(E)-4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-3-(3,4-difluorophenyl)-1-oxo-1-(2-pyridin-4-ylethylamino)propan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-methylbut-2-enamide

C41H45F2N5O3 — CID 59057181

IUPAC(E)-4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-3-(3,4-difluorophenyl)-1-oxo-1-(2-pyridin-4-ylethylamino)propan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-methylbut-2-enamide
SMILESCN(C(=O)/C=C/CC1(N)CCC1)[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N(C)[C@H](Cc1ccc(F)c(F)c1)C(=O)NCCc1ccncc1
InChIInChI=1S/C41H45F2N5O3/c1-47(38(49)10-6-20-41(44)21-7-22-41)37(27-30-11-14-33(15-12-30)32-8-4-3-5-9-32)40(51)48(2)36(28-31-13-16-34(42)35(43)26-31)39(50)46-25-19-29-17-23-45-24-18-29/h3-6,8-18,23-24,26,36-37H,7,19-22,25,27-28,44H2,1-2H3,(H,46,50)/b10-6+/t36-,37-/m1/s1
InChIKeyGEVJEXUIPLKQNK-BDFBCKGHSA-N
MW693.84 g/mol
LogP5.65
Rot. Bonds15

About (E)-4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-3-(3,4-difluorophenyl)-1-oxo-1-(2-pyridin-4-ylethylamino)propan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-methylbut-2-enamide

(E)-4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-3-(3,4-difluorophenyl)-1-oxo-1-(2-pyridin-4-ylethylamino)propan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-methylbut-2-enamide (PubChem CID 59057181) has the molecular formula C41H45F2N5O3 and a molecular weight of 693.84 g/mol. Its IUPAC name is (E)-4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-3-(3,4-difluorophenyl)-1-oxo-1-(2-pyridin-4-ylethylamino)propan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-methylbut-2-enamide.

Molecular Properties

Compound Name(E)-4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-3-(3,4-difluorophenyl)-1-oxo-1-(2-pyridin-4-ylethylamino)propan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-methylbut-2-enamide
PubChem CID59057181
Molecular FormulaC41H45F2N5O3
Molecular Weight693.84 g/mol
Exact Mass693.35
IUPAC Name(E)-4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-3-(3,4-difluorophenyl)-1-oxo-1-(2-pyridin-4-ylethylamino)propan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-methylbut-2-enamide
SMILESCN(C(=O)/C=C/CC1(N)CCC1)[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N(C)[C@H](Cc1ccc(F)c(F)c1)C(=O)NCCc1ccncc1
InChIInChI=1S/C41H45F2N5O3/c1-47(38(49)10-6-20-41(44)21-7-22-41)37(27-30-11-14-33(15-12-30)32-8-4-3-5-9-32)40(51)48(2)36(28-31-13-16-34(42)35(43)26-31)39(50)46-25-19-29-17-23-45-24-18-29/h3-6,8-18,23-24,26,36-37H,7,19-22,25,27-28,44H2,1-2H3,(H,46,50)/b10-6+/t36-,37-/m1/s1
InChIKeyGEVJEXUIPLKQNK-BDFBCKGHSA-N
XLogP5.65
TPSA108.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.84
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-3-(3,4-difluorophenyl)-1-oxo-1-(2-pyridin-4-ylethylamino)propan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-methylbut-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-3-(3,4-difluorophenyl)-1-oxo-1-(2-pyridin-4-ylethylamino)propan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-methylbut-2-enamide?
The IUPAC name of (E)-4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-3-(3,4-difluorophenyl)-1-oxo-1-(2-pyridin-4-ylethylamino)propan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-methylbut-2-enamide (CID 59057181) is (E)-4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-3-(3,4-difluorophenyl)-1-oxo-1-(2-pyridin-4-ylethylamino)propan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-methylbut-2-enamide.
What is the SMILES notation for (E)-4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-3-(3,4-difluorophenyl)-1-oxo-1-(2-pyridin-4-ylethylamino)propan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-methylbut-2-enamide?
The canonical SMILES for (E)-4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-3-(3,4-difluorophenyl)-1-oxo-1-(2-pyridin-4-ylethylamino)propan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-methylbut-2-enamide is CN(C(=O)/C=C/CC1(N)CCC1)[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N(C)[C@H](Cc1ccc(F)c(F)c1)C(=O)NCCc1ccncc1.
What is the InChIKey of (E)-4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-3-(3,4-difluorophenyl)-1-oxo-1-(2-pyridin-4-ylethylamino)propan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-methylbut-2-enamide?
The InChIKey is GEVJEXUIPLKQNK-BDFBCKGHSA-N. The full InChI is InChI=1S/C41H45F2N5O3/c1-47(38(49)10-6-20-41(44)21-7-22-41)37(27-30-11-14-33(15-12-30)32-8-4-3-5-9-32)40(51)48(2)36(28-31-13-16-34(42)35(43)26-31)39(50)46-25-19-29-17-23-45-24-18-29/h3-6,8-18,23-24,26,36-37H,7,19-22,25,27-28,44H2,1-2H3,(H,46,50)/b10-6+/t36-,37-/m1/s1.
What are the key properties of (E)-4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-3-(3,4-difluorophenyl)-1-oxo-1-(2-pyridin-4-ylethylamino)propan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-methylbut-2-enamide?
(E)-4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-3-(3,4-difluorophenyl)-1-oxo-1-(2-pyridin-4-ylethylamino)propan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-methylbut-2-enamide has a molecular weight of 693.84 g/mol, XLogP of 5.65, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-3-(3,4-difluorophenyl)-1-oxo-1-(2-pyridin-4-ylethylamino)propan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-methylbut-2-enamide is sourced from PubChem (CID 59057181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).