(2S)-2-[[4-[4-[[4-(methoxymethyl)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonyl-methylamino]-3-methylbutanoic acid

C30H32N2O7S — CID 68714479

IUPAC(2S)-2-[[4-[4-[[4-(methoxymethyl)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonyl-methylamino]-3-methylbutanoic acid
SMILESCOCc1cccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N(C)[C@H](C(=O)O)C(C)C)cc4)cc3)c(C)c12
InChIInChI=1S/C30H32N2O7S/c1-18(2)27(30(34)35)32(4)40(36,37)24-15-11-21(12-16-24)20-9-13-23(14-10-20)31-29(33)28-19(3)26-22(17-38-5)7-6-8-25(26)39-28/h6-16,18,27H,17H2,1-5H3,(H,31,33)(H,34,35)/t27-/m0/s1
InChIKeyMWHDNTYSVVONCC-MHZLTWQESA-N
MW564.66 g/mol
LogP5.54
Rot. Bonds10

About (2S)-2-[[4-[4-[[4-(methoxymethyl)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonyl-methylamino]-3-methylbutanoic acid

(2S)-2-[[4-[4-[[4-(methoxymethyl)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonyl-methylamino]-3-methylbutanoic acid (PubChem CID 68714479) has the molecular formula C30H32N2O7S and a molecular weight of 564.66 g/mol. Its IUPAC name is (2S)-2-[[4-[4-[[4-(methoxymethyl)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonyl-methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[4-[[4-(methoxymethyl)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonyl-methylamino]-3-methylbutanoic acid
PubChem CID68714479
Molecular FormulaC30H32N2O7S
Molecular Weight564.66 g/mol
Exact Mass564.19
IUPAC Name(2S)-2-[[4-[4-[[4-(methoxymethyl)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonyl-methylamino]-3-methylbutanoic acid
SMILESCOCc1cccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N(C)[C@H](C(=O)O)C(C)C)cc4)cc3)c(C)c12
InChIInChI=1S/C30H32N2O7S/c1-18(2)27(30(34)35)32(4)40(36,37)24-15-11-21(12-16-24)20-9-13-23(14-10-20)31-29(33)28-19(3)26-22(17-38-5)7-6-8-25(26)39-28/h6-16,18,27H,17H2,1-5H3,(H,31,33)(H,34,35)/t27-/m0/s1
InChIKeyMWHDNTYSVVONCC-MHZLTWQESA-N
XLogP5.54
TPSA126.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.66
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2-methoxyethyl)-3-methyl-N-(4-phenylphenyl)-1-benzofuran-2-carboxamide
CID 141073019
2-[[4-[4-[[4-[2-(dimethylamino)ethoxy]-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 68714630
2-[4-[4-[[4-(3-hydroxypropyl)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]-N-sulfinoanilino]-3-methylbutanoic acid
CID 91547135
2-[[4-[4-[(1-carboxy-2-methylpropyl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-4-(2-methoxy-2-oxoethoxy)-3-methyl-1-benzofuran
CID 90917566
(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-propan-2-yloxy-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid
CID 59788452
(2S)-3-methyl-2-[[4-[4-[[3-methyl-4-[methyl(methylsulfonyl)amino]-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoic acid
CID 11365532
2-[4-[4-[[4-(benzenesulfonamido)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]-N-sulfinoanilino]-3-methylbutanoic acid
CID 91048623
methyl 3-methyl-2-[[4-[4-[[3-methyl-4-(2-methylpropanoylamino)-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoate
CID 68714704
methyl 2-[[4-[4-[[4-[2-(dimethylamino)ethoxy]-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoate
CID 68716439
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
(2S)-2-[[4-[4-[(4-carbamoyl-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 11421461

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[4-[[4-(methoxymethyl)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonyl-methylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[4-[4-[[4-(methoxymethyl)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonyl-methylamino]-3-methylbutanoic acid (CID 68714479) is (2S)-2-[[4-[4-[[4-(methoxymethyl)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonyl-methylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[4-[[4-(methoxymethyl)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonyl-methylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[4-[[4-(methoxymethyl)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonyl-methylamino]-3-methylbutanoic acid is COCc1cccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N(C)[C@H](C(=O)O)C(C)C)cc4)cc3)c(C)c12.
What is the InChIKey of (2S)-2-[[4-[4-[[4-(methoxymethyl)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonyl-methylamino]-3-methylbutanoic acid?
The InChIKey is MWHDNTYSVVONCC-MHZLTWQESA-N. The full InChI is InChI=1S/C30H32N2O7S/c1-18(2)27(30(34)35)32(4)40(36,37)24-15-11-21(12-16-24)20-9-13-23(14-10-20)31-29(33)28-19(3)26-22(17-38-5)7-6-8-25(26)39-28/h6-16,18,27H,17H2,1-5H3,(H,31,33)(H,34,35)/t27-/m0/s1.
What are the key properties of (2S)-2-[[4-[4-[[4-(methoxymethyl)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonyl-methylamino]-3-methylbutanoic acid?
(2S)-2-[[4-[4-[[4-(methoxymethyl)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonyl-methylamino]-3-methylbutanoic acid has a molecular weight of 564.66 g/mol, XLogP of 5.54, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[4-[[4-(methoxymethyl)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonyl-methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 68714479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).