3-[[2-[[2-[4-(2-anilino-2-oxoethoxy)anilino]-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]-(3-methoxybenzoyl)amino]propanoic acid;ethane

C36H46N4O8 — CID 158463497

IUPAC3-[[2-[[2-[4-(2-anilino-2-oxoethoxy)anilino]-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]-(3-methoxybenzoyl)amino]propanoic acid;ethane
SMILESCC.COc1cccc(C(=O)N(CCC(=O)O)CC(=O)N(CCC(C)C)CC(=O)Nc2ccc(OCC(=O)Nc3ccccc3)cc2)c1
InChIInChI=1S/C34H40N4O8.C2H6/c1-24(2)16-18-37(32(41)22-38(19-17-33(42)43)34(44)25-8-7-11-29(20-25)45-3)21-30(39)35-27-12-14-28(15-13-27)46-23-31(40)36-26-9-5-4-6-10-26;1-2/h4-15,20,24H,16-19,21-23H2,1-3H3,(H,35,39)(H,36,40)(H,42,43);1-2H3
InChIKeyHFLVWCJURJAYDM-UHFFFAOYSA-N
MW662.78 g/mol
LogP5.17
Rot. Bonds17

About 3-[[2-[[2-[4-(2-anilino-2-oxoethoxy)anilino]-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]-(3-methoxybenzoyl)amino]propanoic acid;ethane

3-[[2-[[2-[4-(2-anilino-2-oxoethoxy)anilino]-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]-(3-methoxybenzoyl)amino]propanoic acid;ethane (PubChem CID 158463497) has the molecular formula C36H46N4O8 and a molecular weight of 662.78 g/mol. Its IUPAC name is 3-[[2-[[2-[4-(2-anilino-2-oxoethoxy)anilino]-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]-(3-methoxybenzoyl)amino]propanoic acid;ethane.

Molecular Properties

Compound Name3-[[2-[[2-[4-(2-anilino-2-oxoethoxy)anilino]-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]-(3-methoxybenzoyl)amino]propanoic acid;ethane
PubChem CID158463497
Molecular FormulaC36H46N4O8
Molecular Weight662.78 g/mol
Exact Mass662.33
IUPAC Name3-[[2-[[2-[4-(2-anilino-2-oxoethoxy)anilino]-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]-(3-methoxybenzoyl)amino]propanoic acid;ethane
SMILESCC.COc1cccc(C(=O)N(CCC(=O)O)CC(=O)N(CCC(C)C)CC(=O)Nc2ccc(OCC(=O)Nc3ccccc3)cc2)c1
InChIInChI=1S/C34H40N4O8.C2H6/c1-24(2)16-18-37(32(41)22-38(19-17-33(42)43)34(44)25-8-7-11-29(20-25)45-3)21-30(39)35-27-12-14-28(15-13-27)46-23-31(40)36-26-9-5-4-6-10-26;1-2/h4-15,20,24H,16-19,21-23H2,1-3H3,(H,35,39)(H,36,40)(H,42,43);1-2H3
InChIKeyHFLVWCJURJAYDM-UHFFFAOYSA-N
XLogP5.17
TPSA154.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.78
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[2-[(2-anilino-2-oxoethyl)-(3-methylbutyl)amino]-2-oxoethyl]-(3-methoxybenzoyl)amino]propanoic acid
CID 20616403
ethane;3-[[2-[[2-[4-(isoquinoline-3-carbonylamino)anilino]-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]-(3-methoxybenzoyl)amino]propanoic acid
CID 160920806
3-[[2-[[2-[4-[3-(2-chloroanilino)-3-oxopropanoyl]anilino]-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]-(3-methoxybenzoyl)amino]propanoic acid
CID 20616309
3-[benzoyl-[2-[3-methylbutyl-[2-oxo-2-[4-(phenylcarbamoylamino)anilino]ethyl]amino]-2-oxoethyl]amino]propanoic acid
CID 20616380
2-[acetyl(3-methylbutyl)amino]-N-(3-methoxyphenyl)acetamide
CID 113166581
3-[1,3-benzodioxole-5-carbonyl-[2-[3-methylbutyl-[2-[4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]propanoic acid
CID 58599274
3-methoxy-N-(3-methylbutyl)-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]benzamide
CID 5009561
3-[(2-phenoxyacetyl)amino]-N,N-dipropylbenzamide
CID 26162248
2-[ethyl-(2-phenoxyacetyl)amino]-N-(3-methoxyphenyl)acetamide
CID 9094787
3-[acetyl(3-methylbutyl)amino]-N-(3-methoxyphenyl)propanamide
CID 113122930
N-[3-[[2-(4-methoxyphenoxy)acetyl]amino]phenyl]-2-phenoxyacetamide
CID 17231339
3-methoxy-N-[2-[[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 42731959

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[2-[4-(2-anilino-2-oxoethoxy)anilino]-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]-(3-methoxybenzoyl)amino]propanoic acid;ethane?
The IUPAC name of 3-[[2-[[2-[4-(2-anilino-2-oxoethoxy)anilino]-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]-(3-methoxybenzoyl)amino]propanoic acid;ethane (CID 158463497) is 3-[[2-[[2-[4-(2-anilino-2-oxoethoxy)anilino]-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]-(3-methoxybenzoyl)amino]propanoic acid;ethane.
What is the SMILES notation for 3-[[2-[[2-[4-(2-anilino-2-oxoethoxy)anilino]-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]-(3-methoxybenzoyl)amino]propanoic acid;ethane?
The canonical SMILES for 3-[[2-[[2-[4-(2-anilino-2-oxoethoxy)anilino]-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]-(3-methoxybenzoyl)amino]propanoic acid;ethane is CC.COc1cccc(C(=O)N(CCC(=O)O)CC(=O)N(CCC(C)C)CC(=O)Nc2ccc(OCC(=O)Nc3ccccc3)cc2)c1.
What is the InChIKey of 3-[[2-[[2-[4-(2-anilino-2-oxoethoxy)anilino]-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]-(3-methoxybenzoyl)amino]propanoic acid;ethane?
The InChIKey is HFLVWCJURJAYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N4O8.C2H6/c1-24(2)16-18-37(32(41)22-38(19-17-33(42)43)34(44)25-8-7-11-29(20-25)45-3)21-30(39)35-27-12-14-28(15-13-27)46-23-31(40)36-26-9-5-4-6-10-26;1-2/h4-15,20,24H,16-19,21-23H2,1-3H3,(H,35,39)(H,36,40)(H,42,43);1-2H3.
What are the key properties of 3-[[2-[[2-[4-(2-anilino-2-oxoethoxy)anilino]-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]-(3-methoxybenzoyl)amino]propanoic acid;ethane?
3-[[2-[[2-[4-(2-anilino-2-oxoethoxy)anilino]-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]-(3-methoxybenzoyl)amino]propanoic acid;ethane has a molecular weight of 662.78 g/mol, XLogP of 5.17, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[2-[4-(2-anilino-2-oxoethoxy)anilino]-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]-(3-methoxybenzoyl)amino]propanoic acid;ethane is sourced from PubChem (CID 158463497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).