1-N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-3-N,5-dimethyl-3-N-[(1S)-1-phenylethyl]benzene-1,3-dicarboxamide

C37H43N3O4 — CID 59569998

About 1-N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-3-N,5-dimethyl-3-N-[(1S)-1-phenylethyl]benzene-1,3-dicarboxamide

1-N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-3-N,5-dimethyl-3-N-[(1S)-1-phenylethyl]benzene-1,3-dicarboxamide (PubChem CID 59569998) has the molecular formula C37H43N3O4 and a molecular weight of 593.77 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,5-dimethyl-3-N-[(1S)-1-phenylethyl]benzene-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,5-dimethyl-3-N-[(1S)-1-phenylethyl]benzene-1,3-dicarboxamide
• PubChem CID: 59569998
• Molecular Formula: C37H43N3O4
• Molecular Weight: 593.77 g/mol
• Exact Mass: 593.33
• IUPAC Name: 1-N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-3-N,5-dimethyl-3-N-[(1S)-1-phenylethyl]benzene-1,3-dicarboxamide
• SMILES: COc1cccc([C@@H](C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C)cc(C(=O)N(C)[C@@H](C)c3ccccc3)c2)c1
• InChI: InChI=1S/C37H43N3O4/c1-25-19-31(22-32(20-25)37(43)40(4)27(3)29-15-10-7-11-16-29)36(42)39-34(21-28-13-8-6-9-14-28)35(41)24-38-26(2)30-17-12-18-33(23-30)44-5/h6-20,22-23,26-27,34-35,38,41H,21,24H2,1-5H3,(H,39,42)/t26-,27+,34+,35-/m1/s1
• InChIKey: JGQTUUDUAHBENN-MLGAZMGESA-N
• XLogP: 5.89
• TPSA: 90.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.77
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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,5-dimethyl-3-N-[(1S)-1-phenylethyl]benzene-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,5-dimethyl-3-N-[(1S)-1-phenylethyl]benzene-1,3-dicarboxamide (CID 59569998) is 1-N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-3-N,5-dimethyl-3-N-[(1S)-1-phenylethyl]benzene-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,5-dimethyl-3-N-[(1S)-1-phenylethyl]benzene-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,5-dimethyl-3-N-[(1S)-1-phenylethyl]benzene-1,3-dicarboxamide is COc1cccc([C@@H](C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C)cc(C(=O)N(C)[C@@H](C)c3ccccc3)c2)c1.

What is the InChIKey of 1-N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-3-N,5-dimethyl-3-N-[(1S)-1-phenylethyl]benzene-1,3-dicarboxamide?

The InChIKey is JGQTUUDUAHBENN-MLGAZMGESA-N. The full InChI is InChI=1S/C37H43N3O4/c1-25-19-31(22-32(20-25)37(43)40(4)27(3)29-15-10-7-11-16-29)36(42)39-34(21-28-13-8-6-9-14-28)35(41)24-38-26(2)30-17-12-18-33(23-30)44-5/h6-20,22-23,26-27,34-35,38,41H,21,24H2,1-5H3,(H,39,42)/t26-,27+,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,5-dimethyl-3-N-[(1S)-1-phenylethyl]benzene-1,3-dicarboxamide?

1-N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-3-N,5-dimethyl-3-N-[(1S)-1-phenylethyl]benzene-1,3-dicarboxamide has a molecular weight of 593.77 g/mol, XLogP of 5.89, 13 rotatable bonds, 3 hydrogen bond donors, and 5 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,5-dimethyl-3-N-[(1S)-1-phenylethyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 59569998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).