3-N-[5-hydroxy-2,7-dimethyl-8-[[1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]-5-[methyl(methylsulfonyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide

C36H55N5O7S — CID 69293321

IUPAC3-N-[5-hydroxy-2,7-dimethyl-8-[[1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]-5-[methyl(methylsulfonyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide
SMILESCCC(NC(=O)C(C)CC(O)C(CC(C)C)NC(=O)c1cc(C(=O)NC(C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NCC(C)C
InChIInChI=1S/C36H55N5O7S/c1-10-30(36(46)37-21-23(4)5)39-33(43)24(6)17-32(42)31(16-22(2)3)40-35(45)28-18-27(19-29(20-28)41(8)49(9,47)48)34(44)38-25(7)26-14-12-11-13-15-26/h11-15,18-20,22-25,30-32,42H,10,16-17,21H2,1-9H3,(H,37,46)(H,38,44)(H,39,43)(H,40,45)
InChIKeyWFWFJEXBERQRGB-UHFFFAOYSA-N
MW701.93 g/mol
LogP3.77
Rot. Bonds18

About 3-N-[5-hydroxy-2,7-dimethyl-8-[[1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]-5-[methyl(methylsulfonyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide

3-N-[5-hydroxy-2,7-dimethyl-8-[[1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]-5-[methyl(methylsulfonyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide (PubChem CID 69293321) has the molecular formula C36H55N5O7S and a molecular weight of 701.93 g/mol. Its IUPAC name is 3-N-[5-hydroxy-2,7-dimethyl-8-[[1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]-5-[methyl(methylsulfonyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-[5-hydroxy-2,7-dimethyl-8-[[1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]-5-[methyl(methylsulfonyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide
PubChem CID69293321
Molecular FormulaC36H55N5O7S
Molecular Weight701.93 g/mol
Exact Mass701.38
IUPAC Name3-N-[5-hydroxy-2,7-dimethyl-8-[[1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]-5-[methyl(methylsulfonyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide
SMILESCCC(NC(=O)C(C)CC(O)C(CC(C)C)NC(=O)c1cc(C(=O)NC(C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NCC(C)C
InChIInChI=1S/C36H55N5O7S/c1-10-30(36(46)37-21-23(4)5)39-33(43)24(6)17-32(42)31(16-22(2)3)40-35(45)28-18-27(19-29(20-28)41(8)49(9,47)48)34(44)38-25(7)26-14-12-11-13-15-26/h11-15,18-20,22-25,30-32,42H,10,16-17,21H2,1-9H3,(H,37,46)(H,38,44)(H,39,43)(H,40,45)
InChIKeyWFWFJEXBERQRGB-UHFFFAOYSA-N
XLogP3.77
TPSA174.01 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500701.93
LogP ≤ 53.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 3-N-[5-hydroxy-2,7-dimethyl-8-[[1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]-5-[methyl(methylsulfonyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide with MolForge

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Related Compounds

3-N-[5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]amino]-8-oxooctan-4-yl]-5-[methyl(methylsulfonyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide
CID 69294138
3-N-[7-acetamido-5-hydroxy-2-methyl-8-[[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-8-oxooctan-4-yl]-5-[methyl(methylsulfonyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide
CID 69293819
3-N-[(2S)-1-[[3-hydroxy-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 46218713
[3-[[5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-8-oxooctan-4-yl]carbamoyl]-5-(1-phenylethylcarbamoyl)phenyl]-methylcarbamic acid
CID 91587817
3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1S)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 59569833
1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S)-1-[[(2S)-4-hydroxy-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide
CID 11342913
methyl (2S)-2-[[(2R,4S,5S)-5-[[3-[benzylsulfonyl(methyl)amino]benzoyl]amino]-4-hydroxy-2,7-dimethyloctanoyl]amino]butanoate
CID 142672295
3-N-[(2S,3S,5R)-1-[(3,5-difluorophenyl)methoxy]-6-[[(2S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-methyl-6-oxohexan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 46881101
1-N-[(2S,3R)-3-hydroxy-4-[[(2S,3S)-3-hydroxy-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-1-phenylbutan-2-yl]-3-N-methyl-5-[methyl(methylsulfonyl)amino]-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 132549538
3-N-[(2S,3S)-3-hydroxy-4-[4-(2-methylpropyl)triazol-1-yl]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 71487914
3-amino-N-[8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]-5-[benzylsulfonyl(methyl)amino]benzamide
CID 91057455
1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[iodomethylsulfonyl(methyl)amino]-3-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide
CID 142987177

Frequently Asked Questions

What is the IUPAC name of 3-N-[5-hydroxy-2,7-dimethyl-8-[[1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]-5-[methyl(methylsulfonyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide?
The IUPAC name of 3-N-[5-hydroxy-2,7-dimethyl-8-[[1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]-5-[methyl(methylsulfonyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide (CID 69293321) is 3-N-[5-hydroxy-2,7-dimethyl-8-[[1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]-5-[methyl(methylsulfonyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-[5-hydroxy-2,7-dimethyl-8-[[1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]-5-[methyl(methylsulfonyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-[5-hydroxy-2,7-dimethyl-8-[[1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]-5-[methyl(methylsulfonyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide is CCC(NC(=O)C(C)CC(O)C(CC(C)C)NC(=O)c1cc(C(=O)NC(C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NCC(C)C.
What is the InChIKey of 3-N-[5-hydroxy-2,7-dimethyl-8-[[1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]-5-[methyl(methylsulfonyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide?
The InChIKey is WFWFJEXBERQRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H55N5O7S/c1-10-30(36(46)37-21-23(4)5)39-33(43)24(6)17-32(42)31(16-22(2)3)40-35(45)28-18-27(19-29(20-28)41(8)49(9,47)48)34(44)38-25(7)26-14-12-11-13-15-26/h11-15,18-20,22-25,30-32,42H,10,16-17,21H2,1-9H3,(H,37,46)(H,38,44)(H,39,43)(H,40,45).
What are the key properties of 3-N-[5-hydroxy-2,7-dimethyl-8-[[1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]-5-[methyl(methylsulfonyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide?
3-N-[5-hydroxy-2,7-dimethyl-8-[[1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]-5-[methyl(methylsulfonyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide has a molecular weight of 701.93 g/mol, XLogP of 3.77, 18 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[5-hydroxy-2,7-dimethyl-8-[[1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]-5-[methyl(methylsulfonyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 69293321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).