[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-methyl-5-[methyl(2-pyridin-2-ylethyl)carbamoyl]benzoate

C36H40F2N4O3 — CID 69495650

IUPAC[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-methyl-5-[methyl(2-pyridin-2-ylethyl)carbamoyl]benzoate
SMILESCCc1cccc(CNC[C@@H](OC(=O)c2cc(C)cc(C(=O)N(C)CCc3ccccn3)c2)[C@@H](N)Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C36H40F2N4O3/c1-4-25-8-7-9-26(16-25)22-40-23-34(33(39)19-27-17-30(37)21-31(38)18-27)45-36(44)29-15-24(2)14-28(20-29)35(43)42(3)13-11-32-10-5-6-12-41-32/h5-10,12,14-18,20-21,33-34,40H,4,11,13,19,22-23,39H2,1-3H3/t33-,34+/m0/s1
InChIKeyCJXRSILYSWNULM-SZAHLOSFSA-N
MW614.74 g/mol
LogP5.43
Rot. Bonds14

About [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-methyl-5-[methyl(2-pyridin-2-ylethyl)carbamoyl]benzoate

[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-methyl-5-[methyl(2-pyridin-2-ylethyl)carbamoyl]benzoate (PubChem CID 69495650) has the molecular formula C36H40F2N4O3 and a molecular weight of 614.74 g/mol. Its IUPAC name is [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-methyl-5-[methyl(2-pyridin-2-ylethyl)carbamoyl]benzoate.

Molecular Properties

Compound Name[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-methyl-5-[methyl(2-pyridin-2-ylethyl)carbamoyl]benzoate
PubChem CID69495650
Molecular FormulaC36H40F2N4O3
Molecular Weight614.74 g/mol
Exact Mass614.31
IUPAC Name[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-methyl-5-[methyl(2-pyridin-2-ylethyl)carbamoyl]benzoate
SMILESCCc1cccc(CNC[C@@H](OC(=O)c2cc(C)cc(C(=O)N(C)CCc3ccccn3)c2)[C@@H](N)Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C36H40F2N4O3/c1-4-25-8-7-9-26(16-25)22-40-23-34(33(39)19-27-17-30(37)21-31(38)18-27)45-36(44)29-15-24(2)14-28(20-29)35(43)42(3)13-11-32-10-5-6-12-41-32/h5-10,12,14-18,20-21,33-34,40H,4,11,13,19,22-23,39H2,1-3H3/t33-,34+/m0/s1
InChIKeyCJXRSILYSWNULM-SZAHLOSFSA-N
XLogP5.43
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.74
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-methyl-5-[methyl(2-pyridin-2-ylethyl)carbamoyl]benzoate?
The IUPAC name of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-methyl-5-[methyl(2-pyridin-2-ylethyl)carbamoyl]benzoate (CID 69495650) is [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-methyl-5-[methyl(2-pyridin-2-ylethyl)carbamoyl]benzoate.
What is the SMILES notation for [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-methyl-5-[methyl(2-pyridin-2-ylethyl)carbamoyl]benzoate?
The canonical SMILES for [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-methyl-5-[methyl(2-pyridin-2-ylethyl)carbamoyl]benzoate is CCc1cccc(CNC[C@@H](OC(=O)c2cc(C)cc(C(=O)N(C)CCc3ccccn3)c2)[C@@H](N)Cc2cc(F)cc(F)c2)c1.
What is the InChIKey of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-methyl-5-[methyl(2-pyridin-2-ylethyl)carbamoyl]benzoate?
The InChIKey is CJXRSILYSWNULM-SZAHLOSFSA-N. The full InChI is InChI=1S/C36H40F2N4O3/c1-4-25-8-7-9-26(16-25)22-40-23-34(33(39)19-27-17-30(37)21-31(38)18-27)45-36(44)29-15-24(2)14-28(20-29)35(43)42(3)13-11-32-10-5-6-12-41-32/h5-10,12,14-18,20-21,33-34,40H,4,11,13,19,22-23,39H2,1-3H3/t33-,34+/m0/s1.
What are the key properties of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-methyl-5-[methyl(2-pyridin-2-ylethyl)carbamoyl]benzoate?
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-methyl-5-[methyl(2-pyridin-2-ylethyl)carbamoyl]benzoate has a molecular weight of 614.74 g/mol, XLogP of 5.43, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-methyl-5-[methyl(2-pyridin-2-ylethyl)carbamoyl]benzoate is sourced from PubChem (CID 69495650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).