N-[(1E,3Z)-1-amino-4-cyclopropyl-5-iminopenta-1,3-dien-2-yl]-2-[(2S,5R)-2-(4-fluorophenyl)-5-methyl-4-(2-methylpropanoyl)piperazin-1-yl]-2-oxoacetamide

C25H32FN5O3 — CID 177260777

IUPACN-[(1E,3Z)-1-amino-4-cyclopropyl-5-iminopenta-1,3-dien-2-yl]-2-[(2S,5R)-2-(4-fluorophenyl)-5-methyl-4-(2-methylpropanoyl)piperazin-1-yl]-2-oxoacetamide
SMILES[H]/N=C/C(=C\C(=C/N)NC(=O)C(=O)N1C[C@@H](C)N(C(=O)C(C)C)C[C@@H]1c1ccc(F)cc1)C1CC1
InChIInChI=1S/C25H32FN5O3/c1-15(2)24(33)30-14-22(18-6-8-20(26)9-7-18)31(13-16(30)3)25(34)23(32)29-21(12-28)10-19(11-27)17-4-5-17/h6-12,15-17,22,27H,4-5,13-14,28H2,1-3H3,(H,29,32)/b19-10+,21-12+,27-11+/t16-,22-/m1/s1
InChIKeyBYRFXWQEXNRWEC-BFRBSVKISA-N
MW469.56 g/mol
LogP2.48
Rot. Bonds6

About N-[(1E,3Z)-1-amino-4-cyclopropyl-5-iminopenta-1,3-dien-2-yl]-2-[(2S,5R)-2-(4-fluorophenyl)-5-methyl-4-(2-methylpropanoyl)piperazin-1-yl]-2-oxoacetamide

N-[(1E,3Z)-1-amino-4-cyclopropyl-5-iminopenta-1,3-dien-2-yl]-2-[(2S,5R)-2-(4-fluorophenyl)-5-methyl-4-(2-methylpropanoyl)piperazin-1-yl]-2-oxoacetamide (PubChem CID 177260777) has the molecular formula C25H32FN5O3 and a molecular weight of 469.56 g/mol. Its IUPAC name is N-[(1E,3Z)-1-amino-4-cyclopropyl-5-iminopenta-1,3-dien-2-yl]-2-[(2S,5R)-2-(4-fluorophenyl)-5-methyl-4-(2-methylpropanoyl)piperazin-1-yl]-2-oxoacetamide.

Molecular Properties

Compound NameN-[(1E,3Z)-1-amino-4-cyclopropyl-5-iminopenta-1,3-dien-2-yl]-2-[(2S,5R)-2-(4-fluorophenyl)-5-methyl-4-(2-methylpropanoyl)piperazin-1-yl]-2-oxoacetamide
PubChem CID177260777
Molecular FormulaC25H32FN5O3
Molecular Weight469.56 g/mol
Exact Mass469.25
IUPAC NameN-[(1E,3Z)-1-amino-4-cyclopropyl-5-iminopenta-1,3-dien-2-yl]-2-[(2S,5R)-2-(4-fluorophenyl)-5-methyl-4-(2-methylpropanoyl)piperazin-1-yl]-2-oxoacetamide
SMILES[H]/N=C/C(=C\C(=C/N)NC(=O)C(=O)N1C[C@@H](C)N(C(=O)C(C)C)C[C@@H]1c1ccc(F)cc1)C1CC1
InChIInChI=1S/C25H32FN5O3/c1-15(2)24(33)30-14-22(18-6-8-20(26)9-7-18)31(13-16(30)3)25(34)23(32)29-21(12-28)10-19(11-27)17-4-5-17/h6-12,15-17,22,27H,4-5,13-14,28H2,1-3H3,(H,29,32)/b19-10+,21-12+,27-11+/t16-,22-/m1/s1
InChIKeyBYRFXWQEXNRWEC-BFRBSVKISA-N
XLogP2.48
TPSA119.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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-[(1E,3Z)-1-amino-4-cyclopropyl-5-iminopenta-1,3-dien-2-yl]-2-[(2S,5R)-2-(4-fluorophenyl)-5-methyl-4-(2-methylpropanoyl)piperazin-1-yl]-2-oxoacetamide?
The IUPAC name of N-[(1E,3Z)-1-amino-4-cyclopropyl-5-iminopenta-1,3-dien-2-yl]-2-[(2S,5R)-2-(4-fluorophenyl)-5-methyl-4-(2-methylpropanoyl)piperazin-1-yl]-2-oxoacetamide (CID 177260777) is N-[(1E,3Z)-1-amino-4-cyclopropyl-5-iminopenta-1,3-dien-2-yl]-2-[(2S,5R)-2-(4-fluorophenyl)-5-methyl-4-(2-methylpropanoyl)piperazin-1-yl]-2-oxoacetamide.
What is the SMILES notation for N-[(1E,3Z)-1-amino-4-cyclopropyl-5-iminopenta-1,3-dien-2-yl]-2-[(2S,5R)-2-(4-fluorophenyl)-5-methyl-4-(2-methylpropanoyl)piperazin-1-yl]-2-oxoacetamide?
The canonical SMILES for N-[(1E,3Z)-1-amino-4-cyclopropyl-5-iminopenta-1,3-dien-2-yl]-2-[(2S,5R)-2-(4-fluorophenyl)-5-methyl-4-(2-methylpropanoyl)piperazin-1-yl]-2-oxoacetamide is [H]/N=C/C(=C\C(=C/N)NC(=O)C(=O)N1C[C@@H](C)N(C(=O)C(C)C)C[C@@H]1c1ccc(F)cc1)C1CC1.
What is the InChIKey of N-[(1E,3Z)-1-amino-4-cyclopropyl-5-iminopenta-1,3-dien-2-yl]-2-[(2S,5R)-2-(4-fluorophenyl)-5-methyl-4-(2-methylpropanoyl)piperazin-1-yl]-2-oxoacetamide?
The InChIKey is BYRFXWQEXNRWEC-BFRBSVKISA-N. The full InChI is InChI=1S/C25H32FN5O3/c1-15(2)24(33)30-14-22(18-6-8-20(26)9-7-18)31(13-16(30)3)25(34)23(32)29-21(12-28)10-19(11-27)17-4-5-17/h6-12,15-17,22,27H,4-5,13-14,28H2,1-3H3,(H,29,32)/b19-10+,21-12+,27-11+/t16-,22-/m1/s1.
What are the key properties of N-[(1E,3Z)-1-amino-4-cyclopropyl-5-iminopenta-1,3-dien-2-yl]-2-[(2S,5R)-2-(4-fluorophenyl)-5-methyl-4-(2-methylpropanoyl)piperazin-1-yl]-2-oxoacetamide?
N-[(1E,3Z)-1-amino-4-cyclopropyl-5-iminopenta-1,3-dien-2-yl]-2-[(2S,5R)-2-(4-fluorophenyl)-5-methyl-4-(2-methylpropanoyl)piperazin-1-yl]-2-oxoacetamide has a molecular weight of 469.56 g/mol, XLogP of 2.48, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E,3Z)-1-amino-4-cyclopropyl-5-iminopenta-1,3-dien-2-yl]-2-[(2S,5R)-2-(4-fluorophenyl)-5-methyl-4-(2-methylpropanoyl)piperazin-1-yl]-2-oxoacetamide is sourced from PubChem (CID 177260777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).