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

C39H47N3O5 — CID 68608069

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

1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-(4-methoxyphenyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 68608069) has the molecular formula C39H47N3O5 and a molecular weight of 637.82 g/mol. Its IUPAC name is 1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-(4-methoxyphenyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-(4-methoxyphenyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• PubChem CID: 68608069
• Molecular Formula: C39H47N3O5
• Molecular Weight: 637.82 g/mol
• Exact Mass: 637.35
• IUPAC Name: 1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-(4-methoxyphenyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• SMILES: CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(OC)c2)cc(-c2ccc(OC)cc2)c1
• InChI: InChI=1S/C39H47N3O5/c1-5-19-42(20-6-2)39(45)33-24-31(30-15-17-34(46-3)18-16-30)23-32(25-33)38(44)41-36(22-28-11-8-7-9-12-28)37(43)27-40-26-29-13-10-14-35(21-29)47-4/h7-18,21,23-25,36-37,40,43H,5-6,19-20,22,26-27H2,1-4H3,(H,41,44)/t36-,37+/m0/s1
• InChIKey: YJKGCIKVUIOHKV-PQQNNWGCSA-N
• XLogP: 6.12
• TPSA: 100.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.82
LogP ≤ 5	6.12
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-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-(4-methoxyphenyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-(4-methoxyphenyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 68608069) is 1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-(4-methoxyphenyl)-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-phenylbutan-2-yl]-5-(4-methoxyphenyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-(4-methoxyphenyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(OC)c2)cc(-c2ccc(OC)cc2)c1.

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

The InChIKey is YJKGCIKVUIOHKV-PQQNNWGCSA-N. The full InChI is InChI=1S/C39H47N3O5/c1-5-19-42(20-6-2)39(45)33-24-31(30-15-17-34(46-3)18-16-30)23-32(25-33)38(44)41-36(22-28-11-8-7-9-12-28)37(43)27-40-26-29-13-10-14-35(21-29)47-4/h7-18,21,23-25,36-37,40,43H,5-6,19-20,22,26-27H2,1-4H3,(H,41,44)/t36-,37+/m0/s1.

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

1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-(4-methoxyphenyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 637.82 g/mol, XLogP of 6.12, 17 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-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-(4-methoxyphenyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 68608069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).