[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-(phenylcarbamoylamino)acetate;2-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]acetic acid

C43H42F3N5O6 — CID 69323866

IUPAC[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-(phenylcarbamoylamino)acetate;2-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]acetic acid
SMILESCCc1cccc(CNC[C@@H](OC(=O)CNC(=O)Nc2ccccc2)[C@@H](N)Cc2cc(F)cc(F)c2)c1.O=C(O)Cc1ccc2oc(-c3ccc(F)cc3)nc2c1
InChIInChI=1S/C28H32F2N4O3.C15H10FNO3/c1-2-19-7-6-8-20(11-19)16-32-17-26(25(31)14-21-12-22(29)15-23(30)13-21)37-27(35)18-33-28(36)34-24-9-4-3-5-10-24;16-11-4-2-10(3-5-11)15-17-12-7-9(8-14(18)19)1-6-13(12)20-15/h3-13,15,25-26,32H,2,14,16-18,31H2,1H3,(H2,33,34,36);1-7H,8H2,(H,18,19)/t25-,26+;/m0./s1
InChIKeyYKAGANHFMPFZOU-ZDGKEXRSSA-N
MW781.83 g/mol
LogP7.18
Rot. Bonds15

About [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-(phenylcarbamoylamino)acetate;2-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]acetic acid

[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-(phenylcarbamoylamino)acetate;2-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]acetic acid (PubChem CID 69323866) has the molecular formula C43H42F3N5O6 and a molecular weight of 781.83 g/mol. Its IUPAC name is [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-(phenylcarbamoylamino)acetate;2-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]acetic acid.

Molecular Properties

Compound Name[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-(phenylcarbamoylamino)acetate;2-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]acetic acid
PubChem CID69323866
Molecular FormulaC43H42F3N5O6
Molecular Weight781.83 g/mol
Exact Mass781.31
IUPAC Name[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-(phenylcarbamoylamino)acetate;2-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]acetic acid
SMILESCCc1cccc(CNC[C@@H](OC(=O)CNC(=O)Nc2ccccc2)[C@@H](N)Cc2cc(F)cc(F)c2)c1.O=C(O)Cc1ccc2oc(-c3ccc(F)cc3)nc2c1
InChIInChI=1S/C28H32F2N4O3.C15H10FNO3/c1-2-19-7-6-8-20(11-19)16-32-17-26(25(31)14-21-12-22(29)15-23(30)13-21)37-27(35)18-33-28(36)34-24-9-4-3-5-10-24;16-11-4-2-10(3-5-11)15-17-12-7-9(8-14(18)19)1-6-13(12)20-15/h3-13,15,25-26,32H,2,14,16-18,31H2,1H3,(H2,33,34,36);1-7H,8H2,(H,18,19)/t25-,26+;/m0./s1
InChIKeyYKAGANHFMPFZOU-ZDGKEXRSSA-N
XLogP7.18
TPSA168.81 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.83
LogP ≤ 57.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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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] 2-(phenylcarbamoylamino)acetate;2-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]acetic acid?
The IUPAC name of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-(phenylcarbamoylamino)acetate;2-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]acetic acid (CID 69323866) is [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-(phenylcarbamoylamino)acetate;2-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]acetic acid.
What is the SMILES notation for [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-(phenylcarbamoylamino)acetate;2-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]acetic acid?
The canonical SMILES for [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-(phenylcarbamoylamino)acetate;2-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]acetic acid is CCc1cccc(CNC[C@@H](OC(=O)CNC(=O)Nc2ccccc2)[C@@H](N)Cc2cc(F)cc(F)c2)c1.O=C(O)Cc1ccc2oc(-c3ccc(F)cc3)nc2c1.
What is the InChIKey of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-(phenylcarbamoylamino)acetate;2-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]acetic acid?
The InChIKey is YKAGANHFMPFZOU-ZDGKEXRSSA-N. The full InChI is InChI=1S/C28H32F2N4O3.C15H10FNO3/c1-2-19-7-6-8-20(11-19)16-32-17-26(25(31)14-21-12-22(29)15-23(30)13-21)37-27(35)18-33-28(36)34-24-9-4-3-5-10-24;16-11-4-2-10(3-5-11)15-17-12-7-9(8-14(18)19)1-6-13(12)20-15/h3-13,15,25-26,32H,2,14,16-18,31H2,1H3,(H2,33,34,36);1-7H,8H2,(H,18,19)/t25-,26+;/m0./s1.
What are the key properties of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-(phenylcarbamoylamino)acetate;2-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]acetic acid?
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-(phenylcarbamoylamino)acetate;2-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]acetic acid has a molecular weight of 781.83 g/mol, XLogP of 7.18, 15 rotatable bonds, 5 hydrogen bond donors, and 8 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] 2-(phenylcarbamoylamino)acetate;2-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]acetic acid is sourced from PubChem (CID 69323866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).