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

C34H43N3O6 — CID 68609920

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

1-N-[(2S,3R)-1-(1,3-benzodioxol-5-yl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 68609920) has the molecular formula C34H43N3O6 and a molecular weight of 589.73 g/mol. Its IUPAC name is 1-N-[(2S,3R)-1-(1,3-benzodioxol-5-yl)-3-hydroxy-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)-1-(1,3-benzodioxol-5-yl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• PubChem CID: 68609920
• Molecular Formula: C34H43N3O6
• Molecular Weight: 589.73 g/mol
• Exact Mass: 589.32
• IUPAC Name: 1-N-[(2S,3R)-1-(1,3-benzodioxol-5-yl)-3-hydroxy-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](Cc2ccc3c(c2)OCO3)[C@H](O)CNCc2cccc(OC)c2)c1
• InChI: InChI=1S/C34H43N3O6/c1-5-12-37(13-6-2)34(40)27-15-23(3)14-26(19-27)33(39)36-29(17-24-10-11-31-32(18-24)43-22-42-31)30(38)21-35-20-25-8-7-9-28(16-25)41-4/h7-11,14-16,18-19,29-30,35,38H,5-6,12-13,17,20-22H2,1-4H3,(H,36,39)/t29-,30+/m0/s1
• InChIKey: LMYNIEUEBCAZDQ-XZWHSSHBSA-N
• XLogP: 4.49
• TPSA: 109.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.73
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S,3R)-1-(1,3-benzodioxol-5-yl)-3-hydroxy-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)-1-(1,3-benzodioxol-5-yl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 68609920) is 1-N-[(2S,3R)-1-(1,3-benzodioxol-5-yl)-3-hydroxy-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)-1-(1,3-benzodioxol-5-yl)-3-hydroxy-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)-1-(1,3-benzodioxol-5-yl)-3-hydroxy-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](Cc2ccc3c(c2)OCO3)[C@H](O)CNCc2cccc(OC)c2)c1.

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

The InChIKey is LMYNIEUEBCAZDQ-XZWHSSHBSA-N. The full InChI is InChI=1S/C34H43N3O6/c1-5-12-37(13-6-2)34(40)27-15-23(3)14-26(19-27)33(39)36-29(17-24-10-11-31-32(18-24)43-22-42-31)30(38)21-35-20-25-8-7-9-28(16-25)41-4/h7-11,14-16,18-19,29-30,35,38H,5-6,12-13,17,20-22H2,1-4H3,(H,36,39)/t29-,30+/m0/s1.

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

1-N-[(2S,3R)-1-(1,3-benzodioxol-5-yl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 589.73 g/mol, XLogP of 4.49, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(2S,3R)-1-(1,3-benzodioxol-5-yl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 68609920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).