(2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-[(2-methylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid

C40H38F2N4O5 — CID 155037803

IUPAC(2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-[(2-methylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESCc1c(-c2nc3cc(CN4CCC4C)ccc3o2)cccc1-c1cccc(-c2nc3cc(CN4CCC[C@H]4C(=O)O)c(OC(F)F)cc3o2)c1C
InChIInChI=1S/C40H38F2N4O5/c1-22-14-16-45(22)20-25-12-13-34-31(17-25)43-37(49-34)29-9-4-7-27(23(29)2)28-8-5-10-30(24(28)3)38-44-32-18-26(21-46-15-6-11-33(46)39(47)48)35(51-40(41)42)19-36(32)50-38/h4-5,7-10,12-13,17-19,22,33,40H,6,11,14-16,20-21H2,1-3H3,(H,47,48)/t22?,33-/m0/s1
InChIKeyDNFFXRYBJXMILN-HUXBHJFZSA-N
MW692.76 g/mol
LogP8.83
Rot. Bonds10

About (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-[(2-methylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid

(2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-[(2-methylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 155037803) has the molecular formula C40H38F2N4O5 and a molecular weight of 692.76 g/mol. Its IUPAC name is (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-[(2-methylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-[(2-methylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID155037803
Molecular FormulaC40H38F2N4O5
Molecular Weight692.76 g/mol
Exact Mass692.28
IUPAC Name(2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-[(2-methylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESCc1c(-c2nc3cc(CN4CCC4C)ccc3o2)cccc1-c1cccc(-c2nc3cc(CN4CCC[C@H]4C(=O)O)c(OC(F)F)cc3o2)c1C
InChIInChI=1S/C40H38F2N4O5/c1-22-14-16-45(22)20-25-12-13-34-31(17-25)43-37(49-34)29-9-4-7-27(23(29)2)28-8-5-10-30(24(28)3)38-44-32-18-26(21-46-15-6-11-33(46)39(47)48)35(51-40(41)42)19-36(32)50-38/h4-5,7-10,12-13,17-19,22,33,40H,6,11,14-16,20-21H2,1-3H3,(H,47,48)/t22?,33-/m0/s1
InChIKeyDNFFXRYBJXMILN-HUXBHJFZSA-N
XLogP8.83
TPSA105.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.76
LogP ≤ 58.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-[(2-methylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-[(2-methylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-[(2-methylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (CID 155037803) is (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-[(2-methylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-[(2-methylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-[(2-methylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is Cc1c(-c2nc3cc(CN4CCC4C)ccc3o2)cccc1-c1cccc(-c2nc3cc(CN4CCC[C@H]4C(=O)O)c(OC(F)F)cc3o2)c1C.
What is the InChIKey of (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-[(2-methylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is DNFFXRYBJXMILN-HUXBHJFZSA-N. The full InChI is InChI=1S/C40H38F2N4O5/c1-22-14-16-45(22)20-25-12-13-34-31(17-25)43-37(49-34)29-9-4-7-27(23(29)2)28-8-5-10-30(24(28)3)38-44-32-18-26(21-46-15-6-11-33(46)39(47)48)35(51-40(41)42)19-36(32)50-38/h4-5,7-10,12-13,17-19,22,33,40H,6,11,14-16,20-21H2,1-3H3,(H,47,48)/t22?,33-/m0/s1.
What are the key properties of (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-[(2-methylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-[(2-methylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 692.76 g/mol, XLogP of 8.83, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-[(2-methylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 155037803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).