3-ethoxy-5-[5-[[2-[(phenylmethoxyamino)methyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoic acid

C30H37N3O7 — CID 118226077

IUPAC3-ethoxy-5-[5-[[2-[(phenylmethoxyamino)methyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoic acid
SMILESCCCCCC(CNOCc1ccccc1)C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(C(=O)O)c2)o1
InChIInChI=1S/C30H37N3O7/c1-3-5-7-12-22(18-33-39-19-21-10-8-6-9-11-21)28(34)31-20-32-29(35)27-14-13-26(40-27)23-15-24(30(36)37)17-25(16-23)38-4-2/h6,8-11,13-17,22,33H,3-5,7,12,18-20H2,1-2H3,(H,31,34)(H,32,35)(H,36,37)
InChIKeyCHQGMLDALJGGGM-UHFFFAOYSA-N
MW551.64 g/mol
LogP4.76
Rot. Bonds17

About 3-ethoxy-5-[5-[[2-[(phenylmethoxyamino)methyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoic acid

3-ethoxy-5-[5-[[2-[(phenylmethoxyamino)methyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoic acid (PubChem CID 118226077) has the molecular formula C30H37N3O7 and a molecular weight of 551.64 g/mol. Its IUPAC name is 3-ethoxy-5-[5-[[2-[(phenylmethoxyamino)methyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name3-ethoxy-5-[5-[[2-[(phenylmethoxyamino)methyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoic acid
PubChem CID118226077
Molecular FormulaC30H37N3O7
Molecular Weight551.64 g/mol
Exact Mass551.26
IUPAC Name3-ethoxy-5-[5-[[2-[(phenylmethoxyamino)methyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoic acid
SMILESCCCCCC(CNOCc1ccccc1)C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(C(=O)O)c2)o1
InChIInChI=1S/C30H37N3O7/c1-3-5-7-12-22(18-33-39-19-21-10-8-6-9-11-21)28(34)31-20-32-29(35)27-14-13-26(40-27)23-15-24(30(36)37)17-25(16-23)38-4-2/h6,8-11,13-17,22,33H,3-5,7,12,18-20H2,1-2H3,(H,31,34)(H,32,35)(H,36,37)
InChIKeyCHQGMLDALJGGGM-UHFFFAOYSA-N
XLogP4.76
TPSA139.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.64
LogP ≤ 54.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[3-ethoxy-5-[5-[[[(2R)-2-[(2R)-1-oxo-1-(phenylmethoxyamino)butan-2-yl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]-(2-methoxy-2-oxoethyl)amino]acetate
CID 141460779
(2R,3R)-N-[[[5-[3-(diethoxyphosphorylmethylcarbamoyl)-5-ethoxyphenyl]furan-2-carbonyl]amino]methyl]-3-ethyl-2-pentyl-N'-phenylmethoxybutanediamide
CID 141460735
5-(3-acetyl-5-ethoxyphenyl)-N-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methyl]furan-2-carboxamide
CID 144883801
5-[3-(4-aminobutanoyl)-5-ethoxyphenyl]-N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]furan-2-carboxamide
CID 159180945
5-(3-ethoxy-5-hydroxyphenyl)-N-[[2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methyl]furan-2-carboxamide
CID 122699085
2-[[3-ethoxy-5-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]ethyl-trimethylazanium
CID 154502133
[[3-ethoxy-5-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]methoxy-hydroxy-oxophosphanium
CID 118226068
bis[[[3-ethoxy-5-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]methoxy]-oxophosphanium
CID 146176548
(2R,3R)-N-[[[5-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-5-ethoxyphenyl]furan-2-carbonyl]amino]methyl]-3-ethyl-N'-hydroxy-2-pentylbutanediamide
CID 141460707
N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]-5-[3-(2,2,2-trifluoroethoxy)phenyl]furan-2-carboxamide
CID 118230978
dimethyl 2-[[3-ethoxy-5-[5-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioate
CID 146176545
3-(2-amino-2-oxoethoxy)-5-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoic acid
CID 123999055

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-5-[5-[[2-[(phenylmethoxyamino)methyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoic acid?
The IUPAC name of 3-ethoxy-5-[5-[[2-[(phenylmethoxyamino)methyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoic acid (CID 118226077) is 3-ethoxy-5-[5-[[2-[(phenylmethoxyamino)methyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 3-ethoxy-5-[5-[[2-[(phenylmethoxyamino)methyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoic acid?
The canonical SMILES for 3-ethoxy-5-[5-[[2-[(phenylmethoxyamino)methyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoic acid is CCCCCC(CNOCc1ccccc1)C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(C(=O)O)c2)o1.
What is the InChIKey of 3-ethoxy-5-[5-[[2-[(phenylmethoxyamino)methyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoic acid?
The InChIKey is CHQGMLDALJGGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O7/c1-3-5-7-12-22(18-33-39-19-21-10-8-6-9-11-21)28(34)31-20-32-29(35)27-14-13-26(40-27)23-15-24(30(36)37)17-25(16-23)38-4-2/h6,8-11,13-17,22,33H,3-5,7,12,18-20H2,1-2H3,(H,31,34)(H,32,35)(H,36,37).
What are the key properties of 3-ethoxy-5-[5-[[2-[(phenylmethoxyamino)methyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoic acid?
3-ethoxy-5-[5-[[2-[(phenylmethoxyamino)methyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoic acid has a molecular weight of 551.64 g/mol, XLogP of 4.76, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-5-[5-[[2-[(phenylmethoxyamino)methyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 118226077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).