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

C27H23Cl2N3O7S — CID 59327381

IUPAC(3S)-3-amino-4-[[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl-methylsulfonylamino]-4-oxobutanoic acid
SMILESCS(=O)(=O)N(Cc1cccc(-c2ccc3c(N)c(C(=O)c4ccc(Cl)cc4Cl)oc3c2)c1)C(=O)[C@@H](N)CC(=O)O
InChIInChI=1S/C27H23Cl2N3O7S/c1-40(37,38)32(27(36)21(30)12-23(33)34)13-14-3-2-4-15(9-14)16-5-7-19-22(10-16)39-26(24(19)31)25(35)18-8-6-17(28)11-20(18)29/h2-11,21H,12-13,30-31H2,1H3,(H,33,34)/t21-/m0/s1
InChIKeyDQXIMCJRSHSPHH-NRFANRHFSA-N
MW604.47 g/mol
LogP4.31
Rot. Bonds9

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

(3S)-3-amino-4-[[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl-methylsulfonylamino]-4-oxobutanoic acid (PubChem CID 59327381) has the molecular formula C27H23Cl2N3O7S and a molecular weight of 604.47 g/mol. Its IUPAC name is (3S)-3-amino-4-[[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl-methylsulfonylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl-methylsulfonylamino]-4-oxobutanoic acid
PubChem CID59327381
Molecular FormulaC27H23Cl2N3O7S
Molecular Weight604.47 g/mol
Exact Mass603.06
IUPAC Name(3S)-3-amino-4-[[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl-methylsulfonylamino]-4-oxobutanoic acid
SMILESCS(=O)(=O)N(Cc1cccc(-c2ccc3c(N)c(C(=O)c4ccc(Cl)cc4Cl)oc3c2)c1)C(=O)[C@@H](N)CC(=O)O
InChIInChI=1S/C27H23Cl2N3O7S/c1-40(37,38)32(27(36)21(30)12-23(33)34)13-14-3-2-4-15(9-14)16-5-7-19-22(10-16)39-26(24(19)31)25(35)18-8-6-17(28)11-20(18)29/h2-11,21H,12-13,30-31H2,1H3,(H,33,34)/t21-/m0/s1
InChIKeyDQXIMCJRSHSPHH-NRFANRHFSA-N
XLogP4.31
TPSA174.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.47
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl-methylsulfonylamino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl-methylsulfonylamino]-4-oxobutanoic acid (CID 59327381) is (3S)-3-amino-4-[[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl-methylsulfonylamino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl-methylsulfonylamino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl-methylsulfonylamino]-4-oxobutanoic acid is CS(=O)(=O)N(Cc1cccc(-c2ccc3c(N)c(C(=O)c4ccc(Cl)cc4Cl)oc3c2)c1)C(=O)[C@@H](N)CC(=O)O.
What is the InChIKey of (3S)-3-amino-4-[[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl-methylsulfonylamino]-4-oxobutanoic acid?
The InChIKey is DQXIMCJRSHSPHH-NRFANRHFSA-N. The full InChI is InChI=1S/C27H23Cl2N3O7S/c1-40(37,38)32(27(36)21(30)12-23(33)34)13-14-3-2-4-15(9-14)16-5-7-19-22(10-16)39-26(24(19)31)25(35)18-8-6-17(28)11-20(18)29/h2-11,21H,12-13,30-31H2,1H3,(H,33,34)/t21-/m0/s1.
What are the key properties of (3S)-3-amino-4-[[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl-methylsulfonylamino]-4-oxobutanoic acid?
(3S)-3-amino-4-[[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl-methylsulfonylamino]-4-oxobutanoic acid has a molecular weight of 604.47 g/mol, XLogP of 4.31, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl-methylsulfonylamino]-4-oxobutanoic acid is sourced from PubChem (CID 59327381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).