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

C27H26BrCl2N3O5S — CID 66865079

IUPAC2-[[3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-bromobenzoyl]amino]propanoic acid
SMILESCC(NC(=O)c1cc(Br)cc(NS(=O)(=O)CC2CN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C2)c1)C(=O)O
InChIInChI=1S/C27H26BrCl2N3O5S/c1-16(27(35)36)31-26(34)20-10-21(28)12-24(11-20)32-39(37,38)15-17-13-33(14-17)25(18-2-6-22(29)7-3-18)19-4-8-23(30)9-5-19/h2-12,16-17,25,32H,13-15H2,1H3,(H,31,34)(H,35,36)
InChIKeyGAHVLNLBRQCNTR-UHFFFAOYSA-N
MW655.40 g/mol
LogP5.42
Rot. Bonds10

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

2-[[3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-bromobenzoyl]amino]propanoic acid (PubChem CID 66865079) has the molecular formula C27H26BrCl2N3O5S and a molecular weight of 655.40 g/mol. Its IUPAC name is 2-[[3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-bromobenzoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-bromobenzoyl]amino]propanoic acid
PubChem CID66865079
Molecular FormulaC27H26BrCl2N3O5S
Molecular Weight655.40 g/mol
Exact Mass653.02
IUPAC Name2-[[3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-bromobenzoyl]amino]propanoic acid
SMILESCC(NC(=O)c1cc(Br)cc(NS(=O)(=O)CC2CN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C2)c1)C(=O)O
InChIInChI=1S/C27H26BrCl2N3O5S/c1-16(27(35)36)31-26(34)20-10-21(28)12-24(11-20)32-39(37,38)15-17-13-33(14-17)25(18-2-6-22(29)7-3-18)19-4-8-23(30)9-5-19/h2-12,16-17,25,32H,13-15H2,1H3,(H,31,34)(H,35,36)
InChIKeyGAHVLNLBRQCNTR-UHFFFAOYSA-N
XLogP5.42
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.40
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-bromobenzoyl]amino]propanoic acid?
The IUPAC name of 2-[[3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-bromobenzoyl]amino]propanoic acid (CID 66865079) is 2-[[3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-bromobenzoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-bromobenzoyl]amino]propanoic acid?
The canonical SMILES for 2-[[3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-bromobenzoyl]amino]propanoic acid is CC(NC(=O)c1cc(Br)cc(NS(=O)(=O)CC2CN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C2)c1)C(=O)O.
What is the InChIKey of 2-[[3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-bromobenzoyl]amino]propanoic acid?
The InChIKey is GAHVLNLBRQCNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrCl2N3O5S/c1-16(27(35)36)31-26(34)20-10-21(28)12-24(11-20)32-39(37,38)15-17-13-33(14-17)25(18-2-6-22(29)7-3-18)19-4-8-23(30)9-5-19/h2-12,16-17,25,32H,13-15H2,1H3,(H,31,34)(H,35,36).
What are the key properties of 2-[[3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-bromobenzoyl]amino]propanoic acid?
2-[[3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-bromobenzoyl]amino]propanoic acid has a molecular weight of 655.40 g/mol, XLogP of 5.42, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-bromobenzoyl]amino]propanoic acid is sourced from PubChem (CID 66865079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).