N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-chlorobenzamide

C27H27Cl3N4O5S — CID 66864431

IUPACN-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-chlorobenzamide
SMILESNC(=O)[C@H](CO)NC(=O)c1cc(Cl)cc(NS(=O)(=O)CC2CN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C2)c1
InChIInChI=1S/C27H27Cl3N4O5S/c28-20-5-1-17(2-6-20)25(18-3-7-21(29)8-4-18)34-12-16(13-34)15-40(38,39)33-23-10-19(9-22(30)11-23)27(37)32-24(14-35)26(31)36/h1-11,16,24-25,33,35H,12-15H2,(H2,31,36)(H,32,37)/t24-/m0/s1
InChIKeyGCDVJVGTGCSSNF-DEOSSOPVSA-N
MW625.96 g/mol
LogP3.69
Rot. Bonds11

About N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-chlorobenzamide

N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-chlorobenzamide (PubChem CID 66864431) has the molecular formula C27H27Cl3N4O5S and a molecular weight of 625.96 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-chlorobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-chlorobenzamide
PubChem CID66864431
Molecular FormulaC27H27Cl3N4O5S
Molecular Weight625.96 g/mol
Exact Mass624.08
IUPAC NameN-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-chlorobenzamide
SMILESNC(=O)[C@H](CO)NC(=O)c1cc(Cl)cc(NS(=O)(=O)CC2CN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C2)c1
InChIInChI=1S/C27H27Cl3N4O5S/c28-20-5-1-17(2-6-20)25(18-3-7-21(29)8-4-18)34-12-16(13-34)15-40(38,39)33-23-10-19(9-22(30)11-23)27(37)32-24(14-35)26(31)36/h1-11,16,24-25,33,35H,12-15H2,(H2,31,36)(H,32,37)/t24-/m0/s1
InChIKeyGCDVJVGTGCSSNF-DEOSSOPVSA-N
XLogP3.69
TPSA141.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.96
LogP ≤ 53.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-chlorobenzamide?
The IUPAC name of N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-chlorobenzamide (CID 66864431) is N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-chlorobenzamide.
What is the SMILES notation for N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-chlorobenzamide?
The canonical SMILES for N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-chlorobenzamide is NC(=O)[C@H](CO)NC(=O)c1cc(Cl)cc(NS(=O)(=O)CC2CN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C2)c1.
What is the InChIKey of N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-chlorobenzamide?
The InChIKey is GCDVJVGTGCSSNF-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H27Cl3N4O5S/c28-20-5-1-17(2-6-20)25(18-3-7-21(29)8-4-18)34-12-16(13-34)15-40(38,39)33-23-10-19(9-22(30)11-23)27(37)32-24(14-35)26(31)36/h1-11,16,24-25,33,35H,12-15H2,(H2,31,36)(H,32,37)/t24-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-chlorobenzamide?
N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-chlorobenzamide has a molecular weight of 625.96 g/mol, XLogP of 3.69, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-chlorobenzamide is sourced from PubChem (CID 66864431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).