(2S)-2-[[4-[4-[(4-acetamido-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid

C29H29N3O7S — CID 11753351

IUPAC(2S)-2-[[4-[4-[(4-acetamido-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(=O)Nc1cccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc4)cc3)c(C)c12
InChIInChI=1S/C29H29N3O7S/c1-16(2)26(29(35)36)32-40(37,38)22-14-10-20(11-15-22)19-8-12-21(13-9-19)31-28(34)27-17(3)25-23(30-18(4)33)6-5-7-24(25)39-27/h5-16,26,32H,1-4H3,(H,30,33)(H,31,34)(H,35,36)/t26-/m0/s1
InChIKeyTVMGXYGVVFPAHO-SANMLTNESA-N
MW563.63 g/mol
LogP5.01
Rot. Bonds9

About (2S)-2-[[4-[4-[(4-acetamido-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid

(2S)-2-[[4-[4-[(4-acetamido-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 11753351) has the molecular formula C29H29N3O7S and a molecular weight of 563.63 g/mol. Its IUPAC name is (2S)-2-[[4-[4-[(4-acetamido-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[4-[(4-acetamido-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
PubChem CID11753351
Molecular FormulaC29H29N3O7S
Molecular Weight563.63 g/mol
Exact Mass563.17
IUPAC Name(2S)-2-[[4-[4-[(4-acetamido-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(=O)Nc1cccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc4)cc3)c(C)c12
InChIInChI=1S/C29H29N3O7S/c1-16(2)26(29(35)36)32-40(37,38)22-14-10-20(11-15-22)19-8-12-21(13-9-19)31-28(34)27-17(3)25-23(30-18(4)33)6-5-7-24(25)39-27/h5-16,26,32H,1-4H3,(H,30,33)(H,31,34)(H,35,36)/t26-/m0/s1
InChIKeyTVMGXYGVVFPAHO-SANMLTNESA-N
XLogP5.01
TPSA154.81 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.63
LogP ≤ 55.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[4-[(4-acetamido-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[4-[4-[(4-acetamido-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid (CID 11753351) is (2S)-2-[[4-[4-[(4-acetamido-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[4-[(4-acetamido-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[4-[(4-acetamido-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid is CC(=O)Nc1cccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc4)cc3)c(C)c12.
What is the InChIKey of (2S)-2-[[4-[4-[(4-acetamido-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The InChIKey is TVMGXYGVVFPAHO-SANMLTNESA-N. The full InChI is InChI=1S/C29H29N3O7S/c1-16(2)26(29(35)36)32-40(37,38)22-14-10-20(11-15-22)19-8-12-21(13-9-19)31-28(34)27-17(3)25-23(30-18(4)33)6-5-7-24(25)39-27/h5-16,26,32H,1-4H3,(H,30,33)(H,31,34)(H,35,36)/t26-/m0/s1.
What are the key properties of (2S)-2-[[4-[4-[(4-acetamido-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
(2S)-2-[[4-[4-[(4-acetamido-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid has a molecular weight of 563.63 g/mol, XLogP of 5.01, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[4-[(4-acetamido-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 11753351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).