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

C34H39N3O3S — CID 59570179

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

3-N-[(2S,3R)-3-hydroxy-4-[methyl-[(1S)-1-phenylethyl]amino]-1-phenylbutan-2-yl]-1-N-[1-(5-methylthiophen-2-yl)ethyl]benzene-1,3-dicarboxamide (PubChem CID 59570179) has the molecular formula C34H39N3O3S and a molecular weight of 569.77 g/mol. Its IUPAC name is 3-N-[(2S,3R)-3-hydroxy-4-[methyl-[(1S)-1-phenylethyl]amino]-1-phenylbutan-2-yl]-1-N-[1-(5-methylthiophen-2-yl)ethyl]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-[(2S,3R)-3-hydroxy-4-[methyl-[(1S)-1-phenylethyl]amino]-1-phenylbutan-2-yl]-1-N-[1-(5-methylthiophen-2-yl)ethyl]benzene-1,3-dicarboxamide
• PubChem CID: 59570179
• Molecular Formula: C34H39N3O3S
• Molecular Weight: 569.77 g/mol
• Exact Mass: 569.27
• IUPAC Name: 3-N-[(2S,3R)-3-hydroxy-4-[methyl-[(1S)-1-phenylethyl]amino]-1-phenylbutan-2-yl]-1-N-[1-(5-methylthiophen-2-yl)ethyl]benzene-1,3-dicarboxamide
• SMILES: Cc1ccc(C(C)NC(=O)c2cccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(C)[C@@H](C)c3ccccc3)c2)s1
• InChI: InChI=1S/C34H39N3O3S/c1-23-18-19-32(41-23)24(2)35-33(39)28-16-11-17-29(21-28)34(40)36-30(20-26-12-7-5-8-13-26)31(38)22-37(4)25(3)27-14-9-6-10-15-27/h5-19,21,24-25,30-31,38H,20,22H2,1-4H3,(H,35,39)(H,36,40)/t24?,25-,30-,31+/m0/s1
• InChIKey: RHRQKUHXRFAVIR-GEKKWZCDSA-N
• XLogP: 5.94
• TPSA: 81.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.77
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-N-[(2S,3R)-3-hydroxy-4-[methyl-[(1S)-1-phenylethyl]amino]-1-phenylbutan-2-yl]-1-N-[1-(5-methylthiophen-2-yl)ethyl]benzene-1,3-dicarboxamide?

The IUPAC name of 3-N-[(2S,3R)-3-hydroxy-4-[methyl-[(1S)-1-phenylethyl]amino]-1-phenylbutan-2-yl]-1-N-[1-(5-methylthiophen-2-yl)ethyl]benzene-1,3-dicarboxamide (CID 59570179) is 3-N-[(2S,3R)-3-hydroxy-4-[methyl-[(1S)-1-phenylethyl]amino]-1-phenylbutan-2-yl]-1-N-[1-(5-methylthiophen-2-yl)ethyl]benzene-1,3-dicarboxamide.

What is the SMILES notation for 3-N-[(2S,3R)-3-hydroxy-4-[methyl-[(1S)-1-phenylethyl]amino]-1-phenylbutan-2-yl]-1-N-[1-(5-methylthiophen-2-yl)ethyl]benzene-1,3-dicarboxamide?

The canonical SMILES for 3-N-[(2S,3R)-3-hydroxy-4-[methyl-[(1S)-1-phenylethyl]amino]-1-phenylbutan-2-yl]-1-N-[1-(5-methylthiophen-2-yl)ethyl]benzene-1,3-dicarboxamide is Cc1ccc(C(C)NC(=O)c2cccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(C)[C@@H](C)c3ccccc3)c2)s1.

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

The InChIKey is RHRQKUHXRFAVIR-GEKKWZCDSA-N. The full InChI is InChI=1S/C34H39N3O3S/c1-23-18-19-32(41-23)24(2)35-33(39)28-16-11-17-29(21-28)34(40)36-30(20-26-12-7-5-8-13-26)31(38)22-37(4)25(3)27-14-9-6-10-15-27/h5-19,21,24-25,30-31,38H,20,22H2,1-4H3,(H,35,39)(H,36,40)/t24?,25-,30-,31+/m0/s1.

What are the key properties of 3-N-[(2S,3R)-3-hydroxy-4-[methyl-[(1S)-1-phenylethyl]amino]-1-phenylbutan-2-yl]-1-N-[1-(5-methylthiophen-2-yl)ethyl]benzene-1,3-dicarboxamide?

3-N-[(2S,3R)-3-hydroxy-4-[methyl-[(1S)-1-phenylethyl]amino]-1-phenylbutan-2-yl]-1-N-[1-(5-methylthiophen-2-yl)ethyl]benzene-1,3-dicarboxamide has a molecular weight of 569.77 g/mol, XLogP of 5.94, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[(2S,3R)-3-hydroxy-4-[methyl-[(1S)-1-phenylethyl]amino]-1-phenylbutan-2-yl]-1-N-[1-(5-methylthiophen-2-yl)ethyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 59570179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).