methyl 3-methyl-2-[[4-[4-[[3-methyl-4-(2-methylpropanoylamino)-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoate

C32H35N3O7S — CID 68714704

IUPACmethyl 3-methyl-2-[[4-[4-[[3-methyl-4-(2-methylpropanoylamino)-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoate
SMILESCOC(=O)C(NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3oc4cccc(NC(=O)C(C)C)c4c3C)cc2)cc1)C(C)C
InChIInChI=1S/C32H35N3O7S/c1-18(2)28(32(38)41-6)35-43(39,40)24-16-12-22(13-17-24)21-10-14-23(15-11-21)33-31(37)29-20(5)27-25(34-30(36)19(3)4)8-7-9-26(27)42-29/h7-19,28,35H,1-6H3,(H,33,37)(H,34,36)
InChIKeyLMSFRXNZHFIHEO-UHFFFAOYSA-N
MW605.71 g/mol
LogP5.73
Rot. Bonds10

About methyl 3-methyl-2-[[4-[4-[[3-methyl-4-(2-methylpropanoylamino)-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoate

methyl 3-methyl-2-[[4-[4-[[3-methyl-4-(2-methylpropanoylamino)-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoate (PubChem CID 68714704) has the molecular formula C32H35N3O7S and a molecular weight of 605.71 g/mol. Its IUPAC name is methyl 3-methyl-2-[[4-[4-[[3-methyl-4-(2-methylpropanoylamino)-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[[4-[4-[[3-methyl-4-(2-methylpropanoylamino)-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoate
PubChem CID68714704
Molecular FormulaC32H35N3O7S
Molecular Weight605.71 g/mol
Exact Mass605.22
IUPAC Namemethyl 3-methyl-2-[[4-[4-[[3-methyl-4-(2-methylpropanoylamino)-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoate
SMILESCOC(=O)C(NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3oc4cccc(NC(=O)C(C)C)c4c3C)cc2)cc1)C(C)C
InChIInChI=1S/C32H35N3O7S/c1-18(2)28(32(38)41-6)35-43(39,40)24-16-12-22(13-17-24)21-10-14-23(15-11-21)33-31(37)29-20(5)27-25(34-30(36)19(3)4)8-7-9-26(27)42-29/h7-19,28,35H,1-6H3,(H,33,37)(H,34,36)
InChIKeyLMSFRXNZHFIHEO-UHFFFAOYSA-N
XLogP5.73
TPSA143.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.71
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 3-methyl-2-[[4-[4-[[3-methyl-4-(2-methylpropanoylamino)-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoate with MolForge

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Related Compounds

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
methyl 3-methyl-2-[[4-[4-[[3-methyl-4-(3-nitrophenyl)-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoate
CID 68714541
(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)-2-[[4-[4-[(4-carbamoyl-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 11421461
methyl 2-[[4-[4-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoate
CID 68712141
3-methyl-2-[[4-[4-[[3-methyl-4-(thiophen-2-ylsulfonylamino)-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoic acid
CID 68716204
(2S)-2-[[4-[4-[(4-ethenyl-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 11455399
methyl 2-[[4-[5-[(4-cyano-3-methyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]phenyl]sulfonylamino]-3-methylbutanoate
CID 68711928
(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-[methyl(methylsulfonyl)amino]-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoic acid
CID 11365532
(2S)-3-methyl-2-[[4-[4-[(3-methyl-4-pyridin-4-yl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid
CID 11365269

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[[4-[4-[[3-methyl-4-(2-methylpropanoylamino)-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoate?
The IUPAC name of methyl 3-methyl-2-[[4-[4-[[3-methyl-4-(2-methylpropanoylamino)-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoate (CID 68714704) is methyl 3-methyl-2-[[4-[4-[[3-methyl-4-(2-methylpropanoylamino)-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoate.
What is the SMILES notation for methyl 3-methyl-2-[[4-[4-[[3-methyl-4-(2-methylpropanoylamino)-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoate?
The canonical SMILES for methyl 3-methyl-2-[[4-[4-[[3-methyl-4-(2-methylpropanoylamino)-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoate is COC(=O)C(NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3oc4cccc(NC(=O)C(C)C)c4c3C)cc2)cc1)C(C)C.
What is the InChIKey of methyl 3-methyl-2-[[4-[4-[[3-methyl-4-(2-methylpropanoylamino)-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoate?
The InChIKey is LMSFRXNZHFIHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O7S/c1-18(2)28(32(38)41-6)35-43(39,40)24-16-12-22(13-17-24)21-10-14-23(15-11-21)33-31(37)29-20(5)27-25(34-30(36)19(3)4)8-7-9-26(27)42-29/h7-19,28,35H,1-6H3,(H,33,37)(H,34,36).
What are the key properties of methyl 3-methyl-2-[[4-[4-[[3-methyl-4-(2-methylpropanoylamino)-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoate?
methyl 3-methyl-2-[[4-[4-[[3-methyl-4-(2-methylpropanoylamino)-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoate has a molecular weight of 605.71 g/mol, XLogP of 5.73, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[[4-[4-[[3-methyl-4-(2-methylpropanoylamino)-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoate is sourced from PubChem (CID 68714704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).