N-[(2E,4E,6E)-2-ethenyl-5-ethyl-6-[1-(ethylideneamino)ethylidene]deca-2,4-dienyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

C33H51FN4O3 — CID 176967572

IUPACN-[(2E,4E,6E)-2-ethenyl-5-ethyl-6-[1-(ethylideneamino)ethylidene]deca-2,4-dienyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
SMILESC=C/C(=C\C=C(CC)\C(CCCC)=C(C)\N=C\C)CNC(=O)C1CCCN1C(=O)C(NC(=O)C1(F)CC1)C(C)(C)C
InChIInChI=1S/C33H51FN4O3/c1-9-13-15-26(23(5)35-12-4)25(11-3)18-17-24(10-2)22-36-29(39)27-16-14-21-38(27)30(40)28(32(6,7)8)37-31(41)33(34)19-20-33/h10,12,17-18,27-28H,2,9,11,13-16,19-22H2,1,3-8H3,(H,36,39)(H,37,41)/b24-17+,25-18+,26-23+,35-12+
InChIKeyNWYDTYGUEWSRBE-LRMJHIDASA-N
MW570.79 g/mol
LogP6.13
Rot. Bonds14

About N-[(2E,4E,6E)-2-ethenyl-5-ethyl-6-[1-(ethylideneamino)ethylidene]deca-2,4-dienyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

N-[(2E,4E,6E)-2-ethenyl-5-ethyl-6-[1-(ethylideneamino)ethylidene]deca-2,4-dienyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 176967572) has the molecular formula C33H51FN4O3 and a molecular weight of 570.79 g/mol. Its IUPAC name is N-[(2E,4E,6E)-2-ethenyl-5-ethyl-6-[1-(ethylideneamino)ethylidene]deca-2,4-dienyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[(2E,4E,6E)-2-ethenyl-5-ethyl-6-[1-(ethylideneamino)ethylidene]deca-2,4-dienyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
PubChem CID176967572
Molecular FormulaC33H51FN4O3
Molecular Weight570.79 g/mol
Exact Mass570.39
IUPAC NameN-[(2E,4E,6E)-2-ethenyl-5-ethyl-6-[1-(ethylideneamino)ethylidene]deca-2,4-dienyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
SMILESC=C/C(=C\C=C(CC)\C(CCCC)=C(C)\N=C\C)CNC(=O)C1CCCN1C(=O)C(NC(=O)C1(F)CC1)C(C)(C)C
InChIInChI=1S/C33H51FN4O3/c1-9-13-15-26(23(5)35-12-4)25(11-3)18-17-24(10-2)22-36-29(39)27-16-14-21-38(27)30(40)28(32(6,7)8)37-31(41)33(34)19-20-33/h10,12,17-18,27-28H,2,9,11,13-16,19-22H2,1,3-8H3,(H,36,39)(H,37,41)/b24-17+,25-18+,26-23+,35-12+
InChIKeyNWYDTYGUEWSRBE-LRMJHIDASA-N
XLogP6.13
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.79
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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,6E)-2-ethenyl-5-ethyl-6-[1-(ethylideneamino)ethylidene]deca-2,4-dienyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[(2E,4E,6E)-2-ethenyl-5-ethyl-6-[1-(ethylideneamino)ethylidene]deca-2,4-dienyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (CID 176967572) is N-[(2E,4E,6E)-2-ethenyl-5-ethyl-6-[1-(ethylideneamino)ethylidene]deca-2,4-dienyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[(2E,4E,6E)-2-ethenyl-5-ethyl-6-[1-(ethylideneamino)ethylidene]deca-2,4-dienyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[(2E,4E,6E)-2-ethenyl-5-ethyl-6-[1-(ethylideneamino)ethylidene]deca-2,4-dienyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is C=C/C(=C\C=C(CC)\C(CCCC)=C(C)\N=C\C)CNC(=O)C1CCCN1C(=O)C(NC(=O)C1(F)CC1)C(C)(C)C.
What is the InChIKey of N-[(2E,4E,6E)-2-ethenyl-5-ethyl-6-[1-(ethylideneamino)ethylidene]deca-2,4-dienyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
The InChIKey is NWYDTYGUEWSRBE-LRMJHIDASA-N. The full InChI is InChI=1S/C33H51FN4O3/c1-9-13-15-26(23(5)35-12-4)25(11-3)18-17-24(10-2)22-36-29(39)27-16-14-21-38(27)30(40)28(32(6,7)8)37-31(41)33(34)19-20-33/h10,12,17-18,27-28H,2,9,11,13-16,19-22H2,1,3-8H3,(H,36,39)(H,37,41)/b24-17+,25-18+,26-23+,35-12+.
What are the key properties of N-[(2E,4E,6E)-2-ethenyl-5-ethyl-6-[1-(ethylideneamino)ethylidene]deca-2,4-dienyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
N-[(2E,4E,6E)-2-ethenyl-5-ethyl-6-[1-(ethylideneamino)ethylidene]deca-2,4-dienyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 570.79 g/mol, XLogP of 6.13, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,4E,6E)-2-ethenyl-5-ethyl-6-[1-(ethylideneamino)ethylidene]deca-2,4-dienyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 176967572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).