N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]benzamide

C28H30Cl2N4O5S — CID 66864410

IUPACN-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]benzamide
SMILESC[C@@H](O)[C@H](NC(=O)c1cccc(NS(=O)(=O)CC2CN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C2)c1)C(N)=O
InChIInChI=1S/C28H30Cl2N4O5S/c1-17(35)25(27(31)36)32-28(37)21-3-2-4-24(13-21)33-40(38,39)16-18-14-34(15-18)26(19-5-9-22(29)10-6-19)20-7-11-23(30)12-8-20/h2-13,17-18,25-26,33,35H,14-16H2,1H3,(H2,31,36)(H,32,37)/t17-,25+/m1/s1
InChIKeySHRBKJPNNFKIOG-NSYGIPOTSA-N
MW605.54 g/mol
LogP3.42
Rot. Bonds11

About N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]benzamide

N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]benzamide (PubChem CID 66864410) has the molecular formula C28H30Cl2N4O5S and a molecular weight of 605.54 g/mol. Its IUPAC name is N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]benzamide.

Molecular Properties

Compound NameN-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]benzamide
PubChem CID66864410
Molecular FormulaC28H30Cl2N4O5S
Molecular Weight605.54 g/mol
Exact Mass604.13
IUPAC NameN-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]benzamide
SMILESC[C@@H](O)[C@H](NC(=O)c1cccc(NS(=O)(=O)CC2CN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C2)c1)C(N)=O
InChIInChI=1S/C28H30Cl2N4O5S/c1-17(35)25(27(31)36)32-28(37)21-3-2-4-24(13-21)33-40(38,39)16-18-14-34(15-18)26(19-5-9-22(29)10-6-19)20-7-11-23(30)12-8-20/h2-13,17-18,25-26,33,35H,14-16H2,1H3,(H2,31,36)(H,32,37)/t17-,25+/m1/s1
InChIKeySHRBKJPNNFKIOG-NSYGIPOTSA-N
XLogP3.42
TPSA141.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.54
LogP ≤ 53.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

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
3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-N-(2-hydroxyethyl)benzamide
CID 68631269
N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-chlorobenzamide
CID 66864431
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]-5-chlorobenzoic acid
CID 66863753
2-[[3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-cyanobenzoyl]amino]propanoic acid
CID 66864602
(2S)-2-[[3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-cyanobenzoyl]amino]propanoic acid
CID 66864601
1-[1-[bis(4-methylphenyl)methyl]azetidin-3-yl]-N-(3-fluorophenyl)methanesulfonamide
CID 141357554
3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-fluoro-N-(2-pyrazin-2-ylpropyl)benzamide
CID 67241404
N-[(4-chlorophenyl)-thiophen-2-ylmethyl]-3-(methanesulfonamido)benzamide
CID 55751629

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]benzamide?
The IUPAC name of N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]benzamide (CID 66864410) is N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]benzamide.
What is the SMILES notation for N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]benzamide?
The canonical SMILES for N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]benzamide is C[C@@H](O)[C@H](NC(=O)c1cccc(NS(=O)(=O)CC2CN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C2)c1)C(N)=O.
What is the InChIKey of N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]benzamide?
The InChIKey is SHRBKJPNNFKIOG-NSYGIPOTSA-N. The full InChI is InChI=1S/C28H30Cl2N4O5S/c1-17(35)25(27(31)36)32-28(37)21-3-2-4-24(13-21)33-40(38,39)16-18-14-34(15-18)26(19-5-9-22(29)10-6-19)20-7-11-23(30)12-8-20/h2-13,17-18,25-26,33,35H,14-16H2,1H3,(H2,31,36)(H,32,37)/t17-,25+/m1/s1.
What are the key properties of N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]benzamide?
N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]benzamide has a molecular weight of 605.54 g/mol, XLogP of 3.42, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]benzamide is sourced from PubChem (CID 66864410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).