ethane;2-[(3-ethylphenyl)carbamoylamino]acetamide;[4-oxo-4-[2-[2-(1-oxopropan-2-ylcarbamoyl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl] 1-methylpyrrolidine-2-carboxylate;toluene

C44H67N7O8 — CID 144801382

IUPACethane;2-[(3-ethylphenyl)carbamoylamino]acetamide;[4-oxo-4-[2-[2-(1-oxopropan-2-ylcarbamoyl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl] 1-methylpyrrolidine-2-carboxylate;toluene
SMILESCC.CC(C=O)NC(=O)C1CCCCN1C(=O)C1CCCN1C(=O)CC(C)OC(=O)C1CCCN1C.CCc1cccc(NC(=O)NCC(N)=O)c1.Cc1ccccc1
InChIInChI=1S/C24H38N4O6.C11H15N3O2.C7H8.C2H6/c1-16(15-29)25-22(31)18-8-4-5-12-28(18)23(32)19-9-7-13-27(19)21(30)14-17(2)34-24(33)20-10-6-11-26(20)3;1-2-8-4-3-5-9(6-8)14-11(16)13-7-10(12)15;1-7-5-3-2-4-6-7;1-2/h15-20H,4-14H2,1-3H3,(H,25,31);3-6H,2,7H2,1H3,(H2,12,15)(H2,13,14,16);2-6H,1H3;1-2H3
InChIKeyGGFWBVVLIITANS-UHFFFAOYSA-N
MW822.06 g/mol
LogP4.36
Rot. Bonds12

About ethane;2-[(3-ethylphenyl)carbamoylamino]acetamide;[4-oxo-4-[2-[2-(1-oxopropan-2-ylcarbamoyl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl] 1-methylpyrrolidine-2-carboxylate;toluene

ethane;2-[(3-ethylphenyl)carbamoylamino]acetamide;[4-oxo-4-[2-[2-(1-oxopropan-2-ylcarbamoyl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl] 1-methylpyrrolidine-2-carboxylate;toluene (PubChem CID 144801382) has the molecular formula C44H67N7O8 and a molecular weight of 822.06 g/mol. Its IUPAC name is ethane;2-[(3-ethylphenyl)carbamoylamino]acetamide;[4-oxo-4-[2-[2-(1-oxopropan-2-ylcarbamoyl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl] 1-methylpyrrolidine-2-carboxylate;toluene.

Molecular Properties

Compound Nameethane;2-[(3-ethylphenyl)carbamoylamino]acetamide;[4-oxo-4-[2-[2-(1-oxopropan-2-ylcarbamoyl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl] 1-methylpyrrolidine-2-carboxylate;toluene
PubChem CID144801382
Molecular FormulaC44H67N7O8
Molecular Weight822.06 g/mol
Exact Mass821.51
IUPAC Nameethane;2-[(3-ethylphenyl)carbamoylamino]acetamide;[4-oxo-4-[2-[2-(1-oxopropan-2-ylcarbamoyl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl] 1-methylpyrrolidine-2-carboxylate;toluene
SMILESCC.CC(C=O)NC(=O)C1CCCCN1C(=O)C1CCCN1C(=O)CC(C)OC(=O)C1CCCN1C.CCc1cccc(NC(=O)NCC(N)=O)c1.Cc1ccccc1
InChIInChI=1S/C24H38N4O6.C11H15N3O2.C7H8.C2H6/c1-16(15-29)25-22(31)18-8-4-5-12-28(18)23(32)19-9-7-13-27(19)21(30)14-17(2)34-24(33)20-10-6-11-26(20)3;1-2-8-4-3-5-9(6-8)14-11(16)13-7-10(12)15;1-7-5-3-2-4-6-7;1-2/h15-20H,4-14H2,1-3H3,(H,25,31);3-6H,2,7H2,1H3,(H2,12,15)(H2,13,14,16);2-6H,1H3;1-2H3
InChIKeyGGFWBVVLIITANS-UHFFFAOYSA-N
XLogP4.36
TPSA200.55 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500822.06
LogP ≤ 54.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze ethane;2-[(3-ethylphenyl)carbamoylamino]acetamide;[4-oxo-4-[2-[2-(1-oxopropan-2-ylcarbamoyl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl] 1-methylpyrrolidine-2-carboxylate;toluene with MolForge

