methyl (2S)-2-[[4-[4-[(4-carbamoyl-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoate

C29H29N3O7S — CID 148549309

IUPACmethyl (2S)-2-[[4-[4-[(4-carbamoyl-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3oc4cccc(C(N)=O)c4c3C)cc2)cc1)C(C)C
InChIInChI=1S/C29H29N3O7S/c1-16(2)25(29(35)38-4)32-40(36,37)21-14-10-19(11-15-21)18-8-12-20(13-9-18)31-28(34)26-17(3)24-22(27(30)33)6-5-7-23(24)39-26/h5-16,25,32H,1-4H3,(H2,30,33)(H,31,34)/t25-/m0/s1
InChIKeyATNHGGLWDJAINF-VWLOTQADSA-N
MW563.63 g/mol
LogP4.24
Rot. Bonds9

About methyl (2S)-2-[[4-[4-[(4-carbamoyl-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoate

methyl (2S)-2-[[4-[4-[(4-carbamoyl-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoate (PubChem CID 148549309) has the molecular formula C29H29N3O7S and a molecular weight of 563.63 g/mol. Its IUPAC name is methyl (2S)-2-[[4-[4-[(4-carbamoyl-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-[4-[(4-carbamoyl-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoate
PubChem CID148549309
Molecular FormulaC29H29N3O7S
Molecular Weight563.63 g/mol
Exact Mass563.17
IUPAC Namemethyl (2S)-2-[[4-[4-[(4-carbamoyl-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3oc4cccc(C(N)=O)c4c3C)cc2)cc1)C(C)C
InChIInChI=1S/C29H29N3O7S/c1-16(2)25(29(35)38-4)32-40(36,37)21-14-10-19(11-15-21)18-8-12-20(13-9-18)31-28(34)26-17(3)24-22(27(30)33)6-5-7-23(24)39-26/h5-16,25,32H,1-4H3,(H2,30,33)(H,31,34)/t25-/m0/s1
InChIKeyATNHGGLWDJAINF-VWLOTQADSA-N
XLogP4.24
TPSA157.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.63
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl (2S)-2-[[4-[4-[(4-carbamoyl-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoate with MolForge

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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
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
(2S)-3-methyl-2-[[4-[4-[(3-methyl-4-propan-2-yloxy-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid
CID 59788452
methyl 3-methyl-2-[[4-[4-[[3-methyl-4-(3-nitrophenyl)-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoate
CID 68714541
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
(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
2-[[4-[4-[[4-[2-(dimethylamino)ethoxy]-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 68714630
3-methyl-2-[[4-[4-[[3-methyl-4-(2H-tetrazol-5-yl)-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoic acid
CID 68714102
(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 (2S)-2-[[4-[4-[(4-carbamoyl-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[4-[4-[(4-carbamoyl-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoate (CID 148549309) is methyl (2S)-2-[[4-[4-[(4-carbamoyl-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[4-[4-[(4-carbamoyl-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[4-[4-[(4-carbamoyl-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoate is COC(=O)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3oc4cccc(C(N)=O)c4c3C)cc2)cc1)C(C)C.
What is the InChIKey of methyl (2S)-2-[[4-[4-[(4-carbamoyl-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoate?
The InChIKey is ATNHGGLWDJAINF-VWLOTQADSA-N. The full InChI is InChI=1S/C29H29N3O7S/c1-16(2)25(29(35)38-4)32-40(36,37)21-14-10-19(11-15-21)18-8-12-20(13-9-18)31-28(34)26-17(3)24-22(27(30)33)6-5-7-23(24)39-26/h5-16,25,32H,1-4H3,(H2,30,33)(H,31,34)/t25-/m0/s1.
What are the key properties of methyl (2S)-2-[[4-[4-[(4-carbamoyl-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoate?
methyl (2S)-2-[[4-[4-[(4-carbamoyl-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoate has a molecular weight of 563.63 g/mol, XLogP of 4.24, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-[4-[(4-carbamoyl-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoate is sourced from PubChem (CID 148549309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).