2-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-[3-(trifluoromethyl)phenyl]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide

C34H41F3N4O5 — CID 68611630

About 2-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-[3-(trifluoromethyl)phenyl]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide

2-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-[3-(trifluoromethyl)phenyl]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide (PubChem CID 68611630) has the molecular formula C34H41F3N4O5 and a molecular weight of 642.72 g/mol. Its IUPAC name is 2-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-[3-(trifluoromethyl)phenyl]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide.

Molecular Properties

• Compound Name: 2-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-[3-(trifluoromethyl)phenyl]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
• PubChem CID: 68611630
• Molecular Formula: C34H41F3N4O5
• Molecular Weight: 642.72 g/mol
• Exact Mass: 642.30
• IUPAC Name: 2-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-[3-(trifluoromethyl)phenyl]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
• SMILES: CCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(N)=O)c1[C@H](Cc1cccc(C(F)(F)F)c1)[C@@H](O)CNCc1cccc(OC)c1
• InChI: InChI=1S/C34H41F3N4O5/c1-4-12-41(13-5-2)33(45)28-18-23(31(38)43)17-27(32(39)44)30(28)26(16-21-8-6-10-24(14-21)34(35,36)37)29(42)20-40-19-22-9-7-11-25(15-22)46-3/h6-11,14-15,17-18,26,29,40,42H,4-5,12-13,16,19-20H2,1-3H3,(H2,38,43)(H2,39,44)/t26-,29+/m1/s1
• InChIKey: VHYRNHKAIQFBQC-UHSQPCAPSA-N
• XLogP: 4.65
• TPSA: 147.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.72
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-[3-(trifluoromethyl)phenyl]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide?

The IUPAC name of 2-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-[3-(trifluoromethyl)phenyl]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide (CID 68611630) is 2-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-[3-(trifluoromethyl)phenyl]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide.

What is the SMILES notation for 2-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-[3-(trifluoromethyl)phenyl]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide?

The canonical SMILES for 2-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-[3-(trifluoromethyl)phenyl]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide is CCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(N)=O)c1[C@H](Cc1cccc(C(F)(F)F)c1)[C@@H](O)CNCc1cccc(OC)c1.

What is the InChIKey of 2-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-[3-(trifluoromethyl)phenyl]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide?

The InChIKey is VHYRNHKAIQFBQC-UHSQPCAPSA-N. The full InChI is InChI=1S/C34H41F3N4O5/c1-4-12-41(13-5-2)33(45)28-18-23(31(38)43)17-27(32(39)44)30(28)26(16-21-8-6-10-24(14-21)34(35,36)37)29(42)20-40-19-22-9-7-11-25(15-22)46-3/h6-11,14-15,17-18,26,29,40,42H,4-5,12-13,16,19-20H2,1-3H3,(H2,38,43)(H2,39,44)/t26-,29+/m1/s1.

What are the key properties of 2-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-[3-(trifluoromethyl)phenyl]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide?

2-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-[3-(trifluoromethyl)phenyl]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide has a molecular weight of 642.72 g/mol, XLogP of 4.65, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-[3-(trifluoromethyl)phenyl]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide is sourced from PubChem (CID 68611630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).