(2R)-3-(1H-indol-3-yl)-2-[[4-[(4-propan-2-yloxybenzoyl)amino]phenyl]sulfonylamino]propanoic acid

C27H27N3O6S — CID 71734106

IUPAC(2R)-3-(1H-indol-3-yl)-2-[[4-[(4-propan-2-yloxybenzoyl)amino]phenyl]sulfonylamino]propanoic acid
SMILESCC(C)Oc1ccc(C(=O)Nc2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2)cc1
InChIInChI=1S/C27H27N3O6S/c1-17(2)36-21-11-7-18(8-12-21)26(31)29-20-9-13-22(14-10-20)37(34,35)30-25(27(32)33)15-19-16-28-24-6-4-3-5-23(19)24/h3-14,16-17,25,28,30H,15H2,1-2H3,(H,29,31)(H,32,33)/t25-/m1/s1
InChIKeyGGDZUSVGHHPSCC-RUZDIDTESA-N
MW521.60 g/mol
LogP4.18
Rot. Bonds10

About (2R)-3-(1H-indol-3-yl)-2-[[4-[(4-propan-2-yloxybenzoyl)amino]phenyl]sulfonylamino]propanoic acid

(2R)-3-(1H-indol-3-yl)-2-[[4-[(4-propan-2-yloxybenzoyl)amino]phenyl]sulfonylamino]propanoic acid (PubChem CID 71734106) has the molecular formula C27H27N3O6S and a molecular weight of 521.60 g/mol. Its IUPAC name is (2R)-3-(1H-indol-3-yl)-2-[[4-[(4-propan-2-yloxybenzoyl)amino]phenyl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-(1H-indol-3-yl)-2-[[4-[(4-propan-2-yloxybenzoyl)amino]phenyl]sulfonylamino]propanoic acid
PubChem CID71734106
Molecular FormulaC27H27N3O6S
Molecular Weight521.60 g/mol
Exact Mass521.16
IUPAC Name(2R)-3-(1H-indol-3-yl)-2-[[4-[(4-propan-2-yloxybenzoyl)amino]phenyl]sulfonylamino]propanoic acid
SMILESCC(C)Oc1ccc(C(=O)Nc2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2)cc1
InChIInChI=1S/C27H27N3O6S/c1-17(2)36-21-11-7-18(8-12-21)26(31)29-20-9-13-22(14-10-20)37(34,35)30-25(27(32)33)15-19-16-28-24-6-4-3-5-23(19)24/h3-14,16-17,25,28,30H,15H2,1-2H3,(H,29,31)(H,32,33)/t25-/m1/s1
InChIKeyGGDZUSVGHHPSCC-RUZDIDTESA-N
XLogP4.18
TPSA137.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.60
LogP ≤ 54.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2R)-3-(1H-indol-3-yl)-2-[[4-[(4-propan-2-yloxybenzoyl)amino]phenyl]sulfonylamino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(1H-indol-3-yl)-2-[[4-[(4-propan-2-yloxybenzoyl)amino]phenyl]sulfonylamino]propanoic acid?
The IUPAC name of (2R)-3-(1H-indol-3-yl)-2-[[4-[(4-propan-2-yloxybenzoyl)amino]phenyl]sulfonylamino]propanoic acid (CID 71734106) is (2R)-3-(1H-indol-3-yl)-2-[[4-[(4-propan-2-yloxybenzoyl)amino]phenyl]sulfonylamino]propanoic acid.
What is the SMILES notation for (2R)-3-(1H-indol-3-yl)-2-[[4-[(4-propan-2-yloxybenzoyl)amino]phenyl]sulfonylamino]propanoic acid?
The canonical SMILES for (2R)-3-(1H-indol-3-yl)-2-[[4-[(4-propan-2-yloxybenzoyl)amino]phenyl]sulfonylamino]propanoic acid is CC(C)Oc1ccc(C(=O)Nc2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2)cc1.
What is the InChIKey of (2R)-3-(1H-indol-3-yl)-2-[[4-[(4-propan-2-yloxybenzoyl)amino]phenyl]sulfonylamino]propanoic acid?
The InChIKey is GGDZUSVGHHPSCC-RUZDIDTESA-N. The full InChI is InChI=1S/C27H27N3O6S/c1-17(2)36-21-11-7-18(8-12-21)26(31)29-20-9-13-22(14-10-20)37(34,35)30-25(27(32)33)15-19-16-28-24-6-4-3-5-23(19)24/h3-14,16-17,25,28,30H,15H2,1-2H3,(H,29,31)(H,32,33)/t25-/m1/s1.
What are the key properties of (2R)-3-(1H-indol-3-yl)-2-[[4-[(4-propan-2-yloxybenzoyl)amino]phenyl]sulfonylamino]propanoic acid?
(2R)-3-(1H-indol-3-yl)-2-[[4-[(4-propan-2-yloxybenzoyl)amino]phenyl]sulfonylamino]propanoic acid has a molecular weight of 521.60 g/mol, XLogP of 4.18, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(1H-indol-3-yl)-2-[[4-[(4-propan-2-yloxybenzoyl)amino]phenyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 71734106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).