[4-[[(2S,5S)-2,6-dimethyl-4-oxo-5-(propan-2-ylamino)heptanoyl]amino]phenyl]methyl 2-methylpropanoate

C23H36N2O4 — CID 167597377

IUPAC[4-[[(2S,5S)-2,6-dimethyl-4-oxo-5-(propan-2-ylamino)heptanoyl]amino]phenyl]methyl 2-methylpropanoate
SMILESCC(C)N[C@H](C(=O)C[C@H](C)C(=O)Nc1ccc(COC(=O)C(C)C)cc1)C(C)C
InChIInChI=1S/C23H36N2O4/c1-14(2)21(24-16(5)6)20(26)12-17(7)22(27)25-19-10-8-18(9-11-19)13-29-23(28)15(3)4/h8-11,14-17,21,24H,12-13H2,1-7H3,(H,25,27)/t17-,21-/m0/s1
InChIKeyJGLQFFJGRYYVKM-UWJYYQICSA-N
MW404.55 g/mol
LogP3.94
Rot. Bonds11

About [4-[[(2S,5S)-2,6-dimethyl-4-oxo-5-(propan-2-ylamino)heptanoyl]amino]phenyl]methyl 2-methylpropanoate

[4-[[(2S,5S)-2,6-dimethyl-4-oxo-5-(propan-2-ylamino)heptanoyl]amino]phenyl]methyl 2-methylpropanoate (PubChem CID 167597377) has the molecular formula C23H36N2O4 and a molecular weight of 404.55 g/mol. Its IUPAC name is [4-[[(2S,5S)-2,6-dimethyl-4-oxo-5-(propan-2-ylamino)heptanoyl]amino]phenyl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[4-[[(2S,5S)-2,6-dimethyl-4-oxo-5-(propan-2-ylamino)heptanoyl]amino]phenyl]methyl 2-methylpropanoate
PubChem CID167597377
Molecular FormulaC23H36N2O4
Molecular Weight404.55 g/mol
Exact Mass404.27
IUPAC Name[4-[[(2S,5S)-2,6-dimethyl-4-oxo-5-(propan-2-ylamino)heptanoyl]amino]phenyl]methyl 2-methylpropanoate
SMILESCC(C)N[C@H](C(=O)C[C@H](C)C(=O)Nc1ccc(COC(=O)C(C)C)cc1)C(C)C
InChIInChI=1S/C23H36N2O4/c1-14(2)21(24-16(5)6)20(26)12-17(7)22(27)25-19-10-8-18(9-11-19)13-29-23(28)15(3)4/h8-11,14-17,21,24H,12-13H2,1-7H3,(H,25,27)/t17-,21-/m0/s1
InChIKeyJGLQFFJGRYYVKM-UWJYYQICSA-N
XLogP3.94
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [4-[[(2S,5S)-2,6-dimethyl-4-oxo-5-(propan-2-ylamino)heptanoyl]amino]phenyl]methyl 2-methylpropanoate with MolForge

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Related Compounds

[4-[[(2S)-2-[[(2S)-3-methyl-2-(propan-2-ylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyliodanium
CID 148743505
[4-[[(2S)-2-[[(2S)-2-(tert-butylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 171770835
[4-[2-[[(2S)-3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]butanoyl]amino]propanoylamino]phenyl]methyl 2-methylpropanoate;molecular hydrogen
CID 157059657
[4-[[2-[[2-[[2-[[5-amino-5-oxo-2-(propan-2-ylamino)pentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate
CID 171804759
[4-(2-methylpropanoylamino)phenyl]methyl (2S)-3-iodo-2-methylpropanoate
CID 142531432
[4-[[(2R,5S)-5-acetamido-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 157471698
[4-(ethoxycarbonylamino)phenyl]methyl 2-methylpropanoate
CID 162728348
(2R,5S)-N-[4-(hydroxymethyl)phenyl]-2,5,6-trimethyl-4-oxoheptanamide
CID 157369639
[4-[[6-amino-2-[[3-methyl-2-(propan-2-ylamino)butanoyl]amino]hexanoyl]amino]phenyl]methyl acetate;ethane
CID 178057643
[4-[[5-(carbamoylamino)-2-[[3-methyl-2-(propan-2-ylamino)butanoyl]amino]pentanoyl]amino]phenyl]methoxymethanethioic S-acid
CID 178034027
[4-[[(2S)-2-[[(2S)-2-(tert-butylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 129102134
ethane;[4-(ethylamino)phenyl]methyl 2-methylpropanoate
CID 170794624

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S,5S)-2,6-dimethyl-4-oxo-5-(propan-2-ylamino)heptanoyl]amino]phenyl]methyl 2-methylpropanoate?
The IUPAC name of [4-[[(2S,5S)-2,6-dimethyl-4-oxo-5-(propan-2-ylamino)heptanoyl]amino]phenyl]methyl 2-methylpropanoate (CID 167597377) is [4-[[(2S,5S)-2,6-dimethyl-4-oxo-5-(propan-2-ylamino)heptanoyl]amino]phenyl]methyl 2-methylpropanoate.
What is the SMILES notation for [4-[[(2S,5S)-2,6-dimethyl-4-oxo-5-(propan-2-ylamino)heptanoyl]amino]phenyl]methyl 2-methylpropanoate?
The canonical SMILES for [4-[[(2S,5S)-2,6-dimethyl-4-oxo-5-(propan-2-ylamino)heptanoyl]amino]phenyl]methyl 2-methylpropanoate is CC(C)N[C@H](C(=O)C[C@H](C)C(=O)Nc1ccc(COC(=O)C(C)C)cc1)C(C)C.
What is the InChIKey of [4-[[(2S,5S)-2,6-dimethyl-4-oxo-5-(propan-2-ylamino)heptanoyl]amino]phenyl]methyl 2-methylpropanoate?
The InChIKey is JGLQFFJGRYYVKM-UWJYYQICSA-N. The full InChI is InChI=1S/C23H36N2O4/c1-14(2)21(24-16(5)6)20(26)12-17(7)22(27)25-19-10-8-18(9-11-19)13-29-23(28)15(3)4/h8-11,14-17,21,24H,12-13H2,1-7H3,(H,25,27)/t17-,21-/m0/s1.
What are the key properties of [4-[[(2S,5S)-2,6-dimethyl-4-oxo-5-(propan-2-ylamino)heptanoyl]amino]phenyl]methyl 2-methylpropanoate?
[4-[[(2S,5S)-2,6-dimethyl-4-oxo-5-(propan-2-ylamino)heptanoyl]amino]phenyl]methyl 2-methylpropanoate has a molecular weight of 404.55 g/mol, XLogP of 3.94, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S,5S)-2,6-dimethyl-4-oxo-5-(propan-2-ylamino)heptanoyl]amino]phenyl]methyl 2-methylpropanoate is sourced from PubChem (CID 167597377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).