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Related Compounds

[3-[4-hydroxy-2-[2-(1-oxopropan-2-ylcarbamoyl)piperidine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropyl] 1,4-dimethylpyrrolidine-2-carboxylate;2-(phenylcarbamoylamino)acetamide;toluene
CID 144801393
1,3-difluoro-5-methylbenzene;[4-oxo-4-[2-[2-(propan-2-ylcarbamoyl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl] 1-formylpyrrolidine-2-carboxylate;2-[[4-(trifluoromethyl)phenyl]carbamoylamino]acetamide
CID 145149997
[4-oxo-4-[2-[2-(1-oxopropan-2-ylcarbamoyl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl] formate
CID 137381959
1-(1-methylpyrrolidine-2-carbonyl)-N-(1-oxopropan-2-yl)piperidine-2-carboxamide
CID 167146705
[4-oxo-4-[2-[2-(propan-2-ylcarbamoyl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl] 1-formylazepane-2-carboxylate
CID 137382095
[3-[2-[2-[[1-[(4R)-2,4-dimethylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropyl] formate;2-(pyridin-2-ylcarbamoylamino)acetamide;toluene
CID 145149991
2-[(3-ethylphenyl)carbamoylamino]acetamide
CID 144801383
[4-oxo-4-[2-[3-(propan-2-ylcarbamoyl)morpholine-4-carbonyl]pyrrolidin-1-yl]butan-2-yl] 1-formylpyrrolidine-2-carboxylate
CID 145150044
benzyl 3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoate
CID 59515941
2-[1-[(3-ethylphenyl)carbamoyl]piperidin-2-yl]acetic acid
CID 61189756
ethyl (2S)-1-[(2S)-1-[2-(4-phenylbutanoylamino)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 11704913
N-[1-(3-acetamidophenyl)ethyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 47722251

Frequently Asked Questions

What is the IUPAC name of ethane;2-[(3-ethylphenyl)carbamoylamino]acetamide;[4-oxo-4-[2-[2-(1-oxopropan-2-ylcarbamoyl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl] 1-methylpyrrolidine-2-carboxylate;toluene?
The IUPAC name of ethane;2-[(3-ethylphenyl)carbamoylamino]acetamide;[4-oxo-4-[2-[2-(1-oxopropan-2-ylcarbamoyl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl] 1-methylpyrrolidine-2-carboxylate;toluene (CID 144801382) is ethane;2-[(3-ethylphenyl)carbamoylamino]acetamide;[4-oxo-4-[2-[2-(1-oxopropan-2-ylcarbamoyl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl] 1-methylpyrrolidine-2-carboxylate;toluene.
What is the SMILES notation for ethane;2-[(3-ethylphenyl)carbamoylamino]acetamide;[4-oxo-4-[2-[2-(1-oxopropan-2-ylcarbamoyl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl] 1-methylpyrrolidine-2-carboxylate;toluene?
The canonical SMILES for ethane;2-[(3-ethylphenyl)carbamoylamino]acetamide;[4-oxo-4-[2-[2-(1-oxopropan-2-ylcarbamoyl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl] 1-methylpyrrolidine-2-carboxylate;toluene is CC.CC(C=O)NC(=O)C1CCCCN1C(=O)C1CCCN1C(=O)CC(C)OC(=O)C1CCCN1C.CCc1cccc(NC(=O)NCC(N)=O)c1.Cc1ccccc1.
What is the InChIKey of ethane;2-[(3-ethylphenyl)carbamoylamino]acetamide;[4-oxo-4-[2-[2-(1-oxopropan-2-ylcarbamoyl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl] 1-methylpyrrolidine-2-carboxylate;toluene?
The InChIKey is GGFWBVVLIITANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N4O6.C11H15N3O2.C7H8.C2H6/c1-16(15-29)25-22(31)18-8-4-5-12-28(18)23(32)19-9-7-13-27(19)21(30)14-17(2)34-24(33)20-10-6-11-26(20)3;1-2-8-4-3-5-9(6-8)14-11(16)13-7-10(12)15;1-7-5-3-2-4-6-7;1-2/h15-20H,4-14H2,1-3H3,(H,25,31);3-6H,2,7H2,1H3,(H2,12,15)(H2,13,14,16);2-6H,1H3;1-2H3.
What are the key properties of ethane;2-[(3-ethylphenyl)carbamoylamino]acetamide;[4-oxo-4-[2-[2-(1-oxopropan-2-ylcarbamoyl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl] 1-methylpyrrolidine-2-carboxylate;toluene?
ethane;2-[(3-ethylphenyl)carbamoylamino]acetamide;[4-oxo-4-[2-[2-(1-oxopropan-2-ylcarbamoyl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl] 1-methylpyrrolidine-2-carboxylate;toluene has a molecular weight of 822.06 g/mol, XLogP of 4.36, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[(3-ethylphenyl)carbamoylamino]acetamide;[4-oxo-4-[2-[2-(1-oxopropan-2-ylcarbamoyl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl] 1-methylpyrrolidine-2-carboxylate;toluene is sourced from PubChem (CID 144801382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).