1-N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-3-N-[1-(4-methoxyphenyl)ethyl]-3-N-methylbenzene-1,3-dicarboxamide

C37H43N3O5 — CID 59569797

About 1-N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-3-N-[1-(4-methoxyphenyl)ethyl]-3-N-methylbenzene-1,3-dicarboxamide

1-N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-3-N-[1-(4-methoxyphenyl)ethyl]-3-N-methylbenzene-1,3-dicarboxamide (PubChem CID 59569797) has the molecular formula C37H43N3O5 and a molecular weight of 609.77 g/mol. Its IUPAC name is 1-N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-3-N-[1-(4-methoxyphenyl)ethyl]-3-N-methylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-3-N-[1-(4-methoxyphenyl)ethyl]-3-N-methylbenzene-1,3-dicarboxamide
• PubChem CID: 59569797
• Molecular Formula: C37H43N3O5
• Molecular Weight: 609.77 g/mol
• Exact Mass: 609.32
• IUPAC Name: 1-N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-3-N-[1-(4-methoxyphenyl)ethyl]-3-N-methylbenzene-1,3-dicarboxamide
• SMILES: COc1ccc(C(C)N(C)C(=O)c2cccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN[C@H](C)c3cccc(OC)c3)c2)cc1
• InChI: InChI=1S/C37H43N3O5/c1-25(29-13-10-16-33(23-29)45-5)38-24-35(41)34(21-27-11-7-6-8-12-27)39-36(42)30-14-9-15-31(22-30)37(43)40(3)26(2)28-17-19-32(44-4)20-18-28/h6-20,22-23,25-26,34-35,38,41H,21,24H2,1-5H3,(H,39,42)/t25-,26?,34+,35-/m1/s1
• InChIKey: QFNIIKXJIKRNQS-CYDPBXGYSA-N
• XLogP: 5.59
• TPSA: 100.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.77
LogP ≤ 5	5.59
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-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-3-N-[1-(4-methoxyphenyl)ethyl]-3-N-methylbenzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-3-N-[1-(4-methoxyphenyl)ethyl]-3-N-methylbenzene-1,3-dicarboxamide (CID 59569797) is 1-N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-3-N-[1-(4-methoxyphenyl)ethyl]-3-N-methylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-3-N-[1-(4-methoxyphenyl)ethyl]-3-N-methylbenzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-3-N-[1-(4-methoxyphenyl)ethyl]-3-N-methylbenzene-1,3-dicarboxamide is COc1ccc(C(C)N(C)C(=O)c2cccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN[C@H](C)c3cccc(OC)c3)c2)cc1.

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

The InChIKey is QFNIIKXJIKRNQS-CYDPBXGYSA-N. The full InChI is InChI=1S/C37H43N3O5/c1-25(29-13-10-16-33(23-29)45-5)38-24-35(41)34(21-27-11-7-6-8-12-27)39-36(42)30-14-9-15-31(22-30)37(43)40(3)26(2)28-17-19-32(44-4)20-18-28/h6-20,22-23,25-26,34-35,38,41H,21,24H2,1-5H3,(H,39,42)/t25-,26?,34+,35-/m1/s1.

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

1-N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-3-N-[1-(4-methoxyphenyl)ethyl]-3-N-methylbenzene-1,3-dicarboxamide has a molecular weight of 609.77 g/mol, XLogP of 5.59, 14 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-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-3-N-[1-(4-methoxyphenyl)ethyl]-3-N-methylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 59569797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).