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

C38H45N5O7 — CID 160920806

IUPACethane;3-[[2-[[2-[4-(isoquinoline-3-carbonylamino)anilino]-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]-(3-methoxybenzoyl)amino]propanoic acid
SMILESCC.COc1cccc(C(=O)N(CCC(=O)O)CC(=O)N(CCC(C)C)CC(=O)Nc2ccc(NC(=O)c3cc4ccccc4cn3)cc2)c1
InChIInChI=1S/C36H39N5O7.C2H6/c1-24(2)15-17-40(33(43)23-41(18-16-34(44)45)36(47)26-9-6-10-30(19-26)48-3)22-32(42)38-28-11-13-29(14-12-28)39-35(46)31-20-25-7-4-5-8-27(25)21-37-31;1-2/h4-14,19-21,24H,15-18,22-23H2,1-3H3,(H,38,42)(H,39,46)(H,44,45);1-2H3
InChIKeySRZRGHWMAFTDRS-UHFFFAOYSA-N
MW683.81 g/mol
LogP5.95
Rot. Bonds15

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

ethane;3-[[2-[[2-[4-(isoquinoline-3-carbonylamino)anilino]-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]-(3-methoxybenzoyl)amino]propanoic acid (PubChem CID 160920806) has the molecular formula C38H45N5O7 and a molecular weight of 683.81 g/mol. Its IUPAC name is ethane;3-[[2-[[2-[4-(isoquinoline-3-carbonylamino)anilino]-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]-(3-methoxybenzoyl)amino]propanoic acid.

Molecular Properties

Compound Nameethane;3-[[2-[[2-[4-(isoquinoline-3-carbonylamino)anilino]-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]-(3-methoxybenzoyl)amino]propanoic acid
PubChem CID160920806
Molecular FormulaC38H45N5O7
Molecular Weight683.81 g/mol
Exact Mass683.33
IUPAC Nameethane;3-[[2-[[2-[4-(isoquinoline-3-carbonylamino)anilino]-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]-(3-methoxybenzoyl)amino]propanoic acid
SMILESCC.COc1cccc(C(=O)N(CCC(=O)O)CC(=O)N(CCC(C)C)CC(=O)Nc2ccc(NC(=O)c3cc4ccccc4cn3)cc2)c1
InChIInChI=1S/C36H39N5O7.C2H6/c1-24(2)15-17-40(33(43)23-41(18-16-34(44)45)36(47)26-9-6-10-30(19-26)48-3)22-32(42)38-28-11-13-29(14-12-28)39-35(46)31-20-25-7-4-5-8-27(25)21-37-31;1-2/h4-14,19-21,24H,15-18,22-23H2,1-3H3,(H,38,42)(H,39,46)(H,44,45);1-2H3
InChIKeySRZRGHWMAFTDRS-UHFFFAOYSA-N
XLogP5.95
TPSA158.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.81
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze ethane;3-[[2-[[2-[4-(isoquinoline-3-carbonylamino)anilino]-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]-(3-methoxybenzoyl)amino]propanoic acid with MolForge

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Related Compounds

3-[[2-[(2-anilino-2-oxoethyl)-(3-methylbutyl)amino]-2-oxoethyl]-(3-methoxybenzoyl)amino]propanoic acid
CID 20616403
3-[[2-[[2-[4-(2-anilino-2-oxoethoxy)anilino]-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]-(3-methoxybenzoyl)amino]propanoic acid;ethane
CID 158463497
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
3-[(3-acetylbenzoyl)-[2-[3-methylbutyl-[2-[4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]propanoic acid
CID 58599332
3-methoxy-N-(3-methylbutyl)-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]benzamide
CID 5009561
N-(3-methoxyphenyl)isoquinoline-3-carboxamide
CID 110859992
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
2-[acetyl(3-methylbutyl)amino]-N-(3-methoxyphenyl)acetamide
CID 113166581
3-[acetyl(3-methylbutyl)amino]-N-(3-methoxyphenyl)propanamide
CID 113122930
3-methoxy-N-[2-[[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 42731959
methyl 2-[[(3-methoxybenzoyl)-(3-methylbutyl)amino]methyl]-1,3-oxazole-4-carboxylate
CID 1197503

Frequently Asked Questions

What is the IUPAC name of ethane;3-[[2-[[2-[4-(isoquinoline-3-carbonylamino)anilino]-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]-(3-methoxybenzoyl)amino]propanoic acid?
The IUPAC name of ethane;3-[[2-[[2-[4-(isoquinoline-3-carbonylamino)anilino]-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]-(3-methoxybenzoyl)amino]propanoic acid (CID 160920806) is ethane;3-[[2-[[2-[4-(isoquinoline-3-carbonylamino)anilino]-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]-(3-methoxybenzoyl)amino]propanoic acid.
What is the SMILES notation for ethane;3-[[2-[[2-[4-(isoquinoline-3-carbonylamino)anilino]-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]-(3-methoxybenzoyl)amino]propanoic acid?
The canonical SMILES for ethane;3-[[2-[[2-[4-(isoquinoline-3-carbonylamino)anilino]-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]-(3-methoxybenzoyl)amino]propanoic acid is CC.COc1cccc(C(=O)N(CCC(=O)O)CC(=O)N(CCC(C)C)CC(=O)Nc2ccc(NC(=O)c3cc4ccccc4cn3)cc2)c1.
What is the InChIKey of ethane;3-[[2-[[2-[4-(isoquinoline-3-carbonylamino)anilino]-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]-(3-methoxybenzoyl)amino]propanoic acid?
The InChIKey is SRZRGHWMAFTDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N5O7.C2H6/c1-24(2)15-17-40(33(43)23-41(18-16-34(44)45)36(47)26-9-6-10-30(19-26)48-3)22-32(42)38-28-11-13-29(14-12-28)39-35(46)31-20-25-7-4-5-8-27(25)21-37-31;1-2/h4-14,19-21,24H,15-18,22-23H2,1-3H3,(H,38,42)(H,39,46)(H,44,45);1-2H3.
What are the key properties of ethane;3-[[2-[[2-[4-(isoquinoline-3-carbonylamino)anilino]-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]-(3-methoxybenzoyl)amino]propanoic acid?
ethane;3-[[2-[[2-[4-(isoquinoline-3-carbonylamino)anilino]-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]-(3-methoxybenzoyl)amino]propanoic acid has a molecular weight of 683.81 g/mol, XLogP of 5.95, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[[2-[[2-[4-(isoquinoline-3-carbonylamino)anilino]-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]-(3-methoxybenzoyl)amino]propanoic acid is sourced from PubChem (CID 160920806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).