benzyl (2S)-4-amino-2-[[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl-methylsulfonylamino]-4-oxobutanoate

C34H29Cl2N3O7S — CID 24798323

IUPACbenzyl (2S)-4-amino-2-[[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl-methylsulfonylamino]-4-oxobutanoate
SMILESCS(=O)(=O)N(Cc1cccc(-c2ccc3c(N)c(C(=O)c4ccc(Cl)cc4Cl)oc3c2)c1)[C@@H](CC(N)=O)C(=O)OCc1ccccc1
InChIInChI=1S/C34H29Cl2N3O7S/c1-47(43,44)39(28(17-30(37)40)34(42)45-19-20-6-3-2-4-7-20)18-21-8-5-9-22(14-21)23-10-12-26-29(15-23)46-33(31(26)38)32(41)25-13-11-24(35)16-27(25)36/h2-16,28H,17-19,38H2,1H3,(H2,37,40)/t28-/m0/s1
InChIKeyXVJMQLLORLXWMM-NDEPHWFRSA-N
MW694.59 g/mol
LogP5.97
Rot. Bonds12

About benzyl (2S)-4-amino-2-[[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl-methylsulfonylamino]-4-oxobutanoate

benzyl (2S)-4-amino-2-[[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl-methylsulfonylamino]-4-oxobutanoate (PubChem CID 24798323) has the molecular formula C34H29Cl2N3O7S and a molecular weight of 694.59 g/mol. Its IUPAC name is benzyl (2S)-4-amino-2-[[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl-methylsulfonylamino]-4-oxobutanoate.

Molecular Properties

Compound Namebenzyl (2S)-4-amino-2-[[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl-methylsulfonylamino]-4-oxobutanoate
PubChem CID24798323
Molecular FormulaC34H29Cl2N3O7S
Molecular Weight694.59 g/mol
Exact Mass693.11
IUPAC Namebenzyl (2S)-4-amino-2-[[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl-methylsulfonylamino]-4-oxobutanoate
SMILESCS(=O)(=O)N(Cc1cccc(-c2ccc3c(N)c(C(=O)c4ccc(Cl)cc4Cl)oc3c2)c1)[C@@H](CC(N)=O)C(=O)OCc1ccccc1
InChIInChI=1S/C34H29Cl2N3O7S/c1-47(43,44)39(28(17-30(37)40)34(42)45-19-20-6-3-2-4-7-20)18-21-8-5-9-22(14-21)23-10-12-26-29(15-23)46-33(31(26)38)32(41)25-13-11-24(35)16-27(25)36/h2-16,28H,17-19,38H2,1H3,(H2,37,40)/t28-/m0/s1
InChIKeyXVJMQLLORLXWMM-NDEPHWFRSA-N
XLogP5.97
TPSA163.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.59
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-4-amino-2-[[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl-methylsulfonylamino]-4-oxobutanoate?
The IUPAC name of benzyl (2S)-4-amino-2-[[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl-methylsulfonylamino]-4-oxobutanoate (CID 24798323) is benzyl (2S)-4-amino-2-[[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl-methylsulfonylamino]-4-oxobutanoate.
What is the SMILES notation for benzyl (2S)-4-amino-2-[[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl-methylsulfonylamino]-4-oxobutanoate?
The canonical SMILES for benzyl (2S)-4-amino-2-[[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl-methylsulfonylamino]-4-oxobutanoate is CS(=O)(=O)N(Cc1cccc(-c2ccc3c(N)c(C(=O)c4ccc(Cl)cc4Cl)oc3c2)c1)[C@@H](CC(N)=O)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-4-amino-2-[[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl-methylsulfonylamino]-4-oxobutanoate?
The InChIKey is XVJMQLLORLXWMM-NDEPHWFRSA-N. The full InChI is InChI=1S/C34H29Cl2N3O7S/c1-47(43,44)39(28(17-30(37)40)34(42)45-19-20-6-3-2-4-7-20)18-21-8-5-9-22(14-21)23-10-12-26-29(15-23)46-33(31(26)38)32(41)25-13-11-24(35)16-27(25)36/h2-16,28H,17-19,38H2,1H3,(H2,37,40)/t28-/m0/s1.
What are the key properties of benzyl (2S)-4-amino-2-[[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl-methylsulfonylamino]-4-oxobutanoate?
benzyl (2S)-4-amino-2-[[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl-methylsulfonylamino]-4-oxobutanoate has a molecular weight of 694.59 g/mol, XLogP of 5.97, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-4-amino-2-[[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl-methylsulfonylamino]-4-oxobutanoate is sourced from PubChem (CID 24798323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).