1-[(2R,4S)-2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-1-(2-methoxyacetyl)piperidin-4-yl]triazole-4,5-dicarboxamide

C19H30N8O6 — CID 163094341

IUPAC1-[(2R,4S)-2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-1-(2-methoxyacetyl)piperidin-4-yl]triazole-4,5-dicarboxamide
SMILESCOCC(=O)N1CC[C@H](n2nnc(C(N)=O)c2C(N)=O)C[C@@H]1C(=O)N[C@H](CC(C)C)C(N)=O
InChIInChI=1S/C19H30N8O6/c1-9(2)6-11(16(20)29)23-19(32)12-7-10(4-5-26(12)13(28)8-33-3)27-15(18(22)31)14(17(21)30)24-25-27/h9-12H,4-8H2,1-3H3,(H2,20,29)(H2,21,30)(H2,22,31)(H,23,32)/t10-,11+,12+/m0/s1
InChIKeyZULHGAVWADVMOS-QJPTWQEYSA-N
MW466.50 g/mol
LogP-2.33
Rot. Bonds10

About 1-[(2R,4S)-2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-1-(2-methoxyacetyl)piperidin-4-yl]triazole-4,5-dicarboxamide

1-[(2R,4S)-2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-1-(2-methoxyacetyl)piperidin-4-yl]triazole-4,5-dicarboxamide (PubChem CID 163094341) has the molecular formula C19H30N8O6 and a molecular weight of 466.50 g/mol. Its IUPAC name is 1-[(2R,4S)-2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-1-(2-methoxyacetyl)piperidin-4-yl]triazole-4,5-dicarboxamide.

Molecular Properties

Compound Name1-[(2R,4S)-2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-1-(2-methoxyacetyl)piperidin-4-yl]triazole-4,5-dicarboxamide
PubChem CID163094341
Molecular FormulaC19H30N8O6
Molecular Weight466.50 g/mol
Exact Mass466.23
IUPAC Name1-[(2R,4S)-2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-1-(2-methoxyacetyl)piperidin-4-yl]triazole-4,5-dicarboxamide
SMILESCOCC(=O)N1CC[C@H](n2nnc(C(N)=O)c2C(N)=O)C[C@@H]1C(=O)N[C@H](CC(C)C)C(N)=O
InChIInChI=1S/C19H30N8O6/c1-9(2)6-11(16(20)29)23-19(32)12-7-10(4-5-26(12)13(28)8-33-3)27-15(18(22)31)14(17(21)30)24-25-27/h9-12H,4-8H2,1-3H3,(H2,20,29)(H2,21,30)(H2,22,31)(H,23,32)/t10-,11+,12+/m0/s1
InChIKeyZULHGAVWADVMOS-QJPTWQEYSA-N
XLogP-2.33
TPSA218.62 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 5-2.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

1-[(2R,4S)-2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-1-(pyrazine-2-carbonyl)piperidin-4-yl]triazole-4,5-dicarboxamide
CID 163079818
1-[2-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-1-(2-methoxyacetyl)piperidin-4-yl]triazole-4,5-dicarboxamide
CID 3392261
methyl 2-[[4-(4,5-dicarbamoyltriazol-1-yl)-1-(1-methylpyrrole-2-carbonyl)piperidine-2-carbonyl]amino]-4-methylpentanoate
CID 3867231
1-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]-1-(furan-2-carbonyl)piperidin-4-yl]triazole-4,5-dicarboxamide
CID 4997329
2-[2-[(2S,4S)-2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-(pyrazine-2-carbonylamino)piperidin-1-yl]-2-oxoethoxy]acetic acid
CID 7134339
acetamide;N-(1-amino-4-methyl-1-oxopentan-2-yl)-1-sulfanylpyrrolidine-2-carboxamide
CID 145380694
(2S,4R)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-4-[(4-fluorophenyl)methoxy]-1-(2-methoxyacetyl)piperidine-2-carboxamide
CID 11866117
(2R)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-(2-methoxyacetyl)piperazine-2-carboxamide
CID 11887607
(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid;hydrochloride
CID 139607955
(2S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-[2-(7-methoxy-2-oxochromen-4-yl)acetyl]pyrrolidine-2-carboxamide
CID 71464412
2-[[1-[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 18490528
(2S,4S)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-1-(2-methyl-1,3-thiazole-4-carbonyl)-4-(piperidine-4-carbonylamino)piperidine-2-carboxamide
CID 11882489

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S)-2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-1-(2-methoxyacetyl)piperidin-4-yl]triazole-4,5-dicarboxamide?
The IUPAC name of 1-[(2R,4S)-2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-1-(2-methoxyacetyl)piperidin-4-yl]triazole-4,5-dicarboxamide (CID 163094341) is 1-[(2R,4S)-2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-1-(2-methoxyacetyl)piperidin-4-yl]triazole-4,5-dicarboxamide.
What is the SMILES notation for 1-[(2R,4S)-2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-1-(2-methoxyacetyl)piperidin-4-yl]triazole-4,5-dicarboxamide?
The canonical SMILES for 1-[(2R,4S)-2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-1-(2-methoxyacetyl)piperidin-4-yl]triazole-4,5-dicarboxamide is COCC(=O)N1CC[C@H](n2nnc(C(N)=O)c2C(N)=O)C[C@@H]1C(=O)N[C@H](CC(C)C)C(N)=O.
What is the InChIKey of 1-[(2R,4S)-2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-1-(2-methoxyacetyl)piperidin-4-yl]triazole-4,5-dicarboxamide?
The InChIKey is ZULHGAVWADVMOS-QJPTWQEYSA-N. The full InChI is InChI=1S/C19H30N8O6/c1-9(2)6-11(16(20)29)23-19(32)12-7-10(4-5-26(12)13(28)8-33-3)27-15(18(22)31)14(17(21)30)24-25-27/h9-12H,4-8H2,1-3H3,(H2,20,29)(H2,21,30)(H2,22,31)(H,23,32)/t10-,11+,12+/m0/s1.
What are the key properties of 1-[(2R,4S)-2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-1-(2-methoxyacetyl)piperidin-4-yl]triazole-4,5-dicarboxamide?
1-[(2R,4S)-2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-1-(2-methoxyacetyl)piperidin-4-yl]triazole-4,5-dicarboxamide has a molecular weight of 466.50 g/mol, XLogP of -2.33, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S)-2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-1-(2-methoxyacetyl)piperidin-4-yl]triazole-4,5-dicarboxamide is sourced from PubChem (CID 163094341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).