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

C36H48N4O5 — CID 58802808

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

1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-(4-propan-2-ylphenyl)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide (PubChem CID 58802808) has the molecular formula C36H48N4O5 and a molecular weight of 616.80 g/mol. Its IUPAC name is 1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-(4-propan-2-ylphenyl)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide.

Molecular Properties

• Compound Name: 1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-(4-propan-2-ylphenyl)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
• PubChem CID: 58802808
• Molecular Formula: C36H48N4O5
• Molecular Weight: 616.80 g/mol
• Exact Mass: 616.36
• IUPAC Name: 1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-(4-propan-2-ylphenyl)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
• SMILES: CCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)N[C@@H](Cc2ccc(C(C)C)cc2)[C@H](O)CNCc2cccc(OC)c2)c1
• InChI: InChI=1S/C36H48N4O5/c1-6-15-40(16-7-2)36(44)30-20-28(34(37)42)19-29(21-30)35(43)39-32(18-25-11-13-27(14-12-25)24(3)4)33(41)23-38-22-26-9-8-10-31(17-26)45-5/h8-14,17,19-21,24,32-33,38,41H,6-7,15-16,18,22-23H2,1-5H3,(H2,37,42)(H,39,43)/t32-,33+/m0/s1
• InChIKey: HRGNJSNFPLDFHY-JHOUSYSJSA-N
• XLogP: 4.67
• TPSA: 133.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.80
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-(4-propan-2-ylphenyl)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide (CID 58802808) is 1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-(4-propan-2-ylphenyl)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide.

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

The canonical SMILES for 1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-(4-propan-2-ylphenyl)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide is CCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)N[C@@H](Cc2ccc(C(C)C)cc2)[C@H](O)CNCc2cccc(OC)c2)c1.

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

The InChIKey is HRGNJSNFPLDFHY-JHOUSYSJSA-N. The full InChI is InChI=1S/C36H48N4O5/c1-6-15-40(16-7-2)36(44)30-20-28(34(37)42)19-29(21-30)35(43)39-32(18-25-11-13-27(14-12-25)24(3)4)33(41)23-38-22-26-9-8-10-31(17-26)45-5/h8-14,17,19-21,24,32-33,38,41H,6-7,15-16,18,22-23H2,1-5H3,(H2,37,42)(H,39,43)/t32-,33+/m0/s1.

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

1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-(4-propan-2-ylphenyl)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide has a molecular weight of 616.80 g/mol, XLogP of 4.67, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-(4-propan-2-ylphenyl)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide is sourced from PubChem (CID 58802808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).