[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-(dipropylcarbamoyl)-6-methylpyridine-4-carboxylate

C33H42F2N4O3 — CID 10371014

About [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-(dipropylcarbamoyl)-6-methylpyridine-4-carboxylate

[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-(dipropylcarbamoyl)-6-methylpyridine-4-carboxylate (PubChem CID 10371014) has the molecular formula C33H42F2N4O3 and a molecular weight of 580.72 g/mol. Its IUPAC name is [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-(dipropylcarbamoyl)-6-methylpyridine-4-carboxylate.

Molecular Properties

• Compound Name: [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-(dipropylcarbamoyl)-6-methylpyridine-4-carboxylate
• PubChem CID: 10371014
• Molecular Formula: C33H42F2N4O3
• Molecular Weight: 580.72 g/mol
• Exact Mass: 580.32
• IUPAC Name: [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-(dipropylcarbamoyl)-6-methylpyridine-4-carboxylate
• SMILES: CCCN(CCC)C(=O)c1cc(C(=O)O[C@H](CNCc2cccc(CC)c2)[C@@H](N)Cc2cc(F)cc(F)c2)cc(C)n1
• InChI: InChI=1S/C33H42F2N4O3/c1-5-11-39(12-6-2)32(40)30-18-26(13-22(4)38-30)33(41)42-31(21-37-20-24-10-8-9-23(7-3)14-24)29(36)17-25-15-27(34)19-28(35)16-25/h8-10,13-16,18-19,29,31,37H,5-7,11-12,17,20-21,36H2,1-4H3/t29-,31+/m0/s1
• InChIKey: HBGUPOQEURVBJX-IGYGKHONSA-N
• XLogP: 5.38
• TPSA: 97.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.72
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(dipropylcarbamoyl)-6-methylpyridine-4-carboxylate?

The IUPAC name of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-(dipropylcarbamoyl)-6-methylpyridine-4-carboxylate (CID 10371014) is [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-(dipropylcarbamoyl)-6-methylpyridine-4-carboxylate.

What is the SMILES notation for [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-(dipropylcarbamoyl)-6-methylpyridine-4-carboxylate?

The canonical SMILES for [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-(dipropylcarbamoyl)-6-methylpyridine-4-carboxylate is CCCN(CCC)C(=O)c1cc(C(=O)O[C@H](CNCc2cccc(CC)c2)[C@@H](N)Cc2cc(F)cc(F)c2)cc(C)n1.

What is the InChIKey of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-(dipropylcarbamoyl)-6-methylpyridine-4-carboxylate?

The InChIKey is HBGUPOQEURVBJX-IGYGKHONSA-N. The full InChI is InChI=1S/C33H42F2N4O3/c1-5-11-39(12-6-2)32(40)30-18-26(13-22(4)38-30)33(41)42-31(21-37-20-24-10-8-9-23(7-3)14-24)29(36)17-25-15-27(34)19-28(35)16-25/h8-10,13-16,18-19,29,31,37H,5-7,11-12,17,20-21,36H2,1-4H3/t29-,31+/m0/s1.

What are the key properties of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-(dipropylcarbamoyl)-6-methylpyridine-4-carboxylate?

[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-(dipropylcarbamoyl)-6-methylpyridine-4-carboxylate has a molecular weight of 580.72 g/mol, XLogP of 5.38, 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-ethylphenyl)methylamino]butan-2-yl] 2-(dipropylcarbamoyl)-6-methylpyridine-4-carboxylate is sourced from PubChem (CID 10371014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).