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

C41H40F2N4O5 — CID 155037799

IUPAC(2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-[(3,3-dimethylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESCc1c(-c2nc3ccc(CN4CC(C)(C)C4)cc3o2)cccc1-c1cccc(-c2nc3cc(CN4CCC[C@H]4C(=O)O)c(OC(F)F)cc3o2)c1C
InChIInChI=1S/C41H40F2N4O5/c1-23-27(8-5-10-29(23)37-44-31-14-13-25(16-35(31)50-37)19-46-21-41(3,4)22-46)28-9-6-11-30(24(28)2)38-45-32-17-26(20-47-15-7-12-33(47)39(48)49)34(52-40(42)43)18-36(32)51-38/h5-6,8-11,13-14,16-18,33,40H,7,12,15,19-22H2,1-4H3,(H,48,49)/t33-/m0/s1
InChIKeyDIWZXNZIWJYJAG-XIFFEERXSA-N
MW706.79 g/mol
LogP9.08
Rot. Bonds10

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

(2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-[(3,3-dimethylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 155037799) has the molecular formula C41H40F2N4O5 and a molecular weight of 706.79 g/mol. Its IUPAC name is (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-[(3,3-dimethylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-[(3,3-dimethylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID155037799
Molecular FormulaC41H40F2N4O5
Molecular Weight706.79 g/mol
Exact Mass706.30
IUPAC Name(2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-[(3,3-dimethylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESCc1c(-c2nc3ccc(CN4CC(C)(C)C4)cc3o2)cccc1-c1cccc(-c2nc3cc(CN4CCC[C@H]4C(=O)O)c(OC(F)F)cc3o2)c1C
InChIInChI=1S/C41H40F2N4O5/c1-23-27(8-5-10-29(23)37-44-31-14-13-25(16-35(31)50-37)19-46-21-41(3,4)22-46)28-9-6-11-30(24(28)2)38-45-32-17-26(20-47-15-7-12-33(47)39(48)49)34(52-40(42)43)18-36(32)51-38/h5-6,8-11,13-14,16-18,33,40H,7,12,15,19-22H2,1-4H3,(H,48,49)/t33-/m0/s1
InChIKeyDIWZXNZIWJYJAG-XIFFEERXSA-N
XLogP9.08
TPSA105.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.79
LogP ≤ 59.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-[(3,3-dimethylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-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-[3-[3-[6-[(3,3-dimethylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-[(3,3-dimethylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (CID 155037799) is (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-[(3,3-dimethylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-[(3,3-dimethylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-[(3,3-dimethylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is Cc1c(-c2nc3ccc(CN4CC(C)(C)C4)cc3o2)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-[3-[3-[6-[(3,3-dimethylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is DIWZXNZIWJYJAG-XIFFEERXSA-N. The full InChI is InChI=1S/C41H40F2N4O5/c1-23-27(8-5-10-29(23)37-44-31-14-13-25(16-35(31)50-37)19-46-21-41(3,4)22-46)28-9-6-11-30(24(28)2)38-45-32-17-26(20-47-15-7-12-33(47)39(48)49)34(52-40(42)43)18-36(32)51-38/h5-6,8-11,13-14,16-18,33,40H,7,12,15,19-22H2,1-4H3,(H,48,49)/t33-/m0/s1.
What are the key properties of (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-[(3,3-dimethylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-[(3,3-dimethylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 706.79 g/mol, XLogP of 9.08, 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-[3-[3-[6-[(3,3-dimethylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 155037799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).