2-[4-[4-[[4-(3-hydroxypropyl)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]-N-sulfinoanilino]-3-methylbutanoic acid

C30H32N2O7S — CID 91547135

IUPAC2-[4-[4-[[4-(3-hydroxypropyl)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]-N-sulfinoanilino]-3-methylbutanoic acid
SMILESCc1c(C(=O)Nc2ccc(-c3ccc(N(C(C(=O)O)C(C)C)S(=O)O)cc3)cc2)oc2cccc(CCCO)c12
InChIInChI=1S/C30H32N2O7S/c1-18(2)27(30(35)36)32(40(37)38)24-15-11-21(12-16-24)20-9-13-23(14-10-20)31-29(34)28-19(3)26-22(7-5-17-33)6-4-8-25(26)39-28/h4,6,8-16,18,27,33H,5,7,17H2,1-3H3,(H,31,34)(H,35,36)(H,37,38)
InChIKeyIKMNQPIMLCNSTN-UHFFFAOYSA-N
MW564.66 g/mol
LogP5.64
Rot. Bonds11

About 2-[4-[4-[[4-(3-hydroxypropyl)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]-N-sulfinoanilino]-3-methylbutanoic acid

2-[4-[4-[[4-(3-hydroxypropyl)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]-N-sulfinoanilino]-3-methylbutanoic acid (PubChem CID 91547135) has the molecular formula C30H32N2O7S and a molecular weight of 564.66 g/mol. Its IUPAC name is 2-[4-[4-[[4-(3-hydroxypropyl)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]-N-sulfinoanilino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[4-[4-[[4-(3-hydroxypropyl)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]-N-sulfinoanilino]-3-methylbutanoic acid
PubChem CID91547135
Molecular FormulaC30H32N2O7S
Molecular Weight564.66 g/mol
Exact Mass564.19
IUPAC Name2-[4-[4-[[4-(3-hydroxypropyl)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]-N-sulfinoanilino]-3-methylbutanoic acid
SMILESCc1c(C(=O)Nc2ccc(-c3ccc(N(C(C(=O)O)C(C)C)S(=O)O)cc3)cc2)oc2cccc(CCCO)c12
InChIInChI=1S/C30H32N2O7S/c1-18(2)27(30(35)36)32(40(37)38)24-15-11-21(12-16-24)20-9-13-23(14-10-20)31-29(34)28-19(3)26-22(7-5-17-33)6-4-8-25(26)39-28/h4,6,8-16,18,27,33H,5,7,17H2,1-3H3,(H,31,34)(H,35,36)(H,37,38)
InChIKeyIKMNQPIMLCNSTN-UHFFFAOYSA-N
XLogP5.64
TPSA140.31 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.66
LogP ≤ 55.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

2-[4-[4-[[4-(benzenesulfonamido)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]-N-sulfinoanilino]-3-methylbutanoic acid
CID 91048623
2-[4-[4-[[5-(1-chloroethenyl)-4-methoxy-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]-N-sulfinoanilino]-3-methylbutanoic acid
CID 91552529
2-[[4-[4-[(1-carboxy-2-methylpropyl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-4-(2-methoxy-2-oxoethoxy)-3-methyl-1-benzofuran
CID 90917566
2-[[4-[4-[(1-carboxy-2-methylpropyl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-4-[3-(dimethylamino)prop-1-ynyl]-3-methyl-1-benzofuran
CID 91805637
4-(2-methoxyethyl)-3-methyl-N-(4-phenylphenyl)-1-benzofuran-2-carboxamide
CID 141073019
(2S)-2-[[4-[4-[[4-(methoxymethyl)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonyl-methylamino]-3-methylbutanoic acid
CID 68714479
4-acetamido-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-3-methyl-1-benzofuran
CID 91560578
2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-4-(3-methoxyprop-1-ynyl)-3-methyl-1-benzofuran
CID 91525160
4-[ethylsulfonyl(methyl)amino]-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-3-methyl-1-benzofuran
CID 90726383
4-(2-cyclopropylethynyl)-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-3-methyl-1-benzofuran
CID 90740150
3-methyl-2-[4-[4-(phenylcarbamoyloxy)phenyl]-N-sulfinoanilino]butanoic acid
CID 67110804
4-(2-ethoxy-2-oxoethoxy)-3-methyl-2-[[4-[4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-sulfinatoamino]phenyl]phenyl]carbamoyl]-1-benzofuran
CID 91319185

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[4-(3-hydroxypropyl)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]-N-sulfinoanilino]-3-methylbutanoic acid?
The IUPAC name of 2-[4-[4-[[4-(3-hydroxypropyl)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]-N-sulfinoanilino]-3-methylbutanoic acid (CID 91547135) is 2-[4-[4-[[4-(3-hydroxypropyl)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]-N-sulfinoanilino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[4-[4-[[4-(3-hydroxypropyl)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]-N-sulfinoanilino]-3-methylbutanoic acid?
The canonical SMILES for 2-[4-[4-[[4-(3-hydroxypropyl)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]-N-sulfinoanilino]-3-methylbutanoic acid is Cc1c(C(=O)Nc2ccc(-c3ccc(N(C(C(=O)O)C(C)C)S(=O)O)cc3)cc2)oc2cccc(CCCO)c12.
What is the InChIKey of 2-[4-[4-[[4-(3-hydroxypropyl)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]-N-sulfinoanilino]-3-methylbutanoic acid?
The InChIKey is IKMNQPIMLCNSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O7S/c1-18(2)27(30(35)36)32(40(37)38)24-15-11-21(12-16-24)20-9-13-23(14-10-20)31-29(34)28-19(3)26-22(7-5-17-33)6-4-8-25(26)39-28/h4,6,8-16,18,27,33H,5,7,17H2,1-3H3,(H,31,34)(H,35,36)(H,37,38).
What are the key properties of 2-[4-[4-[[4-(3-hydroxypropyl)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]-N-sulfinoanilino]-3-methylbutanoic acid?
2-[4-[4-[[4-(3-hydroxypropyl)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]-N-sulfinoanilino]-3-methylbutanoic acid has a molecular weight of 564.66 g/mol, XLogP of 5.64, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[4-(3-hydroxypropyl)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]-N-sulfinoanilino]-3-methylbutanoic acid is sourced from PubChem (CID 91547135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).