(2S)-2-[[3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-cyanobenzoyl]amino]propanoic acid

C28H26Cl2N4O5S — CID 66864601

IUPAC(2S)-2-[[3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-cyanobenzoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)c1cc(C#N)cc(NS(=O)(=O)CC2CN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C2)c1)C(=O)O
InChIInChI=1S/C28H26Cl2N4O5S/c1-17(28(36)37)32-27(35)22-10-18(13-31)11-25(12-22)33-40(38,39)16-19-14-34(15-19)26(20-2-6-23(29)7-3-20)21-4-8-24(30)9-5-21/h2-12,17,19,26,33H,14-16H2,1H3,(H,32,35)(H,36,37)/t17-/m0/s1
InChIKeyFGXADJSDEACTCC-KRWDZBQOSA-N
MW601.51 g/mol
LogP4.53
Rot. Bonds10

About (2S)-2-[[3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-cyanobenzoyl]amino]propanoic acid

(2S)-2-[[3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-cyanobenzoyl]amino]propanoic acid (PubChem CID 66864601) has the molecular formula C28H26Cl2N4O5S and a molecular weight of 601.51 g/mol. Its IUPAC name is (2S)-2-[[3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-cyanobenzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-cyanobenzoyl]amino]propanoic acid
PubChem CID66864601
Molecular FormulaC28H26Cl2N4O5S
Molecular Weight601.51 g/mol
Exact Mass600.10
IUPAC Name(2S)-2-[[3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-cyanobenzoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)c1cc(C#N)cc(NS(=O)(=O)CC2CN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C2)c1)C(=O)O
InChIInChI=1S/C28H26Cl2N4O5S/c1-17(28(36)37)32-27(35)22-10-18(13-31)11-25(12-22)33-40(38,39)16-19-14-34(15-19)26(20-2-6-23(29)7-3-20)21-4-8-24(30)9-5-21/h2-12,17,19,26,33H,14-16H2,1H3,(H,32,35)(H,36,37)/t17-/m0/s1
InChIKeyFGXADJSDEACTCC-KRWDZBQOSA-N
XLogP4.53
TPSA139.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.51
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-cyanobenzoyl]amino]propanoic acid
CID 66864602
2-[[3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-bromobenzoyl]amino]propanoic acid
CID 66865079
(2S)-2-[[3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-fluorobenzoyl]amino]propanoic acid
CID 66864411
3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]benzamide
CID 66864635
3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-N-(1,3-dihydroxypropan-2-yl)benzamide
CID 68638182
N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]benzamide
CID 66864410
3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-N-(2-hydroxyethyl)benzamide
CID 68631269
N-(1-amino-3-hydroxy-1-oxopropan-2-yl)-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-cyanobenzamide
CID 74952499
3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-fluoro-N-(2-pyrazin-2-ylpropyl)benzamide
CID 67241404
3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-[1-(methylamino)-1-oxopropan-2-yl]benzamide
CID 74951790
1-[1-[bis(4-methylphenyl)methyl]azetidin-3-yl]-N-(3-fluorophenyl)methanesulfonamide
CID 141357554
N-(1-amino-1-oxopropan-2-yl)-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide
CID 74832589

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-cyanobenzoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-cyanobenzoyl]amino]propanoic acid (CID 66864601) is (2S)-2-[[3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-cyanobenzoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-cyanobenzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-cyanobenzoyl]amino]propanoic acid is C[C@H](NC(=O)c1cc(C#N)cc(NS(=O)(=O)CC2CN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C2)c1)C(=O)O.
What is the InChIKey of (2S)-2-[[3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-cyanobenzoyl]amino]propanoic acid?
The InChIKey is FGXADJSDEACTCC-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H26Cl2N4O5S/c1-17(28(36)37)32-27(35)22-10-18(13-31)11-25(12-22)33-40(38,39)16-19-14-34(15-19)26(20-2-6-23(29)7-3-20)21-4-8-24(30)9-5-21/h2-12,17,19,26,33H,14-16H2,1H3,(H,32,35)(H,36,37)/t17-/m0/s1.
What are the key properties of (2S)-2-[[3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-cyanobenzoyl]amino]propanoic acid?
(2S)-2-[[3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-cyanobenzoyl]amino]propanoic acid has a molecular weight of 601.51 g/mol, XLogP of 4.53, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-cyanobenzoyl]amino]propanoic acid is sourced from PubChem (CID 66864601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).