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

C30H32N2O7S — CID 59788452

IUPAC(2S)-3-methyl-2-[[4-[4-[(3-methyl-4-propan-2-yloxy-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(OC(C)C)c12
InChIInChI=1S/C30H32N2O7S/c1-17(2)27(30(34)35)32-40(36,37)23-15-11-21(12-16-23)20-9-13-22(14-10-20)31-29(33)28-19(5)26-24(38-18(3)4)7-6-8-25(26)39-28/h6-18,27,32H,1-5H3,(H,31,33)(H,34,35)/t27-/m0/s1
InChIKeyYZGJDIVGTBBKLZ-MHZLTWQESA-N
MW564.66 g/mol
LogP5.84
Rot. Bonds10

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

(2S)-3-methyl-2-[[4-[4-[(3-methyl-4-propan-2-yloxy-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid (PubChem CID 59788452) has the molecular formula C30H32N2O7S and a molecular weight of 564.66 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[4-[4-[(3-methyl-4-propan-2-yloxy-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[4-[4-[(3-methyl-4-propan-2-yloxy-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid
PubChem CID59788452
Molecular FormulaC30H32N2O7S
Molecular Weight564.66 g/mol
Exact Mass564.19
IUPAC Name(2S)-3-methyl-2-[[4-[4-[(3-methyl-4-propan-2-yloxy-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(OC(C)C)c12
InChIInChI=1S/C30H32N2O7S/c1-17(2)27(30(34)35)32-40(36,37)23-15-11-21(12-16-23)20-9-13-22(14-10-20)31-29(33)28-19(5)26-24(38-18(3)4)7-6-8-25(26)39-28/h6-18,27,32H,1-5H3,(H,31,33)(H,34,35)/t27-/m0/s1
InChIKeyYZGJDIVGTBBKLZ-MHZLTWQESA-N
XLogP5.84
TPSA134.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.66
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[4-[4-[(4-carbamoyl-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 11421461
2-[[4-[4-[[4-[2-(dimethylamino)ethoxy]-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 68714630
(2S)-3-methyl-2-[[4-[4-[[3-methyl-4-[methyl(methylsulfonyl)amino]-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoic acid
CID 11365532
(2S)-2-[[4-[4-[(4-ethenyl-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 11455399
(2S)-2-[[4-[4-[[4-[(Z)-3-methoxyprop-1-enyl]-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 11250112
(2S)-3-methyl-2-[[4-[4-[(3-methyl-4-pyridin-4-yl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid
CID 11365269
methyl (2S)-2-[[4-[4-[(4-carbamoyl-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoate
CID 148549309
methyl 2-[[4-[4-[[4-[2-(dimethylamino)ethoxy]-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoate
CID 68716439
3-methyl-2-[[4-[4-[[3-methyl-4-(2H-tetrazol-5-yl)-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoic acid
CID 68714102
3-methyl-2-[[4-[4-[[3-methyl-4-(thiophen-2-ylsulfonylamino)-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoic acid
CID 68716204
methyl 3-methyl-2-[[4-[4-[[3-methyl-4-(2-methylpropanoylamino)-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoate
CID 68714704
(2S)-2-[[4-[5-[[4-(methanesulfonamido)-3-methyl-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 11753701

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[4-[4-[(3-methyl-4-propan-2-yloxy-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[4-[4-[(3-methyl-4-propan-2-yloxy-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid (CID 59788452) is (2S)-3-methyl-2-[[4-[4-[(3-methyl-4-propan-2-yloxy-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-propan-2-yloxy-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[4-[4-[(3-methyl-4-propan-2-yloxy-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(OC(C)C)c12.
What is the InChIKey of (2S)-3-methyl-2-[[4-[4-[(3-methyl-4-propan-2-yloxy-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid?
The InChIKey is YZGJDIVGTBBKLZ-MHZLTWQESA-N. The full InChI is InChI=1S/C30H32N2O7S/c1-17(2)27(30(34)35)32-40(36,37)23-15-11-21(12-16-23)20-9-13-22(14-10-20)31-29(33)28-19(5)26-24(38-18(3)4)7-6-8-25(26)39-28/h6-18,27,32H,1-5H3,(H,31,33)(H,34,35)/t27-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[4-[4-[(3-methyl-4-propan-2-yloxy-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid?
(2S)-3-methyl-2-[[4-[4-[(3-methyl-4-propan-2-yloxy-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid has a molecular weight of 564.66 g/mol, XLogP of 5.84, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[4-[4-[(3-methyl-4-propan-2-yloxy-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid is sourced from PubChem (CID 59788452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).