3-[[[5-[(2,5-diethoxy-4-methylsulfonylphenyl)methylcarbamoylamino]-2-ethoxybenzoyl]amino]methyl]benzoic acid

C30H35N3O9S — CID 175295698

IUPAC3-[[[5-[(2,5-diethoxy-4-methylsulfonylphenyl)methylcarbamoylamino]-2-ethoxybenzoyl]amino]methyl]benzoic acid
SMILESCCOc1cc(S(C)(=O)=O)c(OCC)cc1CNC(=O)Nc1ccc(OCC)c(C(=O)NCc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C30H35N3O9S/c1-5-40-24-12-11-22(15-23(24)28(34)31-17-19-9-8-10-20(13-19)29(35)36)33-30(37)32-18-21-14-26(42-7-3)27(43(4,38)39)16-25(21)41-6-2/h8-16H,5-7,17-18H2,1-4H3,(H,31,34)(H,35,36)(H2,32,33,37)
InChIKeyLCYZZFVGUOWPLI-UHFFFAOYSA-N
MW613.69 g/mol
LogP4.24
Rot. Bonds14

About 3-[[[5-[(2,5-diethoxy-4-methylsulfonylphenyl)methylcarbamoylamino]-2-ethoxybenzoyl]amino]methyl]benzoic acid

3-[[[5-[(2,5-diethoxy-4-methylsulfonylphenyl)methylcarbamoylamino]-2-ethoxybenzoyl]amino]methyl]benzoic acid (PubChem CID 175295698) has the molecular formula C30H35N3O9S and a molecular weight of 613.69 g/mol. Its IUPAC name is 3-[[[5-[(2,5-diethoxy-4-methylsulfonylphenyl)methylcarbamoylamino]-2-ethoxybenzoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[5-[(2,5-diethoxy-4-methylsulfonylphenyl)methylcarbamoylamino]-2-ethoxybenzoyl]amino]methyl]benzoic acid
PubChem CID175295698
Molecular FormulaC30H35N3O9S
Molecular Weight613.69 g/mol
Exact Mass613.21
IUPAC Name3-[[[5-[(2,5-diethoxy-4-methylsulfonylphenyl)methylcarbamoylamino]-2-ethoxybenzoyl]amino]methyl]benzoic acid
SMILESCCOc1cc(S(C)(=O)=O)c(OCC)cc1CNC(=O)Nc1ccc(OCC)c(C(=O)NCc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C30H35N3O9S/c1-5-40-24-12-11-22(15-23(24)28(34)31-17-19-9-8-10-20(13-19)29(35)36)33-30(37)32-18-21-14-26(42-7-3)27(43(4,38)39)16-25(21)41-6-2/h8-16H,5-7,17-18H2,1-4H3,(H,31,34)(H,35,36)(H2,32,33,37)
InChIKeyLCYZZFVGUOWPLI-UHFFFAOYSA-N
XLogP4.24
TPSA169.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.69
LogP ≤ 54.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

5-[(2,5-diethoxy-4-methylsulfonylphenyl)methylcarbamoylamino]-2-ethoxy-N-ethylbenzamide
CID 141452107
5-[(2,5-diethoxy-4-nitrophenyl)methylcarbamoylamino]-2-ethoxy-N-propylbenzamide
CID 141452117
5-[(4-amino-2,5-diethoxyphenyl)methylcarbamoylamino]-2-ethoxy-N-(6-methyl-2-pyridinyl)benzamide
CID 141452215
3-[[(4-bromophenyl)carbamoylamino]methyl]benzoic acid
CID 61189827
2-ethoxy-5-(2-methylpropanoylamino)-N-[(3-piperazin-1-ylphenyl)methyl]benzamide
CID 175026395
N-[3-(benzylcarbamoyl)phenyl]-2-ethoxybenzamide
CID 28638874
N-[[3-(dimethylcarbamoyl)phenyl]methyl]-2-ethoxybenzamide
CID 46415447
3-[(5-bromo-2-ethoxybenzoyl)amino]benzoic acid
CID 1026604
3-[(2-ethoxyanilino)methyl]benzoic acid
CID 82096099
3-[(propylcarbamoylamino)methyl]benzoic acid
CID 60895496
5-amino-N-benzyl-2-ethoxybenzamide
CID 141452184
3-[(ethylcarbamoylamino)methyl]benzoic acid
CID 60895497

Frequently Asked Questions

What is the IUPAC name of 3-[[[5-[(2,5-diethoxy-4-methylsulfonylphenyl)methylcarbamoylamino]-2-ethoxybenzoyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[5-[(2,5-diethoxy-4-methylsulfonylphenyl)methylcarbamoylamino]-2-ethoxybenzoyl]amino]methyl]benzoic acid (CID 175295698) is 3-[[[5-[(2,5-diethoxy-4-methylsulfonylphenyl)methylcarbamoylamino]-2-ethoxybenzoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[5-[(2,5-diethoxy-4-methylsulfonylphenyl)methylcarbamoylamino]-2-ethoxybenzoyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[5-[(2,5-diethoxy-4-methylsulfonylphenyl)methylcarbamoylamino]-2-ethoxybenzoyl]amino]methyl]benzoic acid is CCOc1cc(S(C)(=O)=O)c(OCC)cc1CNC(=O)Nc1ccc(OCC)c(C(=O)NCc2cccc(C(=O)O)c2)c1.
What is the InChIKey of 3-[[[5-[(2,5-diethoxy-4-methylsulfonylphenyl)methylcarbamoylamino]-2-ethoxybenzoyl]amino]methyl]benzoic acid?
The InChIKey is LCYZZFVGUOWPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O9S/c1-5-40-24-12-11-22(15-23(24)28(34)31-17-19-9-8-10-20(13-19)29(35)36)33-30(37)32-18-21-14-26(42-7-3)27(43(4,38)39)16-25(21)41-6-2/h8-16H,5-7,17-18H2,1-4H3,(H,31,34)(H,35,36)(H2,32,33,37).
What are the key properties of 3-[[[5-[(2,5-diethoxy-4-methylsulfonylphenyl)methylcarbamoylamino]-2-ethoxybenzoyl]amino]methyl]benzoic acid?
3-[[[5-[(2,5-diethoxy-4-methylsulfonylphenyl)methylcarbamoylamino]-2-ethoxybenzoyl]amino]methyl]benzoic acid has a molecular weight of 613.69 g/mol, XLogP of 4.24, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[5-[(2,5-diethoxy-4-methylsulfonylphenyl)methylcarbamoylamino]-2-ethoxybenzoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 175295698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).