[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-[butyl(propyl)carbamoyl]-5-methylbenzoate

C35H45F2N3O3 — CID 10371254

About [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-[butyl(propyl)carbamoyl]-5-methylbenzoate

[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-[butyl(propyl)carbamoyl]-5-methylbenzoate (PubChem CID 10371254) has the molecular formula C35H45F2N3O3 and a molecular weight of 593.76 g/mol. Its IUPAC name is [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-[butyl(propyl)carbamoyl]-5-methylbenzoate.

Molecular Properties

• Compound Name: [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-[butyl(propyl)carbamoyl]-5-methylbenzoate
• PubChem CID: 10371254
• Molecular Formula: C35H45F2N3O3
• Molecular Weight: 593.76 g/mol
• Exact Mass: 593.34
• IUPAC Name: [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-[butyl(propyl)carbamoyl]-5-methylbenzoate
• SMILES: CCCCN(CCC)C(=O)c1cc(C)cc(C(=O)O[C@H](CNCc2cccc(CC)c2)[C@@H](N)Cc2cc(F)cc(F)c2)c1
• InChI: InChI=1S/C35H45F2N3O3/c1-5-8-13-40(12-6-2)34(41)28-14-24(4)15-29(20-28)35(42)43-33(23-39-22-26-11-9-10-25(7-3)16-26)32(38)19-27-17-30(36)21-31(37)18-27/h9-11,14-18,20-21,32-33,39H,5-8,12-13,19,22-23,38H2,1-4H3/t32-,33+/m0/s1
• InChIKey: NKWVAHALAOAROV-JHOUSYSJSA-N
• XLogP: 6.37
• TPSA: 84.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.76
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[butyl(propyl)carbamoyl]-5-methylbenzoate?

The IUPAC name of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-[butyl(propyl)carbamoyl]-5-methylbenzoate (CID 10371254) is [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-[butyl(propyl)carbamoyl]-5-methylbenzoate.

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

The canonical SMILES for [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-[butyl(propyl)carbamoyl]-5-methylbenzoate is CCCCN(CCC)C(=O)c1cc(C)cc(C(=O)O[C@H](CNCc2cccc(CC)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-[butyl(propyl)carbamoyl]-5-methylbenzoate?

The InChIKey is NKWVAHALAOAROV-JHOUSYSJSA-N. The full InChI is InChI=1S/C35H45F2N3O3/c1-5-8-13-40(12-6-2)34(41)28-14-24(4)15-29(20-28)35(42)43-33(23-39-22-26-11-9-10-25(7-3)16-26)32(38)19-27-17-30(36)21-31(37)18-27/h9-11,14-18,20-21,32-33,39H,5-8,12-13,19,22-23,38H2,1-4H3/t32-,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-[butyl(propyl)carbamoyl]-5-methylbenzoate?

[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-[butyl(propyl)carbamoyl]-5-methylbenzoate has a molecular weight of 593.76 g/mol, XLogP of 6.37, 16 rotatable bonds, 2 hydrogen bond donors, and 5 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-[butyl(propyl)carbamoyl]-5-methylbenzoate is sourced from PubChem (CID 10371254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).