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

C35H46N4O6 — CID 68833139

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

1-N-[(2S,3R)-3-hydroxy-1-(2-methoxy-5-methylphenyl)-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide (PubChem CID 68833139) has the molecular formula C35H46N4O6 and a molecular weight of 618.78 g/mol. Its IUPAC name is 1-N-[(2S,3R)-3-hydroxy-1-(2-methoxy-5-methylphenyl)-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide.

Molecular Properties

• Compound Name: 1-N-[(2S,3R)-3-hydroxy-1-(2-methoxy-5-methylphenyl)-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
• PubChem CID: 68833139
• Molecular Formula: C35H46N4O6
• Molecular Weight: 618.78 g/mol
• Exact Mass: 618.34
• IUPAC Name: 1-N-[(2S,3R)-3-hydroxy-1-(2-methoxy-5-methylphenyl)-4-[(3-methoxyphenyl)methylamino]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](Cc2cc(C)ccc2OC)[C@H](O)CNCc2cccc(OC)c2)c1
• InChI: InChI=1S/C35H46N4O6/c1-6-13-39(14-7-2)35(43)28-18-26(33(36)41)17-27(19-28)34(42)38-30(20-25-15-23(3)11-12-32(25)45-5)31(40)22-37-21-24-9-8-10-29(16-24)44-4/h8-12,15-19,30-31,37,40H,6-7,13-14,20-22H2,1-5H3,(H2,36,41)(H,38,42)/t30-,31+/m0/s1
• InChIKey: PNPROEVIDITGHT-IOWSJCHKSA-N
• XLogP: 3.87
• TPSA: 143.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.78
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-N-[(2S,3R)-3-hydroxy-1-(2-methoxy-5-methylphenyl)-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide (CID 68833139) is 1-N-[(2S,3R)-3-hydroxy-1-(2-methoxy-5-methylphenyl)-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide.

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

The canonical SMILES for 1-N-[(2S,3R)-3-hydroxy-1-(2-methoxy-5-methylphenyl)-4-[(3-methoxyphenyl)methylamino]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](Cc2cc(C)ccc2OC)[C@H](O)CNCc2cccc(OC)c2)c1.

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

The InChIKey is PNPROEVIDITGHT-IOWSJCHKSA-N. The full InChI is InChI=1S/C35H46N4O6/c1-6-13-39(14-7-2)35(43)28-18-26(33(36)41)17-27(19-28)34(42)38-30(20-25-15-23(3)11-12-32(25)45-5)31(40)22-37-21-24-9-8-10-29(16-24)44-4/h8-12,15-19,30-31,37,40H,6-7,13-14,20-22H2,1-5H3,(H2,36,41)(H,38,42)/t30-,31+/m0/s1.

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

1-N-[(2S,3R)-3-hydroxy-1-(2-methoxy-5-methylphenyl)-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide has a molecular weight of 618.78 g/mol, XLogP of 3.87, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(2S,3R)-3-hydroxy-1-(2-methoxy-5-methylphenyl)-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide is sourced from PubChem (CID 68833139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).