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

C37H42F2N4O3 — CID 58998616

IUPAC[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-pyridin-4-ylphenyl)methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)O[C@H](CNCc2cccc(-c3ccncc3)c2)[C@@H](N)Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C37H42F2N4O3/c1-4-13-43(14-5-2)36(44)30-15-25(3)16-31(21-30)37(45)46-35(34(40)20-27-18-32(38)22-33(39)19-27)24-42-23-26-7-6-8-29(17-26)28-9-11-41-12-10-28/h6-12,15-19,21-22,34-35,42H,4-5,13-14,20,23-24,40H2,1-3H3/t34-,35+/m0/s1
InChIKeyLKQXYTSBYDGNAP-OIDHKYIRSA-N
MW628.76 g/mol
LogP6.48
Rot. Bonds15

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

[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-pyridin-4-ylphenyl)methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate (PubChem CID 58998616) 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-(dipropylcarbamoyl)-5-methylbenzoate.

Molecular Properties

Compound Name[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-pyridin-4-ylphenyl)methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
PubChem CID58998616
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-(dipropylcarbamoyl)-5-methylbenzoate
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)O[C@H](CNCc2cccc(-c3ccncc3)c2)[C@@H](N)Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C37H42F2N4O3/c1-4-13-43(14-5-2)36(44)30-15-25(3)16-31(21-30)37(45)46-35(34(40)20-27-18-32(38)22-33(39)19-27)24-42-23-26-7-6-8-29(17-26)28-9-11-41-12-10-28/h6-12,15-19,21-22,34-35,42H,4-5,13-14,20,23-24,40H2,1-3H3/t34-,35+/m0/s1
InChIKeyLKQXYTSBYDGNAP-OIDHKYIRSA-N
XLogP6.48
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.76
LogP ≤ 56.48
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-pyridin-4-ylphenyl)methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate?
The IUPAC name of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-pyridin-4-ylphenyl)methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate (CID 58998616) is [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-pyridin-4-ylphenyl)methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate.
What is the SMILES notation for [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-pyridin-4-ylphenyl)methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate?
The canonical SMILES for [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-pyridin-4-ylphenyl)methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate is CCCN(CCC)C(=O)c1cc(C)cc(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-(dipropylcarbamoyl)-5-methylbenzoate?
The InChIKey is LKQXYTSBYDGNAP-OIDHKYIRSA-N. The full InChI is InChI=1S/C37H42F2N4O3/c1-4-13-43(14-5-2)36(44)30-15-25(3)16-31(21-30)37(45)46-35(34(40)20-27-18-32(38)22-33(39)19-27)24-42-23-26-7-6-8-29(17-26)28-9-11-41-12-10-28/h6-12,15-19,21-22,34-35,42H,4-5,13-14,20,23-24,40H2,1-3H3/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-(dipropylcarbamoyl)-5-methylbenzoate?
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-pyridin-4-ylphenyl)methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate has a molecular weight of 628.76 g/mol, XLogP of 6.48, 15 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-(dipropylcarbamoyl)-5-methylbenzoate is sourced from PubChem (CID 58998616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).