1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-(2,3,5,6-tetrafluorophenyl)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C33H39F4N3O4 — CID 87825207

About 1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-(2,3,5,6-tetrafluorophenyl)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-(2,3,5,6-tetrafluorophenyl)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 87825207) has the molecular formula C33H39F4N3O4 and a molecular weight of 617.68 g/mol. Its IUPAC name is 1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-(2,3,5,6-tetrafluorophenyl)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-(2,3,5,6-tetrafluorophenyl)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• PubChem CID: 87825207
• Molecular Formula: C33H39F4N3O4
• Molecular Weight: 617.68 g/mol
• Exact Mass: 617.29
• IUPAC Name: 1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-(2,3,5,6-tetrafluorophenyl)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• SMILES: CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2c(F)c(F)cc(F)c2F)[C@H](O)CNCc2cccc(OC)c2)c1
• InChI: InChI=1S/C33H39F4N3O4/c1-5-10-40(11-6-2)33(43)23-13-20(3)12-22(15-23)32(42)39-28(16-25-30(36)26(34)17-27(35)31(25)37)29(41)19-38-18-21-8-7-9-24(14-21)44-4/h7-9,12-15,17,28-29,38,41H,5-6,10-11,16,18-19H2,1-4H3,(H,39,42)/t28-,29+/m0/s1
• InChIKey: MXTMJEILHKNHSD-URLMMPGGSA-N
• XLogP: 5.31
• TPSA: 90.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.68
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-(2,3,5,6-tetrafluorophenyl)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-(2,3,5,6-tetrafluorophenyl)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 87825207) is 1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-(2,3,5,6-tetrafluorophenyl)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-(2,3,5,6-tetrafluorophenyl)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-(2,3,5,6-tetrafluorophenyl)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2c(F)c(F)cc(F)c2F)[C@H](O)CNCc2cccc(OC)c2)c1.

What is the InChIKey of 1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-(2,3,5,6-tetrafluorophenyl)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The InChIKey is MXTMJEILHKNHSD-URLMMPGGSA-N. The full InChI is InChI=1S/C33H39F4N3O4/c1-5-10-40(11-6-2)33(43)23-13-20(3)12-22(15-23)32(42)39-28(16-25-30(36)26(34)17-27(35)31(25)37)29(41)19-38-18-21-8-7-9-24(14-21)44-4/h7-9,12-15,17,28-29,38,41H,5-6,10-11,16,18-19H2,1-4H3,(H,39,42)/t28-,29+/m0/s1.

What are the key properties of 1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-(2,3,5,6-tetrafluorophenyl)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-(2,3,5,6-tetrafluorophenyl)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 617.68 g/mol, XLogP of 5.31, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-(2,3,5,6-tetrafluorophenyl)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 87825207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).