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

C37H39F5N4O6 — CID 146615044

IUPAC(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[2,6-dimethoxy-3-methyl-4-(morpholin-4-ylmethyl)phenyl]quinolin-5-yl]propanoic acid
SMILESCC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(OC)cc(CN4CCOCC4)c(C)c3OC)c3ncccc23)C(=O)O)c(F)c1)C(F)(F)F
InChIInChI=1S/C37H39F5N4O6/c1-5-30(37(40,41)42)44-23-17-26(38)32(27(39)18-23)35(47)45-28(36(48)49)15-21-8-9-25(33-24(21)7-6-10-43-33)31-29(50-3)16-22(20(2)34(31)51-4)19-46-11-13-52-14-12-46/h6-10,16-18,28,30,44H,5,11-15,19H2,1-4H3,(H,45,47)(H,48,49)/t28-,30+/m0/s1
InChIKeyAFDNAMAIBNPXIQ-MFMCTBQISA-N
MW730.73 g/mol
LogP6.52
Rot. Bonds13

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

(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[2,6-dimethoxy-3-methyl-4-(morpholin-4-ylmethyl)phenyl]quinolin-5-yl]propanoic acid (PubChem CID 146615044) has the molecular formula C37H39F5N4O6 and a molecular weight of 730.73 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[2,6-dimethoxy-3-methyl-4-(morpholin-4-ylmethyl)phenyl]quinolin-5-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[2,6-dimethoxy-3-methyl-4-(morpholin-4-ylmethyl)phenyl]quinolin-5-yl]propanoic acid
PubChem CID146615044
Molecular FormulaC37H39F5N4O6
Molecular Weight730.73 g/mol
Exact Mass730.28
IUPAC Name(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[2,6-dimethoxy-3-methyl-4-(morpholin-4-ylmethyl)phenyl]quinolin-5-yl]propanoic acid
SMILESCC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(OC)cc(CN4CCOCC4)c(C)c3OC)c3ncccc23)C(=O)O)c(F)c1)C(F)(F)F
InChIInChI=1S/C37H39F5N4O6/c1-5-30(37(40,41)42)44-23-17-26(38)32(27(39)18-23)35(47)45-28(36(48)49)15-21-8-9-25(33-24(21)7-6-10-43-33)31-29(50-3)16-22(20(2)34(31)51-4)19-46-11-13-52-14-12-46/h6-10,16-18,28,30,44H,5,11-15,19H2,1-4H3,(H,45,47)(H,48,49)/t28-,30+/m0/s1
InChIKeyAFDNAMAIBNPXIQ-MFMCTBQISA-N
XLogP6.52
TPSA122.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.73
LogP ≤ 56.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[2,6-dimethoxy-3-methyl-4-(morpholin-4-ylmethyl)phenyl]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-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[2,6-dimethoxy-3-methyl-4-(morpholin-4-ylmethyl)phenyl]quinolin-5-yl]propanoic acid?
The IUPAC name of (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[2,6-dimethoxy-3-methyl-4-(morpholin-4-ylmethyl)phenyl]quinolin-5-yl]propanoic acid (CID 146615044) is (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[2,6-dimethoxy-3-methyl-4-(morpholin-4-ylmethyl)phenyl]quinolin-5-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[2,6-dimethoxy-3-methyl-4-(morpholin-4-ylmethyl)phenyl]quinolin-5-yl]propanoic acid?
The canonical SMILES for (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[2,6-dimethoxy-3-methyl-4-(morpholin-4-ylmethyl)phenyl]quinolin-5-yl]propanoic acid is CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(OC)cc(CN4CCOCC4)c(C)c3OC)c3ncccc23)C(=O)O)c(F)c1)C(F)(F)F.
What is the InChIKey of (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[2,6-dimethoxy-3-methyl-4-(morpholin-4-ylmethyl)phenyl]quinolin-5-yl]propanoic acid?
The InChIKey is AFDNAMAIBNPXIQ-MFMCTBQISA-N. The full InChI is InChI=1S/C37H39F5N4O6/c1-5-30(37(40,41)42)44-23-17-26(38)32(27(39)18-23)35(47)45-28(36(48)49)15-21-8-9-25(33-24(21)7-6-10-43-33)31-29(50-3)16-22(20(2)34(31)51-4)19-46-11-13-52-14-12-46/h6-10,16-18,28,30,44H,5,11-15,19H2,1-4H3,(H,45,47)(H,48,49)/t28-,30+/m0/s1.
What are the key properties of (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[2,6-dimethoxy-3-methyl-4-(morpholin-4-ylmethyl)phenyl]quinolin-5-yl]propanoic acid?
(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[2,6-dimethoxy-3-methyl-4-(morpholin-4-ylmethyl)phenyl]quinolin-5-yl]propanoic acid has a molecular weight of 730.73 g/mol, XLogP of 6.52, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[2,6-dimethoxy-3-methyl-4-(morpholin-4-ylmethyl)phenyl]quinolin-5-yl]propanoic acid is sourced from PubChem (CID 146615044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).