N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide

C29H31Cl2FN4O4S — CID 42636014

IUPACN-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide
SMILESCC(C)[C@H](NC(=O)c1cc(F)cc(N(C2CN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C2)S(C)(=O)=O)c1)C(N)=O
InChIInChI=1S/C29H31Cl2FN4O4S/c1-17(2)26(28(33)37)34-29(38)20-12-23(32)14-24(13-20)36(41(3,39)40)25-15-35(16-25)27(18-4-8-21(30)9-5-18)19-6-10-22(31)11-7-19/h4-14,17,25-27H,15-16H2,1-3H3,(H2,33,37)(H,34,38)/t26-/m0/s1
InChIKeyGQWLXFSWRSWUJQ-SANMLTNESA-N
MW621.56 g/mol
LogP4.61
Rot. Bonds10

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

N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide (PubChem CID 42636014) has the molecular formula C29H31Cl2FN4O4S and a molecular weight of 621.56 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide
PubChem CID42636014
Molecular FormulaC29H31Cl2FN4O4S
Molecular Weight621.56 g/mol
Exact Mass620.14
IUPAC NameN-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide
SMILESCC(C)[C@H](NC(=O)c1cc(F)cc(N(C2CN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C2)S(C)(=O)=O)c1)C(N)=O
InChIInChI=1S/C29H31Cl2FN4O4S/c1-17(2)26(28(33)37)34-29(38)20-12-23(32)14-24(13-20)36(41(3,39)40)25-15-35(16-25)27(18-4-8-21(30)9-5-18)19-6-10-22(31)11-7-19/h4-14,17,25-27H,15-16H2,1-3H3,(H2,33,37)(H,34,38)/t26-/m0/s1
InChIKeyGQWLXFSWRSWUJQ-SANMLTNESA-N
XLogP4.61
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.56
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide?
The IUPAC name of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide (CID 42636014) is N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide.
What is the SMILES notation for N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide?
The canonical SMILES for N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide is CC(C)[C@H](NC(=O)c1cc(F)cc(N(C2CN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C2)S(C)(=O)=O)c1)C(N)=O.
What is the InChIKey of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide?
The InChIKey is GQWLXFSWRSWUJQ-SANMLTNESA-N. The full InChI is InChI=1S/C29H31Cl2FN4O4S/c1-17(2)26(28(33)37)34-29(38)20-12-23(32)14-24(13-20)36(41(3,39)40)25-15-35(16-25)27(18-4-8-21(30)9-5-18)19-6-10-22(31)11-7-19/h4-14,17,25-27H,15-16H2,1-3H3,(H2,33,37)(H,34,38)/t26-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide?
N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide has a molecular weight of 621.56 g/mol, XLogP of 4.61, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide is sourced from PubChem (CID 42636014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).