acetylene;(2S)-1-(4,4-dimethylpent-1-en-2-yl)-N-[(4S)-4-methyl-5-methylidenehept-6-en-3-yl]pyrrolidine-2-carboxamide;ethane;methanamine

C26H49N3O — CID 142882526

IUPACacetylene;(2S)-1-(4,4-dimethylpent-1-en-2-yl)-N-[(4S)-4-methyl-5-methylidenehept-6-en-3-yl]pyrrolidine-2-carboxamide;ethane;methanamine
SMILESC#C.C=CC(=C)[C@H](C)C(CC)NC(=O)[C@@H]1CCCN1C(=C)CC(C)(C)C.CC.CN
InChIInChI=1S/C21H36N2O.C2H6.C2H2.CH5N/c1-9-15(3)17(5)18(10-2)22-20(24)19-12-11-13-23(19)16(4)14-21(6,7)8;3*1-2/h9,17-19H,1,3-4,10-14H2,2,5-8H3,(H,22,24);1-2H3;1-2H;2H2,1H3/t17-,18?,19-;;;/m0.../s1
InChIKeyOCUUROFTAWEEON-FBQKOVTISA-N
MW419.70 g/mol
LogP5.52
Rot. Bonds8

About acetylene;(2S)-1-(4,4-dimethylpent-1-en-2-yl)-N-[(4S)-4-methyl-5-methylidenehept-6-en-3-yl]pyrrolidine-2-carboxamide;ethane;methanamine

acetylene;(2S)-1-(4,4-dimethylpent-1-en-2-yl)-N-[(4S)-4-methyl-5-methylidenehept-6-en-3-yl]pyrrolidine-2-carboxamide;ethane;methanamine (PubChem CID 142882526) has the molecular formula C26H49N3O and a molecular weight of 419.70 g/mol. Its IUPAC name is acetylene;(2S)-1-(4,4-dimethylpent-1-en-2-yl)-N-[(4S)-4-methyl-5-methylidenehept-6-en-3-yl]pyrrolidine-2-carboxamide;ethane;methanamine.

Molecular Properties

Compound Nameacetylene;(2S)-1-(4,4-dimethylpent-1-en-2-yl)-N-[(4S)-4-methyl-5-methylidenehept-6-en-3-yl]pyrrolidine-2-carboxamide;ethane;methanamine
PubChem CID142882526
Molecular FormulaC26H49N3O
Molecular Weight419.70 g/mol
Exact Mass419.39
IUPAC Nameacetylene;(2S)-1-(4,4-dimethylpent-1-en-2-yl)-N-[(4S)-4-methyl-5-methylidenehept-6-en-3-yl]pyrrolidine-2-carboxamide;ethane;methanamine
SMILESC#C.C=CC(=C)[C@H](C)C(CC)NC(=O)[C@@H]1CCCN1C(=C)CC(C)(C)C.CC.CN
InChIInChI=1S/C21H36N2O.C2H6.C2H2.CH5N/c1-9-15(3)17(5)18(10-2)22-20(24)19-12-11-13-23(19)16(4)14-21(6,7)8;3*1-2/h9,17-19H,1,3-4,10-14H2,2,5-8H3,(H,22,24);1-2H3;1-2H;2H2,1H3/t17-,18?,19-;;;/m0.../s1
InChIKeyOCUUROFTAWEEON-FBQKOVTISA-N
XLogP5.52
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.70
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetylene;(2S)-1-(4,4-dimethylpent-1-en-2-yl)-N-[(4S)-4-methyl-5-methylidenehept-6-en-3-yl]pyrrolidine-2-carboxamide;ethane;methanamine?
The IUPAC name of acetylene;(2S)-1-(4,4-dimethylpent-1-en-2-yl)-N-[(4S)-4-methyl-5-methylidenehept-6-en-3-yl]pyrrolidine-2-carboxamide;ethane;methanamine (CID 142882526) is acetylene;(2S)-1-(4,4-dimethylpent-1-en-2-yl)-N-[(4S)-4-methyl-5-methylidenehept-6-en-3-yl]pyrrolidine-2-carboxamide;ethane;methanamine.
What is the SMILES notation for acetylene;(2S)-1-(4,4-dimethylpent-1-en-2-yl)-N-[(4S)-4-methyl-5-methylidenehept-6-en-3-yl]pyrrolidine-2-carboxamide;ethane;methanamine?
The canonical SMILES for acetylene;(2S)-1-(4,4-dimethylpent-1-en-2-yl)-N-[(4S)-4-methyl-5-methylidenehept-6-en-3-yl]pyrrolidine-2-carboxamide;ethane;methanamine is C#C.C=CC(=C)[C@H](C)C(CC)NC(=O)[C@@H]1CCCN1C(=C)CC(C)(C)C.CC.CN.
What is the InChIKey of acetylene;(2S)-1-(4,4-dimethylpent-1-en-2-yl)-N-[(4S)-4-methyl-5-methylidenehept-6-en-3-yl]pyrrolidine-2-carboxamide;ethane;methanamine?
The InChIKey is OCUUROFTAWEEON-FBQKOVTISA-N. The full InChI is InChI=1S/C21H36N2O.C2H6.C2H2.CH5N/c1-9-15(3)17(5)18(10-2)22-20(24)19-12-11-13-23(19)16(4)14-21(6,7)8;3*1-2/h9,17-19H,1,3-4,10-14H2,2,5-8H3,(H,22,24);1-2H3;1-2H;2H2,1H3/t17-,18?,19-;;;/m0.../s1.
What are the key properties of acetylene;(2S)-1-(4,4-dimethylpent-1-en-2-yl)-N-[(4S)-4-methyl-5-methylidenehept-6-en-3-yl]pyrrolidine-2-carboxamide;ethane;methanamine?
acetylene;(2S)-1-(4,4-dimethylpent-1-en-2-yl)-N-[(4S)-4-methyl-5-methylidenehept-6-en-3-yl]pyrrolidine-2-carboxamide;ethane;methanamine has a molecular weight of 419.70 g/mol, XLogP of 5.52, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(2S)-1-(4,4-dimethylpent-1-en-2-yl)-N-[(4S)-4-methyl-5-methylidenehept-6-en-3-yl]pyrrolidine-2-carboxamide;ethane;methanamine is sourced from PubChem (CID 142882526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).