N-[1-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)acetamide;(2E)-2-(anilinomethylidene)butanal;ethane;methanamine

C29H51N5O3 — CID 143116338

IUPACN-[1-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)acetamide;(2E)-2-(anilinomethylidene)butanal;ethane;methanamine
SMILESCC.CC/C(C=O)=C\Nc1ccccc1.CN.CNCC(=O)NC(C(=O)N1CC[C@H]2CCC[C@H]21)C(C)C
InChIInChI=1S/C15H27N3O2.C11H13NO.C2H6.CH5N/c1-10(2)14(17-13(19)9-16-3)15(20)18-8-7-11-5-4-6-12(11)18;1-2-10(9-13)8-12-11-6-4-3-5-7-11;2*1-2/h10-12,14,16H,4-9H2,1-3H3,(H,17,19);3-9,12H,2H2,1H3;1-2H3;2H2,1H3/b;10-8+;;/t11-,12-,14?;;;/m1.../s1
InChIKeyKZRBVCWTJMABDK-OLRPHYQGSA-N
MW517.76 g/mol
LogP3.94
Rot. Bonds9

About N-[1-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)acetamide;(2E)-2-(anilinomethylidene)butanal;ethane;methanamine

N-[1-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)acetamide;(2E)-2-(anilinomethylidene)butanal;ethane;methanamine (PubChem CID 143116338) has the molecular formula C29H51N5O3 and a molecular weight of 517.76 g/mol. Its IUPAC name is N-[1-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)acetamide;(2E)-2-(anilinomethylidene)butanal;ethane;methanamine.

Molecular Properties

Compound NameN-[1-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)acetamide;(2E)-2-(anilinomethylidene)butanal;ethane;methanamine
PubChem CID143116338
Molecular FormulaC29H51N5O3
Molecular Weight517.76 g/mol
Exact Mass517.40
IUPAC NameN-[1-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)acetamide;(2E)-2-(anilinomethylidene)butanal;ethane;methanamine
SMILESCC.CC/C(C=O)=C\Nc1ccccc1.CN.CNCC(=O)NC(C(=O)N1CC[C@H]2CCC[C@H]21)C(C)C
InChIInChI=1S/C15H27N3O2.C11H13NO.C2H6.CH5N/c1-10(2)14(17-13(19)9-16-3)15(20)18-8-7-11-5-4-6-12(11)18;1-2-10(9-13)8-12-11-6-4-3-5-7-11;2*1-2/h10-12,14,16H,4-9H2,1-3H3,(H,17,19);3-9,12H,2H2,1H3;1-2H3;2H2,1H3/b;10-8+;;/t11-,12-,14?;;;/m1.../s1
InChIKeyKZRBVCWTJMABDK-OLRPHYQGSA-N
XLogP3.94
TPSA116.56 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.76
LogP ≤ 53.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[1-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)acetamide;(2E)-2-(anilinomethylidene)butanal;ethane;methanamine with MolForge

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Related Compounds

1-[(2S)-1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea
CID 95269574
(2S)-1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-amino-3-methylbutan-1-one
CID 65320801
(2S)-N-[1-[(3aR,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 71002009
ethyl (2S)-2-[[(2S)-1-(3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl)-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 90766489
2-amino-N-[(2S)-1-[(2S)-2-(2,3-dioxo-3-phenylpropanoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide;hydrobromide
CID 141234271
(2S)-1-(3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl)-2-aminobutan-1-one
CID 131107402
(2S)-1-[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]-N-[(3Z,5Z)-1-phenylocta-3,5-dienyl]pyrrolidine-2-carboxamide
CID 143082763
(2S)-N-[(2S)-1-[(3aR,6aS)-6-[(2-phenylacetyl)amino]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 143116318
1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-bromobutan-1-one
CID 65319513
(2S)-1-(2-benzamido-3-methylbutanoyl)pyrrolidine-2-carboxylic acid
CID 135315648
(2S)-1-[(2S)-2-benzamido-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 126678475
N-[(2S)-1-[(3aS,6aR)-4-(cyclopropanecarbonyl)-5-oxospiro[2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole-6,1'-cyclobutane]-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenoxyacetamide
CID 11145085

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)acetamide;(2E)-2-(anilinomethylidene)butanal;ethane;methanamine?
The IUPAC name of N-[1-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)acetamide;(2E)-2-(anilinomethylidene)butanal;ethane;methanamine (CID 143116338) is N-[1-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)acetamide;(2E)-2-(anilinomethylidene)butanal;ethane;methanamine.
What is the SMILES notation for N-[1-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)acetamide;(2E)-2-(anilinomethylidene)butanal;ethane;methanamine?
The canonical SMILES for N-[1-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)acetamide;(2E)-2-(anilinomethylidene)butanal;ethane;methanamine is CC.CC/C(C=O)=C\Nc1ccccc1.CN.CNCC(=O)NC(C(=O)N1CC[C@H]2CCC[C@H]21)C(C)C.
What is the InChIKey of N-[1-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)acetamide;(2E)-2-(anilinomethylidene)butanal;ethane;methanamine?
The InChIKey is KZRBVCWTJMABDK-OLRPHYQGSA-N. The full InChI is InChI=1S/C15H27N3O2.C11H13NO.C2H6.CH5N/c1-10(2)14(17-13(19)9-16-3)15(20)18-8-7-11-5-4-6-12(11)18;1-2-10(9-13)8-12-11-6-4-3-5-7-11;2*1-2/h10-12,14,16H,4-9H2,1-3H3,(H,17,19);3-9,12H,2H2,1H3;1-2H3;2H2,1H3/b;10-8+;;/t11-,12-,14?;;;/m1.../s1.
What are the key properties of N-[1-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)acetamide;(2E)-2-(anilinomethylidene)butanal;ethane;methanamine?
N-[1-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)acetamide;(2E)-2-(anilinomethylidene)butanal;ethane;methanamine has a molecular weight of 517.76 g/mol, XLogP of 3.94, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)acetamide;(2E)-2-(anilinomethylidene)butanal;ethane;methanamine is sourced from PubChem (CID 143116338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).