[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-(benzotriazol-1-yl)hexanoate

C31H37F2N5O2 — CID 69324159

About [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-(benzotriazol-1-yl)hexanoate

[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-(benzotriazol-1-yl)hexanoate (PubChem CID 69324159) has the molecular formula C31H37F2N5O2 and a molecular weight of 549.67 g/mol. Its IUPAC name is [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-(benzotriazol-1-yl)hexanoate.

Molecular Properties

• Compound Name: [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-(benzotriazol-1-yl)hexanoate
• PubChem CID: 69324159
• Molecular Formula: C31H37F2N5O2
• Molecular Weight: 549.67 g/mol
• Exact Mass: 549.29
• IUPAC Name: [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-(benzotriazol-1-yl)hexanoate
• SMILES: CCCCC(C(=O)O[C@H](CNCc1cccc(CC)c1)[C@@H](N)Cc1cc(F)cc(F)c1)n1nnc2ccccc21
• InChI: InChI=1S/C31H37F2N5O2/c1-3-5-12-29(38-28-13-7-6-11-27(28)36-37-38)31(39)40-30(20-35-19-22-10-8-9-21(4-2)14-22)26(34)17-23-15-24(32)18-25(33)16-23/h6-11,13-16,18,26,29-30,35H,3-5,12,17,19-20,34H2,1-2H3/t26-,29?,30+/m0/s1
• InChIKey: KCANDWIKGMAMOD-DDXWFKLPSA-N
• XLogP: 5.27
• TPSA: 95.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.67
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(benzotriazol-1-yl)hexanoate?

The IUPAC name of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-(benzotriazol-1-yl)hexanoate (CID 69324159) is [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-(benzotriazol-1-yl)hexanoate.

What is the SMILES notation for [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-(benzotriazol-1-yl)hexanoate?

The canonical SMILES for [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-(benzotriazol-1-yl)hexanoate is CCCCC(C(=O)O[C@H](CNCc1cccc(CC)c1)[C@@H](N)Cc1cc(F)cc(F)c1)n1nnc2ccccc21.

What is the InChIKey of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-(benzotriazol-1-yl)hexanoate?

The InChIKey is KCANDWIKGMAMOD-DDXWFKLPSA-N. The full InChI is InChI=1S/C31H37F2N5O2/c1-3-5-12-29(38-28-13-7-6-11-27(28)36-37-38)31(39)40-30(20-35-19-22-10-8-9-21(4-2)14-22)26(34)17-23-15-24(32)18-25(33)16-23/h6-11,13-16,18,26,29-30,35H,3-5,12,17,19-20,34H2,1-2H3/t26-,29?,30+/m0/s1.

What are the key properties of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-(benzotriazol-1-yl)hexanoate?

[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-(benzotriazol-1-yl)hexanoate has a molecular weight of 549.67 g/mol, XLogP of 5.27, 14 rotatable bonds, 2 hydrogen bond donors, and 7 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-(benzotriazol-1-yl)hexanoate is sourced from PubChem (CID 69324159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).