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

C40H37ClF2N4O5 — CID 155037784

IUPAC(2S)-1-[[2-[3-[2-chloro-3-[6-[(3,3-dimethylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]phenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESCc1c(-c2nc3cc(CN4CCC[C@H]4C(=O)O)c(OC(F)F)cc3o2)cccc1-c1cccc(-c2nc3ccc(CN4CC(C)(C)C4)cc3o2)c1Cl
InChIInChI=1S/C40H37ClF2N4O5/c1-22-25(27-9-5-10-28(35(27)41)37-44-29-13-12-23(15-33(29)50-37)18-46-20-40(2,3)21-46)7-4-8-26(22)36-45-30-16-24(19-47-14-6-11-31(47)38(48)49)32(52-39(42)43)17-34(30)51-36/h4-5,7-10,12-13,15-17,31,39H,6,11,14,18-21H2,1-3H3,(H,48,49)/t31-/m0/s1
InChIKeyLPXTZUJHVNLRIV-HKBQPEDESA-N
MW727.21 g/mol
LogP9.42
Rot. Bonds10

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

(2S)-1-[[2-[3-[2-chloro-3-[6-[(3,3-dimethylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]phenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 155037784) has the molecular formula C40H37ClF2N4O5 and a molecular weight of 727.21 g/mol. Its IUPAC name is (2S)-1-[[2-[3-[2-chloro-3-[6-[(3,3-dimethylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]phenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[2-[3-[2-chloro-3-[6-[(3,3-dimethylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]phenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID155037784
Molecular FormulaC40H37ClF2N4O5
Molecular Weight727.21 g/mol
Exact Mass726.24
IUPAC Name(2S)-1-[[2-[3-[2-chloro-3-[6-[(3,3-dimethylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]phenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESCc1c(-c2nc3cc(CN4CCC[C@H]4C(=O)O)c(OC(F)F)cc3o2)cccc1-c1cccc(-c2nc3ccc(CN4CC(C)(C)C4)cc3o2)c1Cl
InChIInChI=1S/C40H37ClF2N4O5/c1-22-25(27-9-5-10-28(35(27)41)37-44-29-13-12-23(15-33(29)50-37)18-46-20-40(2,3)21-46)7-4-8-26(22)36-45-30-16-24(19-47-14-6-11-31(47)38(48)49)32(52-39(42)43)17-34(30)51-36/h4-5,7-10,12-13,15-17,31,39H,6,11,14,18-21H2,1-3H3,(H,48,49)/t31-/m0/s1
InChIKeyLPXTZUJHVNLRIV-HKBQPEDESA-N
XLogP9.42
TPSA105.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.21
LogP ≤ 59.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S)-1-[[2-[3-[2-chloro-3-[6-[(3,3-dimethylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]phenyl]-2-methylphenyl]-6-(difluoromethoxy)-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-[[2-[3-[2-chloro-3-[6-[(3,3-dimethylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]phenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[2-[3-[2-chloro-3-[6-[(3,3-dimethylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]phenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (CID 155037784) is (2S)-1-[[2-[3-[2-chloro-3-[6-[(3,3-dimethylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]phenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[2-[3-[2-chloro-3-[6-[(3,3-dimethylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]phenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[2-[3-[2-chloro-3-[6-[(3,3-dimethylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]phenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is Cc1c(-c2nc3cc(CN4CCC[C@H]4C(=O)O)c(OC(F)F)cc3o2)cccc1-c1cccc(-c2nc3ccc(CN4CC(C)(C)C4)cc3o2)c1Cl.
What is the InChIKey of (2S)-1-[[2-[3-[2-chloro-3-[6-[(3,3-dimethylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]phenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is LPXTZUJHVNLRIV-HKBQPEDESA-N. The full InChI is InChI=1S/C40H37ClF2N4O5/c1-22-25(27-9-5-10-28(35(27)41)37-44-29-13-12-23(15-33(29)50-37)18-46-20-40(2,3)21-46)7-4-8-26(22)36-45-30-16-24(19-47-14-6-11-31(47)38(48)49)32(52-39(42)43)17-34(30)51-36/h4-5,7-10,12-13,15-17,31,39H,6,11,14,18-21H2,1-3H3,(H,48,49)/t31-/m0/s1.
What are the key properties of (2S)-1-[[2-[3-[2-chloro-3-[6-[(3,3-dimethylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]phenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[[2-[3-[2-chloro-3-[6-[(3,3-dimethylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]phenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 727.21 g/mol, XLogP of 9.42, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[2-[3-[2-chloro-3-[6-[(3,3-dimethylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]phenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 155037784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).