[4-[[2-(2-amino-2-oxoethyl)-4-oxo-5-[(2,5,5-trimethyl-4-oxohexanoyl)amino]hexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate

C29H43N3O7 — CID 165019716

IUPAC[4-[[2-(2-amino-2-oxoethyl)-4-oxo-5-[(2,5,5-trimethyl-4-oxohexanoyl)amino]hexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
SMILESCC(CC(=O)C(C)(C)C)C(=O)NC(C)C(=O)CC(CC(N)=O)C(=O)Nc1ccc(COC(=O)C(C)(C)C)cc1
InChIInChI=1S/C29H43N3O7/c1-17(13-23(34)28(3,4)5)25(36)31-18(2)22(33)14-20(15-24(30)35)26(37)32-21-11-9-19(10-12-21)16-39-27(38)29(6,7)8/h9-12,17-18,20H,13-16H2,1-8H3,(H2,30,35)(H,31,36)(H,32,37)
InChIKeyMLTHVLITNZRVOF-UHFFFAOYSA-N
MW545.68 g/mol
LogP3.31
Rot. Bonds13

About [4-[[2-(2-amino-2-oxoethyl)-4-oxo-5-[(2,5,5-trimethyl-4-oxohexanoyl)amino]hexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate

[4-[[2-(2-amino-2-oxoethyl)-4-oxo-5-[(2,5,5-trimethyl-4-oxohexanoyl)amino]hexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate (PubChem CID 165019716) has the molecular formula C29H43N3O7 and a molecular weight of 545.68 g/mol. Its IUPAC name is [4-[[2-(2-amino-2-oxoethyl)-4-oxo-5-[(2,5,5-trimethyl-4-oxohexanoyl)amino]hexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[[2-(2-amino-2-oxoethyl)-4-oxo-5-[(2,5,5-trimethyl-4-oxohexanoyl)amino]hexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
PubChem CID165019716
Molecular FormulaC29H43N3O7
Molecular Weight545.68 g/mol
Exact Mass545.31
IUPAC Name[4-[[2-(2-amino-2-oxoethyl)-4-oxo-5-[(2,5,5-trimethyl-4-oxohexanoyl)amino]hexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
SMILESCC(CC(=O)C(C)(C)C)C(=O)NC(C)C(=O)CC(CC(N)=O)C(=O)Nc1ccc(COC(=O)C(C)(C)C)cc1
InChIInChI=1S/C29H43N3O7/c1-17(13-23(34)28(3,4)5)25(36)31-18(2)22(33)14-20(15-24(30)35)26(37)32-21-11-9-19(10-12-21)16-39-27(38)29(6,7)8/h9-12,17-18,20H,13-16H2,1-8H3,(H2,30,35)(H,31,36)(H,32,37)
InChIKeyMLTHVLITNZRVOF-UHFFFAOYSA-N
XLogP3.31
TPSA161.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.68
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [4-[[2-(2-amino-2-oxoethyl)-4-oxo-5-[(2,5,5-trimethyl-4-oxohexanoyl)amino]hexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

[4-[[2-[3-(carbamoylamino)propyl]-5-(2,2-dimethylpropanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 164947160
[4-[[(2R)-2-[3-(carbamoylamino)propyl]-5-(2,2-dimethylpropanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 165088520
[4-[[5-(tert-butylamino)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 148861047
(2S)-2-[(3S)-3-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxononanoyl]amino]-2-oxobutyl]-N-[4-(hydroxymethyl)phenyl]butanediamide
CID 159793612
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxohexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 157435063
[4-[[(2S,5R)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxohexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2S,5R)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 162069668
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(heptanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 157248877
[4-[[(2R,5S)-5-[[(2R)-6-(tert-butylamino)-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 147351584
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 166979839
[4-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]propanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 129177822
[4-[[(2S,5R)-5-[6-[(2-bromoacetyl)amino]hexanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 157441864
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(propan-2-ylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 138482614

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(2-amino-2-oxoethyl)-4-oxo-5-[(2,5,5-trimethyl-4-oxohexanoyl)amino]hexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [4-[[2-(2-amino-2-oxoethyl)-4-oxo-5-[(2,5,5-trimethyl-4-oxohexanoyl)amino]hexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate (CID 165019716) is [4-[[2-(2-amino-2-oxoethyl)-4-oxo-5-[(2,5,5-trimethyl-4-oxohexanoyl)amino]hexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[[2-(2-amino-2-oxoethyl)-4-oxo-5-[(2,5,5-trimethyl-4-oxohexanoyl)amino]hexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [4-[[2-(2-amino-2-oxoethyl)-4-oxo-5-[(2,5,5-trimethyl-4-oxohexanoyl)amino]hexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate is CC(CC(=O)C(C)(C)C)C(=O)NC(C)C(=O)CC(CC(N)=O)C(=O)Nc1ccc(COC(=O)C(C)(C)C)cc1.
What is the InChIKey of [4-[[2-(2-amino-2-oxoethyl)-4-oxo-5-[(2,5,5-trimethyl-4-oxohexanoyl)amino]hexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate?
The InChIKey is MLTHVLITNZRVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N3O7/c1-17(13-23(34)28(3,4)5)25(36)31-18(2)22(33)14-20(15-24(30)35)26(37)32-21-11-9-19(10-12-21)16-39-27(38)29(6,7)8/h9-12,17-18,20H,13-16H2,1-8H3,(H2,30,35)(H,31,36)(H,32,37).
What are the key properties of [4-[[2-(2-amino-2-oxoethyl)-4-oxo-5-[(2,5,5-trimethyl-4-oxohexanoyl)amino]hexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate?
[4-[[2-(2-amino-2-oxoethyl)-4-oxo-5-[(2,5,5-trimethyl-4-oxohexanoyl)amino]hexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate has a molecular weight of 545.68 g/mol, XLogP of 3.31, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(2-amino-2-oxoethyl)-4-oxo-5-[(2,5,5-trimethyl-4-oxohexanoyl)amino]hexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 165019716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).