[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-pyridin-4-ylphenyl)methylamino]butan-2-yl] 3-[2-(dipropylamino)-2-oxoethyl]benzoate

C37H42F2N4O3 — CID 91510884

IUPAC[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-pyridin-4-ylphenyl)methylamino]butan-2-yl] 3-[2-(dipropylamino)-2-oxoethyl]benzoate
SMILESCCCN(CCC)C(=O)Cc1cccc(C(=O)O[C@H](CNCc2cccc(-c3ccncc3)c2)[C@@H](N)Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C37H42F2N4O3/c1-3-15-43(16-4-2)36(44)22-26-7-5-10-31(17-26)37(45)46-35(34(40)21-28-19-32(38)23-33(39)20-28)25-42-24-27-8-6-9-30(18-27)29-11-13-41-14-12-29/h5-14,17-20,23,34-35,42H,3-4,15-16,21-22,24-25,40H2,1-2H3/t34-,35+/m0/s1
InChIKeyFONDURZPCKUBSY-OIDHKYIRSA-N
MW628.76 g/mol
LogP6.10
Rot. Bonds16

About [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-pyridin-4-ylphenyl)methylamino]butan-2-yl] 3-[2-(dipropylamino)-2-oxoethyl]benzoate

[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-pyridin-4-ylphenyl)methylamino]butan-2-yl] 3-[2-(dipropylamino)-2-oxoethyl]benzoate (PubChem CID 91510884) has the molecular formula C37H42F2N4O3 and a molecular weight of 628.76 g/mol. Its IUPAC name is [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-pyridin-4-ylphenyl)methylamino]butan-2-yl] 3-[2-(dipropylamino)-2-oxoethyl]benzoate.

Molecular Properties

Compound Name[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-pyridin-4-ylphenyl)methylamino]butan-2-yl] 3-[2-(dipropylamino)-2-oxoethyl]benzoate
PubChem CID91510884
Molecular FormulaC37H42F2N4O3
Molecular Weight628.76 g/mol
Exact Mass628.32
IUPAC Name[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-pyridin-4-ylphenyl)methylamino]butan-2-yl] 3-[2-(dipropylamino)-2-oxoethyl]benzoate
SMILESCCCN(CCC)C(=O)Cc1cccc(C(=O)O[C@H](CNCc2cccc(-c3ccncc3)c2)[C@@H](N)Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C37H42F2N4O3/c1-3-15-43(16-4-2)36(44)22-26-7-5-10-31(17-26)37(45)46-35(34(40)21-28-19-32(38)23-33(39)20-28)25-42-24-27-8-6-9-30(18-27)29-11-13-41-14-12-29/h5-14,17-20,23,34-35,42H,3-4,15-16,21-22,24-25,40H2,1-2H3/t34-,35+/m0/s1
InChIKeyFONDURZPCKUBSY-OIDHKYIRSA-N
XLogP6.10
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.76
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-pyridin-4-ylphenyl)methylamino]butan-2-yl] 3-[2-(dipropylamino)-2-oxoethyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-pyridin-4-ylphenyl)methylamino]butan-2-yl] 3-[2-(dipropylamino)-2-oxoethyl]benzoate?
The IUPAC name of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-pyridin-4-ylphenyl)methylamino]butan-2-yl] 3-[2-(dipropylamino)-2-oxoethyl]benzoate (CID 91510884) is [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-pyridin-4-ylphenyl)methylamino]butan-2-yl] 3-[2-(dipropylamino)-2-oxoethyl]benzoate.
What is the SMILES notation for [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-pyridin-4-ylphenyl)methylamino]butan-2-yl] 3-[2-(dipropylamino)-2-oxoethyl]benzoate?
The canonical SMILES for [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-pyridin-4-ylphenyl)methylamino]butan-2-yl] 3-[2-(dipropylamino)-2-oxoethyl]benzoate is CCCN(CCC)C(=O)Cc1cccc(C(=O)O[C@H](CNCc2cccc(-c3ccncc3)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-pyridin-4-ylphenyl)methylamino]butan-2-yl] 3-[2-(dipropylamino)-2-oxoethyl]benzoate?
The InChIKey is FONDURZPCKUBSY-OIDHKYIRSA-N. The full InChI is InChI=1S/C37H42F2N4O3/c1-3-15-43(16-4-2)36(44)22-26-7-5-10-31(17-26)37(45)46-35(34(40)21-28-19-32(38)23-33(39)20-28)25-42-24-27-8-6-9-30(18-27)29-11-13-41-14-12-29/h5-14,17-20,23,34-35,42H,3-4,15-16,21-22,24-25,40H2,1-2H3/t34-,35+/m0/s1.
What are the key properties of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-pyridin-4-ylphenyl)methylamino]butan-2-yl] 3-[2-(dipropylamino)-2-oxoethyl]benzoate?
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-pyridin-4-ylphenyl)methylamino]butan-2-yl] 3-[2-(dipropylamino)-2-oxoethyl]benzoate has a molecular weight of 628.76 g/mol, XLogP of 6.10, 16 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-pyridin-4-ylphenyl)methylamino]butan-2-yl] 3-[2-(dipropylamino)-2-oxoethyl]benzoate is sourced from PubChem (CID 91510884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).