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

C35H47N3O5 — CID 69412323

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

1-N-[(2S,3R)-3-hydroxy-1-(2-methoxy-5-methylphenyl)-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 69412323) has the molecular formula C35H47N3O5 and a molecular weight of 589.78 g/mol. Its IUPAC name is 1-N-[(2S,3R)-3-hydroxy-1-(2-methoxy-5-methylphenyl)-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[(2S,3R)-3-hydroxy-1-(2-methoxy-5-methylphenyl)-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• PubChem CID: 69412323
• Molecular Formula: C35H47N3O5
• Molecular Weight: 589.78 g/mol
• Exact Mass: 589.35
• IUPAC Name: 1-N-[(2S,3R)-3-hydroxy-1-(2-methoxy-5-methylphenyl)-4-[(3-methoxyphenyl)methylamino]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](Cc2cc(C)ccc2OC)[C@H](O)CNCc2cccc(OC)c2)c1
• InChI: InChI=1S/C35H47N3O5/c1-7-14-38(15-8-2)35(41)29-18-25(4)17-28(20-29)34(40)37-31(21-27-16-24(3)12-13-33(27)43-6)32(39)23-36-22-26-10-9-11-30(19-26)42-5/h9-13,16-20,31-32,36,39H,7-8,14-15,21-23H2,1-6H3,(H,37,40)/t31-,32+/m0/s1
• InChIKey: DOLAOEVLUXXGLK-AJQTZOPKSA-N
• XLogP: 5.07
• TPSA: 100.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.78
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[(2S,3R)-3-hydroxy-1-(2-methoxy-5-methylphenyl)-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 69412323) is 1-N-[(2S,3R)-3-hydroxy-1-(2-methoxy-5-methylphenyl)-4-[(3-methoxyphenyl)methylamino]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-1-(2-methoxy-5-methylphenyl)-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[(2S,3R)-3-hydroxy-1-(2-methoxy-5-methylphenyl)-4-[(3-methoxyphenyl)methylamino]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](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]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The InChIKey is DOLAOEVLUXXGLK-AJQTZOPKSA-N. The full InChI is InChI=1S/C35H47N3O5/c1-7-14-38(15-8-2)35(41)29-18-25(4)17-28(20-29)34(40)37-31(21-27-16-24(3)12-13-33(27)43-6)32(39)23-36-22-26-10-9-11-30(19-26)42-5/h9-13,16-20,31-32,36,39H,7-8,14-15,21-23H2,1-6H3,(H,37,40)/t31-,32+/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]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

1-N-[(2S,3R)-3-hydroxy-1-(2-methoxy-5-methylphenyl)-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 589.78 g/mol, XLogP of 5.07, 16 rotatable bonds, 3 hydrogen bond donors, and 6 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]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 69412323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).