[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-[2-(2-hydroxyethyl)piperidine-1-carbonyl]-5-methylbenzoate

C35H43F2N3O4 — CID 69495565

IUPAC[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-[2-(2-hydroxyethyl)piperidine-1-carbonyl]-5-methylbenzoate
SMILESCCc1cccc(CNC[C@@H](OC(=O)c2cc(C)cc(C(=O)N3CCCCC3CCO)c2)[C@@H](N)Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C35H43F2N3O4/c1-3-24-7-6-8-25(15-24)21-39-22-33(32(38)18-26-16-29(36)20-30(37)17-26)44-35(43)28-14-23(2)13-27(19-28)34(42)40-11-5-4-9-31(40)10-12-41/h6-8,13-17,19-20,31-33,39,41H,3-5,9-12,18,21-22,38H2,1-2H3/t31?,32-,33+/m0/s1
InChIKeyHEZHSOGNQQMMNH-ADIDXWPESA-N
MW607.74 g/mol
LogP5.10
Rot. Bonds13

About [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-[2-(2-hydroxyethyl)piperidine-1-carbonyl]-5-methylbenzoate

[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-[2-(2-hydroxyethyl)piperidine-1-carbonyl]-5-methylbenzoate (PubChem CID 69495565) has the molecular formula C35H43F2N3O4 and a molecular weight of 607.74 g/mol. Its IUPAC name is [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-[2-(2-hydroxyethyl)piperidine-1-carbonyl]-5-methylbenzoate.

Molecular Properties

Compound Name[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-[2-(2-hydroxyethyl)piperidine-1-carbonyl]-5-methylbenzoate
PubChem CID69495565
Molecular FormulaC35H43F2N3O4
Molecular Weight607.74 g/mol
Exact Mass607.32
IUPAC Name[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-[2-(2-hydroxyethyl)piperidine-1-carbonyl]-5-methylbenzoate
SMILESCCc1cccc(CNC[C@@H](OC(=O)c2cc(C)cc(C(=O)N3CCCCC3CCO)c2)[C@@H](N)Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C35H43F2N3O4/c1-3-24-7-6-8-25(15-24)21-39-22-33(32(38)18-26-16-29(36)20-30(37)17-26)44-35(43)28-14-23(2)13-27(19-28)34(42)40-11-5-4-9-31(40)10-12-41/h6-8,13-17,19-20,31-33,39,41H,3-5,9-12,18,21-22,38H2,1-2H3/t31?,32-,33+/m0/s1
InChIKeyHEZHSOGNQQMMNH-ADIDXWPESA-N
XLogP5.10
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.74
LogP ≤ 55.10
H-Bond Donors ≤ 53
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-[2-(2-hydroxyethyl)piperidine-1-carbonyl]-5-methylbenzoate?
The IUPAC name of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-[2-(2-hydroxyethyl)piperidine-1-carbonyl]-5-methylbenzoate (CID 69495565) is [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-[2-(2-hydroxyethyl)piperidine-1-carbonyl]-5-methylbenzoate.
What is the SMILES notation for [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-[2-(2-hydroxyethyl)piperidine-1-carbonyl]-5-methylbenzoate?
The canonical SMILES for [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-[2-(2-hydroxyethyl)piperidine-1-carbonyl]-5-methylbenzoate is CCc1cccc(CNC[C@@H](OC(=O)c2cc(C)cc(C(=O)N3CCCCC3CCO)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-[2-(2-hydroxyethyl)piperidine-1-carbonyl]-5-methylbenzoate?
The InChIKey is HEZHSOGNQQMMNH-ADIDXWPESA-N. The full InChI is InChI=1S/C35H43F2N3O4/c1-3-24-7-6-8-25(15-24)21-39-22-33(32(38)18-26-16-29(36)20-30(37)17-26)44-35(43)28-14-23(2)13-27(19-28)34(42)40-11-5-4-9-31(40)10-12-41/h6-8,13-17,19-20,31-33,39,41H,3-5,9-12,18,21-22,38H2,1-2H3/t31?,32-,33+/m0/s1.
What are the key properties of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-[2-(2-hydroxyethyl)piperidine-1-carbonyl]-5-methylbenzoate?
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-[2-(2-hydroxyethyl)piperidine-1-carbonyl]-5-methylbenzoate has a molecular weight of 607.74 g/mol, XLogP of 5.10, 13 rotatable bonds, 3 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-[2-(2-hydroxyethyl)piperidine-1-carbonyl]-5-methylbenzoate is sourced from PubChem (CID 69495565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).