(2R)-2,5-diamino-2-[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonyl-5-oxopentanoic acid

C26H23N3O7S — CID 68715255

IUPAC(2R)-2,5-diamino-2-[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonyl-5-oxopentanoic acid
SMILESNC(=O)CC[C@](N)(C(=O)O)S(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4ccccc4o3)cc2)cc1
InChIInChI=1S/C26H23N3O7S/c27-23(30)13-14-26(28,25(32)33)37(34,35)20-11-7-17(8-12-20)16-5-9-19(10-6-16)29-24(31)22-15-18-3-1-2-4-21(18)36-22/h1-12,15H,13-14,28H2,(H2,27,30)(H,29,31)(H,32,33)/t26-/m1/s1
InChIKeyRPNYUJMBBHAPMK-AREMUKBSSA-N
MW521.55 g/mol
LogP3.13
Rot. Bonds9

About (2R)-2,5-diamino-2-[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonyl-5-oxopentanoic acid

(2R)-2,5-diamino-2-[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonyl-5-oxopentanoic acid (PubChem CID 68715255) has the molecular formula C26H23N3O7S and a molecular weight of 521.55 g/mol. Its IUPAC name is (2R)-2,5-diamino-2-[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonyl-5-oxopentanoic acid.

Molecular Properties

Compound Name(2R)-2,5-diamino-2-[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonyl-5-oxopentanoic acid
PubChem CID68715255
Molecular FormulaC26H23N3O7S
Molecular Weight521.55 g/mol
Exact Mass521.13
IUPAC Name(2R)-2,5-diamino-2-[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonyl-5-oxopentanoic acid
SMILESNC(=O)CC[C@](N)(C(=O)O)S(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4ccccc4o3)cc2)cc1
InChIInChI=1S/C26H23N3O7S/c27-23(30)13-14-26(28,25(32)33)37(34,35)20-11-7-17(8-12-20)16-5-9-19(10-6-16)29-24(31)22-15-18-3-1-2-4-21(18)36-22/h1-12,15H,13-14,28H2,(H2,27,30)(H,29,31)(H,32,33)/t26-/m1/s1
InChIKeyRPNYUJMBBHAPMK-AREMUKBSSA-N
XLogP3.13
TPSA182.79 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.55
LogP ≤ 53.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2R)-2,5-diamino-2-[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonyl-5-oxopentanoic acid with MolForge

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Related Compounds

N-(4-sulfamoylphenyl)-1-benzofuran-2-carboxamide
CID 744283
(2S)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-4,4,4-trideuterio-3-(trideuteriomethyl)butanoic acid
CID 53464760
(2R)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 68710480
N-(4-iodophenyl)-1-benzofuran-2-carboxamide
CID 986281
N-(4-piperidin-1-ylsulfonylphenyl)-1-benzofuran-2-carboxamide
CID 6459741
N-[4-(azepan-1-ylsulfonyl)phenyl]-1-benzofuran-2-carboxamide
CID 9362905
N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]-1-benzofuran-2-carboxamide
CID 26657128
2-[(4-fluorosulfonyloxyphenyl)carbamoyl]-1-benzofuran
CID 146097133
N-[4-(thiophene-2-carbonylamino)phenyl]-1-benzofuran-2-carboxamide
CID 1016193
N-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-1-benzofuran-2-carboxamide
CID 7921841
N-[4-[2-(methoxyamino)-2-oxoethyl]phenyl]-1-benzofuran-2-carboxamide
CID 60572574
N-[4-[(2,4-dichlorobenzoyl)amino]phenyl]-1-benzofuran-2-carboxamide
CID 1107583

Frequently Asked Questions

What is the IUPAC name of (2R)-2,5-diamino-2-[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonyl-5-oxopentanoic acid?
The IUPAC name of (2R)-2,5-diamino-2-[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonyl-5-oxopentanoic acid (CID 68715255) is (2R)-2,5-diamino-2-[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonyl-5-oxopentanoic acid.
What is the SMILES notation for (2R)-2,5-diamino-2-[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonyl-5-oxopentanoic acid?
The canonical SMILES for (2R)-2,5-diamino-2-[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonyl-5-oxopentanoic acid is NC(=O)CC[C@](N)(C(=O)O)S(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4ccccc4o3)cc2)cc1.
What is the InChIKey of (2R)-2,5-diamino-2-[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonyl-5-oxopentanoic acid?
The InChIKey is RPNYUJMBBHAPMK-AREMUKBSSA-N. The full InChI is InChI=1S/C26H23N3O7S/c27-23(30)13-14-26(28,25(32)33)37(34,35)20-11-7-17(8-12-20)16-5-9-19(10-6-16)29-24(31)22-15-18-3-1-2-4-21(18)36-22/h1-12,15H,13-14,28H2,(H2,27,30)(H,29,31)(H,32,33)/t26-/m1/s1.
What are the key properties of (2R)-2,5-diamino-2-[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonyl-5-oxopentanoic acid?
(2R)-2,5-diamino-2-[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonyl-5-oxopentanoic acid has a molecular weight of 521.55 g/mol, XLogP of 3.13, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2,5-diamino-2-[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonyl-5-oxopentanoic acid is sourced from PubChem (CID 68715255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).