methyl 2-[[4-(4,5-dicarbamoyltriazol-1-yl)-1-(1-methylpyrrole-2-carbonyl)piperidine-2-carbonyl]amino]-4-methylpentanoate

C23H32N8O6 — CID 3867231

IUPACmethyl 2-[[4-(4,5-dicarbamoyltriazol-1-yl)-1-(1-methylpyrrole-2-carbonyl)piperidine-2-carbonyl]amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)C1CC(n2nnc(C(N)=O)c2C(N)=O)CCN1C(=O)c1cccn1C
InChIInChI=1S/C23H32N8O6/c1-12(2)10-14(23(36)37-4)26-21(34)16-11-13(31-18(20(25)33)17(19(24)32)27-28-31)7-9-30(16)22(35)15-6-5-8-29(15)3/h5-6,8,12-14,16H,7,9-11H2,1-4H3,(H2,24,32)(H2,25,33)(H,26,34)
InChIKeyQYWPHQTWSBDZCG-UHFFFAOYSA-N
MW516.56 g/mol
LogP-0.64
Rot. Bonds9

About methyl 2-[[4-(4,5-dicarbamoyltriazol-1-yl)-1-(1-methylpyrrole-2-carbonyl)piperidine-2-carbonyl]amino]-4-methylpentanoate

methyl 2-[[4-(4,5-dicarbamoyltriazol-1-yl)-1-(1-methylpyrrole-2-carbonyl)piperidine-2-carbonyl]amino]-4-methylpentanoate (PubChem CID 3867231) has the molecular formula C23H32N8O6 and a molecular weight of 516.56 g/mol. Its IUPAC name is methyl 2-[[4-(4,5-dicarbamoyltriazol-1-yl)-1-(1-methylpyrrole-2-carbonyl)piperidine-2-carbonyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[[4-(4,5-dicarbamoyltriazol-1-yl)-1-(1-methylpyrrole-2-carbonyl)piperidine-2-carbonyl]amino]-4-methylpentanoate
PubChem CID3867231
Molecular FormulaC23H32N8O6
Molecular Weight516.56 g/mol
Exact Mass516.24
IUPAC Namemethyl 2-[[4-(4,5-dicarbamoyltriazol-1-yl)-1-(1-methylpyrrole-2-carbonyl)piperidine-2-carbonyl]amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)C1CC(n2nnc(C(N)=O)c2C(N)=O)CCN1C(=O)c1cccn1C
InChIInChI=1S/C23H32N8O6/c1-12(2)10-14(23(36)37-4)26-21(34)16-11-13(31-18(20(25)33)17(19(24)32)27-28-31)7-9-30(16)22(35)15-6-5-8-29(15)3/h5-6,8,12-14,16H,7,9-11H2,1-4H3,(H2,24,32)(H2,25,33)(H,26,34)
InChIKeyQYWPHQTWSBDZCG-UHFFFAOYSA-N
XLogP-0.64
TPSA197.53 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.56
LogP ≤ 5-0.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze methyl 2-[[4-(4,5-dicarbamoyltriazol-1-yl)-1-(1-methylpyrrole-2-carbonyl)piperidine-2-carbonyl]amino]-4-methylpentanoate with MolForge

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Related Compounds

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
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-1-oxopropan-2-yl)carbamoyl]-1-(furan-2-carbonyl)piperidin-4-yl]triazole-4,5-dicarboxamide
CID 4997329
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
N-[(3S,5R)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-1-(1-methylpyrrole-2-carbonyl)pyrrolidin-3-yl]-1-methylpyrrole-2-carboxamide
CID 162811113
N-(1-amino-1-oxopropan-2-yl)-1-(1-methylpyrrole-2-carbonyl)-4-prop-2-enoxypiperidine-2-carboxamide
CID 3805629
methyl (2S)-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carboxylate
CID 101252038
methyl 1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carboxylate
CID 43409912
5-amino-4-[[1-(1-methylpyrrole-2-carbonyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 3791772
methyl 2-[[4-(cyclohexylcarbamoylamino)-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate
CID 3829240
methyl 2-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoate
CID 55871218
(2R)-1-(1-methylpyrrole-2-carbonyl)piperidine-2-carboxylic acid
CID 28741403

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(4,5-dicarbamoyltriazol-1-yl)-1-(1-methylpyrrole-2-carbonyl)piperidine-2-carbonyl]amino]-4-methylpentanoate?
The IUPAC name of methyl 2-[[4-(4,5-dicarbamoyltriazol-1-yl)-1-(1-methylpyrrole-2-carbonyl)piperidine-2-carbonyl]amino]-4-methylpentanoate (CID 3867231) is methyl 2-[[4-(4,5-dicarbamoyltriazol-1-yl)-1-(1-methylpyrrole-2-carbonyl)piperidine-2-carbonyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[[4-(4,5-dicarbamoyltriazol-1-yl)-1-(1-methylpyrrole-2-carbonyl)piperidine-2-carbonyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[[4-(4,5-dicarbamoyltriazol-1-yl)-1-(1-methylpyrrole-2-carbonyl)piperidine-2-carbonyl]amino]-4-methylpentanoate is COC(=O)C(CC(C)C)NC(=O)C1CC(n2nnc(C(N)=O)c2C(N)=O)CCN1C(=O)c1cccn1C.
What is the InChIKey of methyl 2-[[4-(4,5-dicarbamoyltriazol-1-yl)-1-(1-methylpyrrole-2-carbonyl)piperidine-2-carbonyl]amino]-4-methylpentanoate?
The InChIKey is QYWPHQTWSBDZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N8O6/c1-12(2)10-14(23(36)37-4)26-21(34)16-11-13(31-18(20(25)33)17(19(24)32)27-28-31)7-9-30(16)22(35)15-6-5-8-29(15)3/h5-6,8,12-14,16H,7,9-11H2,1-4H3,(H2,24,32)(H2,25,33)(H,26,34).
What are the key properties of methyl 2-[[4-(4,5-dicarbamoyltriazol-1-yl)-1-(1-methylpyrrole-2-carbonyl)piperidine-2-carbonyl]amino]-4-methylpentanoate?
methyl 2-[[4-(4,5-dicarbamoyltriazol-1-yl)-1-(1-methylpyrrole-2-carbonyl)piperidine-2-carbonyl]amino]-4-methylpentanoate has a molecular weight of 516.56 g/mol, XLogP of -0.64, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(4,5-dicarbamoyltriazol-1-yl)-1-(1-methylpyrrole-2-carbonyl)piperidine-2-carbonyl]amino]-4-methylpentanoate is sourced from PubChem (CID 3867231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).