[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

C36H53N5O7 — CID 91587817

IUPAC[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
SMILESCC(C)CC(NC(=O)c1cc(C(=O)NC(C)c2ccccc2)cc(N(C)C(=O)O)c1)C(O)CC(C)C(=O)NC(C(=O)NC(C)C)C(C)C
InChIInChI=1S/C36H53N5O7/c1-20(2)15-29(30(42)16-23(7)32(43)40-31(21(3)4)35(46)37-22(5)6)39-34(45)27-17-26(18-28(19-27)41(9)36(47)48)33(44)38-24(8)25-13-11-10-12-14-25/h10-14,17-24,29-31,42H,15-16H2,1-9H3,(H,37,46)(H,38,44)(H,39,45)(H,40,43)(H,47,48)
InChIKeyCEQBYQXXMJIKFS-UHFFFAOYSA-N
MW667.85 g/mol
LogP4.49
Rot. Bonds16

About [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

[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 (PubChem CID 91587817) has the molecular formula C36H53N5O7 and a molecular weight of 667.85 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID91587817
Molecular FormulaC36H53N5O7
Molecular Weight667.85 g/mol
Exact Mass667.39
IUPAC Name[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
SMILESCC(C)CC(NC(=O)c1cc(C(=O)NC(C)c2ccccc2)cc(N(C)C(=O)O)c1)C(O)CC(C)C(=O)NC(C(=O)NC(C)C)C(C)C
InChIInChI=1S/C36H53N5O7/c1-20(2)15-29(30(42)16-23(7)32(43)40-31(21(3)4)35(46)37-22(5)6)39-34(45)27-17-26(18-28(19-27)41(9)36(47)48)33(44)38-24(8)25-13-11-10-12-14-25/h10-14,17-24,29-31,42H,15-16H2,1-9H3,(H,37,46)(H,38,44)(H,39,45)(H,40,43)(H,47,48)
InChIKeyCEQBYQXXMJIKFS-UHFFFAOYSA-N
XLogP4.49
TPSA177.17 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.85
LogP ≤ 54.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze [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 with MolForge

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Related Compounds

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-[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-[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
5-(3-azido-2-hydroxypropoxy)-3-N-[5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide
CID 140527259
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
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
methyl (2S)-2-[[(2R,4S,5S)-5-[[3-[benzylsulfonyl(methyl)amino]benzoyl]amino]-4-hydroxy-2,7-dimethyloctanoyl]amino]butanoate
CID 142672295
(2S)-2-[[(2R,4S,5S)-5-[[3-(benzylsulfonylmethylamino)benzoyl]amino]-4-hydroxy-2,7-dimethyloctanoyl]amino]-3-methylbutanoic acid
CID 91448149
3-N-ethyl-1-N-[5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
CID 69293778
3-[methyl(sulfanyl)amino]-5-[[(1R)-1-phenylethyl]carbamoyl]benzoic acid
CID 88881280
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-[5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-N-propylbenzene-1,3-dicarboxamide
CID 69295566

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(C)CC(NC(=O)c1cc(C(=O)NC(C)c2ccccc2)cc(N(C)C(=O)O)c1)C(O)CC(C)C(=O)NC(C(=O)NC(C)C)C(C)C.
What is the InChIKey of [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?
The InChIKey is CEQBYQXXMJIKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H53N5O7/c1-20(2)15-29(30(42)16-23(7)32(43)40-31(21(3)4)35(46)37-22(5)6)39-34(45)27-17-26(18-28(19-27)41(9)36(47)48)33(44)38-24(8)25-13-11-10-12-14-25/h10-14,17-24,29-31,42H,15-16H2,1-9H3,(H,37,46)(H,38,44)(H,39,45)(H,40,43)(H,47,48).
What are the key properties of [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?
[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 has a molecular weight of 667.85 g/mol, XLogP of 4.49, 16 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 91587817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).