N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-(3-hydroxy-2-methyl-N-(2-morpholin-4-yl-2-oxoethyl)anilino)acetamide

C36H48N4O8S — CID 118727977

About N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-(3-hydroxy-2-methyl-N-(2-morpholin-4-yl-2-oxoethyl)anilino)acetamide

N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-(3-hydroxy-2-methyl-N-(2-morpholin-4-yl-2-oxoethyl)anilino)acetamide (PubChem CID 118727977) has the molecular formula C36H48N4O8S and a molecular weight of 696.87 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-(3-hydroxy-2-methyl-N-(2-morpholin-4-yl-2-oxoethyl)anilino)acetamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-(3-hydroxy-2-methyl-N-(2-morpholin-4-yl-2-oxoethyl)anilino)acetamide
• PubChem CID: 118727977
• Molecular Formula: C36H48N4O8S
• Molecular Weight: 696.87 g/mol
• Exact Mass: 696.32
• IUPAC Name: N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-(3-hydroxy-2-methyl-N-(2-morpholin-4-yl-2-oxoethyl)anilino)acetamide
• SMILES: Cc1c(O)cccc1N(CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(CO)cc1)CC(=O)N1CCOCC1
• InChI: InChI=1S/C36H48N4O8S/c1-26(2)21-40(49(46,47)30-14-12-29(25-41)13-15-30)22-34(43)31(20-28-8-5-4-6-9-28)37-35(44)23-39(32-10-7-11-33(42)27(32)3)24-36(45)38-16-18-48-19-17-38/h4-15,26,31,34,41-43H,16-25H2,1-3H3,(H,37,44)/t31-,34+/m0/s1
• InChIKey: KLVDVXFCRUSSRN-AFPLUKJUSA-N
• XLogP: 2.29
• TPSA: 159.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	696.87
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-(3-hydroxy-2-methyl-N-(2-morpholin-4-yl-2-oxoethyl)anilino)acetamide?

The IUPAC name of N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-(3-hydroxy-2-methyl-N-(2-morpholin-4-yl-2-oxoethyl)anilino)acetamide (CID 118727977) is N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-(3-hydroxy-2-methyl-N-(2-morpholin-4-yl-2-oxoethyl)anilino)acetamide.

What is the SMILES notation for N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-(3-hydroxy-2-methyl-N-(2-morpholin-4-yl-2-oxoethyl)anilino)acetamide?

The canonical SMILES for N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-(3-hydroxy-2-methyl-N-(2-morpholin-4-yl-2-oxoethyl)anilino)acetamide is Cc1c(O)cccc1N(CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(CO)cc1)CC(=O)N1CCOCC1.

What is the InChIKey of N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-(3-hydroxy-2-methyl-N-(2-morpholin-4-yl-2-oxoethyl)anilino)acetamide?

The InChIKey is KLVDVXFCRUSSRN-AFPLUKJUSA-N. The full InChI is InChI=1S/C36H48N4O8S/c1-26(2)21-40(49(46,47)30-14-12-29(25-41)13-15-30)22-34(43)31(20-28-8-5-4-6-9-28)37-35(44)23-39(32-10-7-11-33(42)27(32)3)24-36(45)38-16-18-48-19-17-38/h4-15,26,31,34,41-43H,16-25H2,1-3H3,(H,37,44)/t31-,34+/m0/s1.

What are the key properties of N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-(3-hydroxy-2-methyl-N-(2-morpholin-4-yl-2-oxoethyl)anilino)acetamide?

N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-(3-hydroxy-2-methyl-N-(2-morpholin-4-yl-2-oxoethyl)anilino)acetamide has a molecular weight of 696.87 g/mol, XLogP of 2.29, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-(3-hydroxy-2-methyl-N-(2-morpholin-4-yl-2-oxoethyl)anilino)acetamide is sourced from PubChem (CID 118727977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).