3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-heptan-2-yl-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide

C32H47F2N3O3 — CID 69323836

About 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-heptan-2-yl-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide

3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-heptan-2-yl-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 69323836) has the molecular formula C32H47F2N3O3 and a molecular weight of 559.74 g/mol. Its IUPAC name is 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-heptan-2-yl-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-heptan-2-yl-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
• PubChem CID: 69323836
• Molecular Formula: C32H47F2N3O3
• Molecular Weight: 559.74 g/mol
• Exact Mass: 559.36
• IUPAC Name: 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-heptan-2-yl-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
• SMILES: CCCCCC(C)N(C[C@@H](O)[C@@H](N)Cc1cc(F)cc(F)c1)C(=O)c1cc(C)cc(C(=O)N(CCC)CCC)c1
• InChI: InChI=1S/C32H47F2N3O3/c1-6-9-10-11-23(5)37(21-30(38)29(35)18-24-16-27(33)20-28(34)17-24)32(40)26-15-22(4)14-25(19-26)31(39)36(12-7-2)13-8-3/h14-17,19-20,23,29-30,38H,6-13,18,21,35H2,1-5H3/t23?,29-,30+/m0/s1
• InChIKey: DRFVMBOYFDQGAW-XSJQRQGXSA-N
• XLogP: 5.88
• TPSA: 86.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.74
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-heptan-2-yl-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide?

The IUPAC name of 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-heptan-2-yl-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide (CID 69323836) is 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-heptan-2-yl-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-heptan-2-yl-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide?

The canonical SMILES for 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-heptan-2-yl-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide is CCCCCC(C)N(C[C@@H](O)[C@@H](N)Cc1cc(F)cc(F)c1)C(=O)c1cc(C)cc(C(=O)N(CCC)CCC)c1.

What is the InChIKey of 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-heptan-2-yl-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide?

The InChIKey is DRFVMBOYFDQGAW-XSJQRQGXSA-N. The full InChI is InChI=1S/C32H47F2N3O3/c1-6-9-10-11-23(5)37(21-30(38)29(35)18-24-16-27(33)20-28(34)17-24)32(40)26-15-22(4)14-25(19-26)31(39)36(12-7-2)13-8-3/h14-17,19-20,23,29-30,38H,6-13,18,21,35H2,1-5H3/t23?,29-,30+/m0/s1.

What are the key properties of 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-heptan-2-yl-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide?

3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-heptan-2-yl-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 559.74 g/mol, XLogP of 5.88, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-heptan-2-yl-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 69323836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).