(2S)-3-methyl-2-[[4-[4-[(3-methyl-4-morpholin-4-yl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid

C31H33N3O7S — CID 11192618

IUPAC(2S)-3-methyl-2-[[4-[4-[(3-methyl-4-morpholin-4-yl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid
SMILESCc1c(C(=O)Nc2ccc(-c3ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc3)cc2)oc2cccc(N3CCOCC3)c12
InChIInChI=1S/C31H33N3O7S/c1-19(2)28(31(36)37)33-42(38,39)24-13-9-22(10-14-24)21-7-11-23(12-8-21)32-30(35)29-20(3)27-25(5-4-6-26(27)41-29)34-15-17-40-18-16-34/h4-14,19,28,33H,15-18H2,1-3H3,(H,32,35)(H,36,37)/t28-/m0/s1
InChIKeyKDBQSPNKNKKPEM-NDEPHWFRSA-N
MW591.69 g/mol
LogP4.88
Rot. Bonds9

About (2S)-3-methyl-2-[[4-[4-[(3-methyl-4-morpholin-4-yl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid

(2S)-3-methyl-2-[[4-[4-[(3-methyl-4-morpholin-4-yl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid (PubChem CID 11192618) has the molecular formula C31H33N3O7S and a molecular weight of 591.69 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[4-[4-[(3-methyl-4-morpholin-4-yl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[4-[4-[(3-methyl-4-morpholin-4-yl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid
PubChem CID11192618
Molecular FormulaC31H33N3O7S
Molecular Weight591.69 g/mol
Exact Mass591.20
IUPAC Name(2S)-3-methyl-2-[[4-[4-[(3-methyl-4-morpholin-4-yl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid
SMILESCc1c(C(=O)Nc2ccc(-c3ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc3)cc2)oc2cccc(N3CCOCC3)c12
InChIInChI=1S/C31H33N3O7S/c1-19(2)28(31(36)37)33-42(38,39)24-13-9-22(10-14-24)21-7-11-23(12-8-21)32-30(35)29-20(3)27-25(5-4-6-26(27)41-29)34-15-17-40-18-16-34/h4-14,19,28,33H,15-18H2,1-3H3,(H,32,35)(H,36,37)/t28-/m0/s1
InChIKeyKDBQSPNKNKKPEM-NDEPHWFRSA-N
XLogP4.88
TPSA138.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.69
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-3-methyl-2-[[4-[4-[(3-methyl-4-morpholin-4-yl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic 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 (2S)-3-methyl-2-[[4-[4-[(3-methyl-4-morpholin-4-yl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[4-[4-[(3-methyl-4-morpholin-4-yl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid (CID 11192618) is (2S)-3-methyl-2-[[4-[4-[(3-methyl-4-morpholin-4-yl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[4-[4-[(3-methyl-4-morpholin-4-yl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[4-[4-[(3-methyl-4-morpholin-4-yl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid is Cc1c(C(=O)Nc2ccc(-c3ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc3)cc2)oc2cccc(N3CCOCC3)c12.
What is the InChIKey of (2S)-3-methyl-2-[[4-[4-[(3-methyl-4-morpholin-4-yl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid?
The InChIKey is KDBQSPNKNKKPEM-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H33N3O7S/c1-19(2)28(31(36)37)33-42(38,39)24-13-9-22(10-14-24)21-7-11-23(12-8-21)32-30(35)29-20(3)27-25(5-4-6-26(27)41-29)34-15-17-40-18-16-34/h4-14,19,28,33H,15-18H2,1-3H3,(H,32,35)(H,36,37)/t28-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[4-[4-[(3-methyl-4-morpholin-4-yl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid?
(2S)-3-methyl-2-[[4-[4-[(3-methyl-4-morpholin-4-yl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid has a molecular weight of 591.69 g/mol, XLogP of 4.88, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[4-[4-[(3-methyl-4-morpholin-4-yl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid is sourced from PubChem (CID 11192618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).