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

C36H48N4O8S — CID 118727983

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

N-[(2S,3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-(3-hydroxy-2-methyl-N-(2-morpholin-4-yl-2-oxoethyl)anilino)acetamide (PubChem CID 118727983) has the molecular formula C36H48N4O8S and a molecular weight of 696.87 g/mol. Its IUPAC name is N-[(2S,3S)-3-hydroxy-4-[(4-methoxyphenyl)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,3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-(3-hydroxy-2-methyl-N-(2-morpholin-4-yl-2-oxoethyl)anilino)acetamide
• PubChem CID: 118727983
• Molecular Formula: C36H48N4O8S
• Molecular Weight: 696.87 g/mol
• Exact Mass: 696.32
• IUPAC Name: N-[(2S,3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-(3-hydroxy-2-methyl-N-(2-morpholin-4-yl-2-oxoethyl)anilino)acetamide
• SMILES: COc1ccc(S(=O)(=O)N(CC(C)C)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)CN(CC(=O)N2CCOCC2)c2cccc(O)c2C)cc1
• InChI: InChI=1S/C36H48N4O8S/c1-26(2)22-40(49(45,46)30-15-13-29(47-4)14-16-30)23-34(42)31(21-28-9-6-5-7-10-28)37-35(43)24-39(32-11-8-12-33(41)27(32)3)25-36(44)38-17-19-48-20-18-38/h5-16,26,31,34,41-42H,17-25H2,1-4H3,(H,37,43)/t31-,34-/m0/s1
• InChIKey: KPFOURKHTDGTGX-VBTAUBHQSA-N
• XLogP: 2.81
• TPSA: 148.95 Ų
• H-Bond Donors: 3
• 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	2.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-3-hydroxy-4-[(4-methoxyphenyl)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,3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-(3-hydroxy-2-methyl-N-(2-morpholin-4-yl-2-oxoethyl)anilino)acetamide (CID 118727983) is N-[(2S,3S)-3-hydroxy-4-[(4-methoxyphenyl)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,3S)-3-hydroxy-4-[(4-methoxyphenyl)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,3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-(3-hydroxy-2-methyl-N-(2-morpholin-4-yl-2-oxoethyl)anilino)acetamide is COc1ccc(S(=O)(=O)N(CC(C)C)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)CN(CC(=O)N2CCOCC2)c2cccc(O)c2C)cc1.

What is the InChIKey of N-[(2S,3S)-3-hydroxy-4-[(4-methoxyphenyl)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 KPFOURKHTDGTGX-VBTAUBHQSA-N. The full InChI is InChI=1S/C36H48N4O8S/c1-26(2)22-40(49(45,46)30-15-13-29(47-4)14-16-30)23-34(42)31(21-28-9-6-5-7-10-28)37-35(43)24-39(32-11-8-12-33(41)27(32)3)25-36(44)38-17-19-48-20-18-38/h5-16,26,31,34,41-42H,17-25H2,1-4H3,(H,37,43)/t31-,34-/m0/s1.

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

N-[(2S,3S)-3-hydroxy-4-[(4-methoxyphenyl)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 2.81, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-3-hydroxy-4-[(4-methoxyphenyl)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 118727983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).