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

C34H29Cl2N3O7S — CID 59327385

IUPACbenzyl (3S)-3-amino-4-[[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(=O)[C@@H](N)CC(=O)OCc1ccccc1
InChIInChI=1S/C34H29Cl2N3O7S/c1-47(43,44)39(34(42)28(37)17-30(40)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,17-19,37-38H2,1H3/t28-/m0/s1
InChIKeyFRNSLVMAWSCEDO-NDEPHWFRSA-N
MW694.59 g/mol
LogP5.97
Rot. Bonds11

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

benzyl (3S)-3-amino-4-[[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl-methylsulfonylamino]-4-oxobutanoate (PubChem CID 59327385) has the molecular formula C34H29Cl2N3O7S and a molecular weight of 694.59 g/mol. Its IUPAC name is benzyl (3S)-3-amino-4-[[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl-methylsulfonylamino]-4-oxobutanoate.

Molecular Properties

Compound Namebenzyl (3S)-3-amino-4-[[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl-methylsulfonylamino]-4-oxobutanoate
PubChem CID59327385
Molecular FormulaC34H29Cl2N3O7S
Molecular Weight694.59 g/mol
Exact Mass693.11
IUPAC Namebenzyl (3S)-3-amino-4-[[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(=O)[C@@H](N)CC(=O)OCc1ccccc1
InChIInChI=1S/C34H29Cl2N3O7S/c1-47(43,44)39(34(42)28(37)17-30(40)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,17-19,37-38H2,1H3/t28-/m0/s1
InChIKeyFRNSLVMAWSCEDO-NDEPHWFRSA-N
XLogP5.97
TPSA163.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.59
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-amino-4-[[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl-methylsulfonylamino]-4-oxobutanoate?
The IUPAC name of benzyl (3S)-3-amino-4-[[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl-methylsulfonylamino]-4-oxobutanoate (CID 59327385) is benzyl (3S)-3-amino-4-[[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl-methylsulfonylamino]-4-oxobutanoate.
What is the SMILES notation for benzyl (3S)-3-amino-4-[[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl-methylsulfonylamino]-4-oxobutanoate?
The canonical SMILES for benzyl (3S)-3-amino-4-[[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(=O)[C@@H](N)CC(=O)OCc1ccccc1.
What is the InChIKey of benzyl (3S)-3-amino-4-[[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl-methylsulfonylamino]-4-oxobutanoate?
The InChIKey is FRNSLVMAWSCEDO-NDEPHWFRSA-N. The full InChI is InChI=1S/C34H29Cl2N3O7S/c1-47(43,44)39(34(42)28(37)17-30(40)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,17-19,37-38H2,1H3/t28-/m0/s1.
What are the key properties of benzyl (3S)-3-amino-4-[[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl-methylsulfonylamino]-4-oxobutanoate?
benzyl (3S)-3-amino-4-[[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, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-amino-4-[[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl-methylsulfonylamino]-4-oxobutanoate is sourced from PubChem (CID 59327385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).