2-amino-4-methylpentanoic acid;3-methyl-2-[[4-[4-[(4-phenylmethoxy-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid

C39H43N3O9S — CID 174462467

IUPAC2-amino-4-methylpentanoic acid;3-methyl-2-[[4-[4-[(4-phenylmethoxy-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid
SMILESCC(C)C(NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4c(OCc5ccccc5)cccc4o3)cc2)cc1)C(=O)O.CC(C)CC(N)C(=O)O
InChIInChI=1S/C33H30N2O7S.C6H13NO2/c1-21(2)31(33(37)38)35-43(39,40)26-17-13-24(14-18-26)23-11-15-25(16-12-23)34-32(36)30-19-27-28(9-6-10-29(27)42-30)41-20-22-7-4-3-5-8-22;1-4(2)3-5(7)6(8)9/h3-19,21,31,35H,20H2,1-2H3,(H,34,36)(H,37,38);4-5H,3,7H2,1-2H3,(H,8,9)
InChIKeyLZBGXXVENPMSRE-UHFFFAOYSA-N
MW729.85 g/mol
LogP6.76
Rot. Bonds14

About 2-amino-4-methylpentanoic acid;3-methyl-2-[[4-[4-[(4-phenylmethoxy-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid

2-amino-4-methylpentanoic acid;3-methyl-2-[[4-[4-[(4-phenylmethoxy-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid (PubChem CID 174462467) has the molecular formula C39H43N3O9S and a molecular weight of 729.85 g/mol. Its IUPAC name is 2-amino-4-methylpentanoic acid;3-methyl-2-[[4-[4-[(4-phenylmethoxy-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name2-amino-4-methylpentanoic acid;3-methyl-2-[[4-[4-[(4-phenylmethoxy-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid
PubChem CID174462467
Molecular FormulaC39H43N3O9S
Molecular Weight729.85 g/mol
Exact Mass729.27
IUPAC Name2-amino-4-methylpentanoic acid;3-methyl-2-[[4-[4-[(4-phenylmethoxy-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid
SMILESCC(C)C(NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4c(OCc5ccccc5)cccc4o3)cc2)cc1)C(=O)O.CC(C)CC(N)C(=O)O
InChIInChI=1S/C33H30N2O7S.C6H13NO2/c1-21(2)31(33(37)38)35-43(39,40)26-17-13-24(14-18-26)23-11-15-25(16-12-23)34-32(36)30-19-27-28(9-6-10-29(27)42-30)41-20-22-7-4-3-5-8-22;1-4(2)3-5(7)6(8)9/h3-19,21,31,35H,20H2,1-2H3,(H,34,36)(H,37,38);4-5H,3,7H2,1-2H3,(H,8,9)
InChIKeyLZBGXXVENPMSRE-UHFFFAOYSA-N
XLogP6.76
TPSA198.26 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.85
LogP ≤ 56.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methylpentanoic acid;3-methyl-2-[[4-[4-[(4-phenylmethoxy-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid?
The IUPAC name of 2-amino-4-methylpentanoic acid;3-methyl-2-[[4-[4-[(4-phenylmethoxy-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid (CID 174462467) is 2-amino-4-methylpentanoic acid;3-methyl-2-[[4-[4-[(4-phenylmethoxy-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid.
What is the SMILES notation for 2-amino-4-methylpentanoic acid;3-methyl-2-[[4-[4-[(4-phenylmethoxy-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid?
The canonical SMILES for 2-amino-4-methylpentanoic acid;3-methyl-2-[[4-[4-[(4-phenylmethoxy-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid is CC(C)C(NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4c(OCc5ccccc5)cccc4o3)cc2)cc1)C(=O)O.CC(C)CC(N)C(=O)O.
What is the InChIKey of 2-amino-4-methylpentanoic acid;3-methyl-2-[[4-[4-[(4-phenylmethoxy-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid?
The InChIKey is LZBGXXVENPMSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N2O7S.C6H13NO2/c1-21(2)31(33(37)38)35-43(39,40)26-17-13-24(14-18-26)23-11-15-25(16-12-23)34-32(36)30-19-27-28(9-6-10-29(27)42-30)41-20-22-7-4-3-5-8-22;1-4(2)3-5(7)6(8)9/h3-19,21,31,35H,20H2,1-2H3,(H,34,36)(H,37,38);4-5H,3,7H2,1-2H3,(H,8,9).
What are the key properties of 2-amino-4-methylpentanoic acid;3-methyl-2-[[4-[4-[(4-phenylmethoxy-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid?
2-amino-4-methylpentanoic acid;3-methyl-2-[[4-[4-[(4-phenylmethoxy-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid has a molecular weight of 729.85 g/mol, XLogP of 6.76, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methylpentanoic acid;3-methyl-2-[[4-[4-[(4-phenylmethoxy-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid is sourced from PubChem (CID 174462467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).