(2R)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid

C32H25N3O6S — CID 68711004

IUPAC(2R)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(Nc1ccc(-c2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2)cc1)c1cc2ccccc2o1
InChIInChI=1S/C32H25N3O6S/c36-31(30-18-22-5-1-4-8-29(22)41-30)34-24-13-9-20(10-14-24)21-11-15-25(16-12-21)42(39,40)35-28(32(37)38)17-23-19-33-27-7-3-2-6-26(23)27/h1-16,18-19,28,33,35H,17H2,(H,34,36)(H,37,38)/t28-/m1/s1
InChIKeyIESHLLZVMATBPB-MUUNZHRXSA-N
MW579.63 g/mol
LogP5.81
Rot. Bonds9

About (2R)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid

(2R)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 68711004) has the molecular formula C32H25N3O6S and a molecular weight of 579.63 g/mol. Its IUPAC name is (2R)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID68711004
Molecular FormulaC32H25N3O6S
Molecular Weight579.63 g/mol
Exact Mass579.15
IUPAC Name(2R)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(Nc1ccc(-c2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2)cc1)c1cc2ccccc2o1
InChIInChI=1S/C32H25N3O6S/c36-31(30-18-22-5-1-4-8-29(22)41-30)34-24-13-9-20(10-14-24)21-11-15-25(16-12-21)42(39,40)35-28(32(37)38)17-23-19-33-27-7-3-2-6-26(23)27/h1-16,18-19,28,33,35H,17H2,(H,34,36)(H,37,38)/t28-/m1/s1
InChIKeyIESHLLZVMATBPB-MUUNZHRXSA-N
XLogP5.81
TPSA141.50 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.63
LogP ≤ 55.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2R)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid (CID 68711004) is (2R)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2R)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2R)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid is O=C(Nc1ccc(-c2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2)cc1)c1cc2ccccc2o1.
What is the InChIKey of (2R)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is IESHLLZVMATBPB-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H25N3O6S/c36-31(30-18-22-5-1-4-8-29(22)41-30)34-24-13-9-20(10-14-24)21-11-15-25(16-12-21)42(39,40)35-28(32(37)38)17-23-19-33-27-7-3-2-6-26(23)27/h1-16,18-19,28,33,35H,17H2,(H,34,36)(H,37,38)/t28-/m1/s1.
What are the key properties of (2R)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid?
(2R)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 579.63 g/mol, XLogP of 5.81, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 68711004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).