1-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]cyclohexane-1-carboxylic acid

C21H32N4O7 — CID 15479945

IUPAC1-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]cyclohexane-1-carboxylic acid
SMILESCc1cn(CC(=O)N(CCNC(=O)OC(C)(C)C)C2(C(=O)O)CCCCC2)c(=O)[nH]c1=O
InChIInChI=1S/C21H32N4O7/c1-14-12-24(18(30)23-16(14)27)13-15(26)25(11-10-22-19(31)32-20(2,3)4)21(17(28)29)8-6-5-7-9-21/h12H,5-11,13H2,1-4H3,(H,22,31)(H,28,29)(H,23,27,30)
InChIKeyCJCGBMJGTRWPHM-UHFFFAOYSA-N
MW452.51 g/mol
LogP0.99
Rot. Bonds7

About 1-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]cyclohexane-1-carboxylic acid

1-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 15479945) has the molecular formula C21H32N4O7 and a molecular weight of 452.51 g/mol. Its IUPAC name is 1-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]cyclohexane-1-carboxylic acid
PubChem CID15479945
Molecular FormulaC21H32N4O7
Molecular Weight452.51 g/mol
Exact Mass452.23
IUPAC Name1-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]cyclohexane-1-carboxylic acid
SMILESCc1cn(CC(=O)N(CCNC(=O)OC(C)(C)C)C2(C(=O)O)CCCCC2)c(=O)[nH]c1=O
InChIInChI=1S/C21H32N4O7/c1-14-12-24(18(30)23-16(14)27)13-15(26)25(11-10-22-19(31)32-20(2,3)4)21(17(28)29)8-6-5-7-9-21/h12H,5-11,13H2,1-4H3,(H,22,31)(H,28,29)(H,23,27,30)
InChIKeyCJCGBMJGTRWPHM-UHFFFAOYSA-N
XLogP0.99
TPSA150.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[[2-Amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 70288578
methyl (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]octanoate
CID 11733575
(2R)-4-methyl-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]pentanoic acid
CID 15407984
1-[[2-(2,4-Dioxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 43358913
2-[[2-(5-Methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]dodecanoic acid
CID 46217831
(2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 100941829
(2R)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 100941830
(2R)-3-cyclohexyl-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]propanoic acid
CID 100945780
1-[2-(Ethoxycarbonylamino)ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 101061582
(2R)-6-amino-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]hexanoic acid
CID 101197188
(2S)-6-amino-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]hexanoic acid
CID 101197189
(R)-4-((1R,3S)-3-Acetyl-2,2-dimethylcyclobutyl)-2-(N-(2-((tert-butoxycarbonyl)amino)ethyl)-2-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamido)butanoic acid
CID 101424218

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]cyclohexane-1-carboxylic acid (CID 15479945) is 1-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]cyclohexane-1-carboxylic acid is Cc1cn(CC(=O)N(CCNC(=O)OC(C)(C)C)C2(C(=O)O)CCCCC2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is CJCGBMJGTRWPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O7/c1-14-12-24(18(30)23-16(14)27)13-15(26)25(11-10-22-19(31)32-20(2,3)4)21(17(28)29)8-6-5-7-9-21/h12H,5-11,13H2,1-4H3,(H,22,31)(H,28,29)(H,23,27,30).
What are the key properties of 1-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]cyclohexane-1-carboxylic acid?
1-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 452.51 g/mol, XLogP of 0.99, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 15479945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).