N-[(2E,4E,6Z)-2,5-bis(ethenyl)-6-methylocta-2,4,6-trienyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;carbanide;ethane;yttrium

C32H52FN3O3Y-2 — CID 170703777

IUPACN-[(2E,4E,6Z)-2,5-bis(ethenyl)-6-methylocta-2,4,6-trienyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;carbanide;ethane;yttrium
SMILESC=C/C(=C\C=C(C=C)\C(C)=C/C)CNC(=O)C1CCCN1C(=O)C(NC(=O)C1(F)CC1)C(C)(C)C.CC.[CH3-].[CH3-].[Y]
InChIInChI=1S/C28H40FN3O3.C2H6.2CH3.Y/c1-8-19(4)21(10-3)14-13-20(9-2)18-30-24(33)22-12-11-17-32(22)25(34)23(27(5,6)7)31-26(35)28(29)15-16-28;1-2;;;/h8-10,13-14,22-23H,2-3,11-12,15-18H2,1,4-7H3,(H,30,33)(H,31,35);1-2H3;2*1H3;/q;;2*-1;/b19-8-,20-13+,21-14+;;;;
InChIKeyVOWWYMPJTRLSFT-SXTOOLFJSA-N
MW634.69 g/mol
LogP6.24
Rot. Bonds10

About N-[(2E,4E,6Z)-2,5-bis(ethenyl)-6-methylocta-2,4,6-trienyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;carbanide;ethane;yttrium

N-[(2E,4E,6Z)-2,5-bis(ethenyl)-6-methylocta-2,4,6-trienyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;carbanide;ethane;yttrium (PubChem CID 170703777) has the molecular formula C32H52FN3O3Y-2 and a molecular weight of 634.69 g/mol. Its IUPAC name is N-[(2E,4E,6Z)-2,5-bis(ethenyl)-6-methylocta-2,4,6-trienyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;carbanide;ethane;yttrium.

Molecular Properties

Compound NameN-[(2E,4E,6Z)-2,5-bis(ethenyl)-6-methylocta-2,4,6-trienyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;carbanide;ethane;yttrium
PubChem CID170703777
Molecular FormulaC32H52FN3O3Y-2
Molecular Weight634.69 g/mol
Exact Mass634.31
IUPAC NameN-[(2E,4E,6Z)-2,5-bis(ethenyl)-6-methylocta-2,4,6-trienyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;carbanide;ethane;yttrium
SMILESC=C/C(=C\C=C(C=C)\C(C)=C/C)CNC(=O)C1CCCN1C(=O)C(NC(=O)C1(F)CC1)C(C)(C)C.CC.[CH3-].[CH3-].[Y]
InChIInChI=1S/C28H40FN3O3.C2H6.2CH3.Y/c1-8-19(4)21(10-3)14-13-20(9-2)18-30-24(33)22-12-11-17-32(22)25(34)23(27(5,6)7)31-26(35)28(29)15-16-28;1-2;;;/h8-10,13-14,22-23H,2-3,11-12,15-18H2,1,4-7H3,(H,30,33)(H,31,35);1-2H3;2*1H3;/q;;2*-1;/b19-8-,20-13+,21-14+;;;;
InChIKeyVOWWYMPJTRLSFT-SXTOOLFJSA-N
XLogP6.24
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.69
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2E,4E,6Z)-2,5-bis(ethenyl)-6-methylocta-2,4,6-trienyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;carbanide;ethane;yttrium?
The IUPAC name of N-[(2E,4E,6Z)-2,5-bis(ethenyl)-6-methylocta-2,4,6-trienyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;carbanide;ethane;yttrium (CID 170703777) is N-[(2E,4E,6Z)-2,5-bis(ethenyl)-6-methylocta-2,4,6-trienyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;carbanide;ethane;yttrium.
What is the SMILES notation for N-[(2E,4E,6Z)-2,5-bis(ethenyl)-6-methylocta-2,4,6-trienyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;carbanide;ethane;yttrium?
The canonical SMILES for N-[(2E,4E,6Z)-2,5-bis(ethenyl)-6-methylocta-2,4,6-trienyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;carbanide;ethane;yttrium is C=C/C(=C\C=C(C=C)\C(C)=C/C)CNC(=O)C1CCCN1C(=O)C(NC(=O)C1(F)CC1)C(C)(C)C.CC.[CH3-].[CH3-].[Y].
What is the InChIKey of N-[(2E,4E,6Z)-2,5-bis(ethenyl)-6-methylocta-2,4,6-trienyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;carbanide;ethane;yttrium?
The InChIKey is VOWWYMPJTRLSFT-SXTOOLFJSA-N. The full InChI is InChI=1S/C28H40FN3O3.C2H6.2CH3.Y/c1-8-19(4)21(10-3)14-13-20(9-2)18-30-24(33)22-12-11-17-32(22)25(34)23(27(5,6)7)31-26(35)28(29)15-16-28;1-2;;;/h8-10,13-14,22-23H,2-3,11-12,15-18H2,1,4-7H3,(H,30,33)(H,31,35);1-2H3;2*1H3;/q;;2*-1;/b19-8-,20-13+,21-14+;;;;.
What are the key properties of N-[(2E,4E,6Z)-2,5-bis(ethenyl)-6-methylocta-2,4,6-trienyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;carbanide;ethane;yttrium?
N-[(2E,4E,6Z)-2,5-bis(ethenyl)-6-methylocta-2,4,6-trienyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;carbanide;ethane;yttrium has a molecular weight of 634.69 g/mol, XLogP of 6.24, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,4E,6Z)-2,5-bis(ethenyl)-6-methylocta-2,4,6-trienyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;carbanide;ethane;yttrium is sourced from PubChem (CID 170703777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).