecular weight of 696.63 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid
PubChem CID146614500
Molecular FormulaC35H29F5N4O6
Molecular Weight696.63 g/mol
Exact Mass696.20
IUPAC Name(2S)-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid
SMILESCOc1c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCOC[C@H]4C(F)(F)F)cc3F)C(=O)O)c3cccnc23)c(=O)n(C)c2ccccc12
InChIInChI=1S/C35H29F5N4O6/c1-43-26-8-4-3-6-21(26)31(49-2)28(33(43)46)22-10-9-18(20-7-5-11-41-30(20)22)14-25(34(47)48)42-32(45)29-23(36)15-19(16-24(29)37)44-12-13-50-17-27(44)35(38,39)40/h3-11,15-16,25,27H,12-14,17H2,1-2H3,(H,42,45)(H,47,48)/t25-,27-/m0/s1
InChIKeyWTVSPESQBPSXAN-BDYUSTAISA-N
XLogP5.23
TPSA122.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.63
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-1-methyl-2-oxoquinolin-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-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid?
The IUPAC name of (2S)-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid (CID 146614500) is (2S)-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid?
The canonical SMILES for (2S)-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid is COc1c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCOC[C@H]4C(F)(F)F)cc3F)C(=O)O)c3cccnc23)c(=O)n(C)c2ccccc12.
What is the InChIKey of (2S)-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid?
The InChIKey is WTVSPESQBPSXAN-BDYUSTAISA-N. The full InChI is InChI=1S/C35H29F5N4O6/c1-43-26-8-4-3-6-21(26)31(49-2)28(33(43)46)22-10-9-18(20-7-5-11-41-30(20)22)14-25(34(47)48)42-32(45)29-23(36)15-19(16-24(29)37)44-12-13-50-17-27(44)35(38,39)40/h3-11,15-16,25,27H,12-14,17H2,1-2H3,(H,42,45)(H,47,48)/t25-,27-/m0/s1.
What are the key properties of (2S)-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid?
(2S)-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid has a molecular weight of 696.63 g/mol, XLogP of 5.23, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid is sourced from PubChem (CID 146614500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).