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

C34H46N4O7S — CID 118727984

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

2-(N-[2-(dimethylamino)-2-oxoethyl]-3-hydroxy-2-methylanilino)-N-[(2S,3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide (PubChem CID 118727984) has the molecular formula C34H46N4O7S and a molecular weight of 654.83 g/mol. Its IUPAC name is 2-(N-[2-(dimethylamino)-2-oxoethyl]-3-hydroxy-2-methylanilino)-N-[(2S,3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-(N-[2-(dimethylamino)-2-oxoethyl]-3-hydroxy-2-methylanilino)-N-[(2S,3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide
• PubChem CID: 118727984
• Molecular Formula: C34H46N4O7S
• Molecular Weight: 654.83 g/mol
• Exact Mass: 654.31
• IUPAC Name: 2-(N-[2-(dimethylamino)-2-oxoethyl]-3-hydroxy-2-methylanilino)-N-[(2S,3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide
• SMILES: COc1ccc(S(=O)(=O)N(CC(C)C)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)CN(CC(=O)N(C)C)c2cccc(O)c2C)cc1
• InChI: InChI=1S/C34H46N4O7S/c1-24(2)20-38(46(43,44)28-17-15-27(45-6)16-18-28)21-32(40)29(19-26-11-8-7-9-12-26)35-33(41)22-37(23-34(42)36(4)5)30-13-10-14-31(39)25(30)3/h7-18,24,29,32,39-40H,19-23H2,1-6H3,(H,35,41)/t29-,32-/m0/s1
• InChIKey: JXVLREOFSKUYIO-NYDCQLBNSA-N
• XLogP: 3.04
• TPSA: 139.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.83
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(N-[2-(dimethylamino)-2-oxoethyl]-3-hydroxy-2-methylanilino)-N-[(2S,3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide?

The IUPAC name of 2-(N-[2-(dimethylamino)-2-oxoethyl]-3-hydroxy-2-methylanilino)-N-[(2S,3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide (CID 118727984) is 2-(N-[2-(dimethylamino)-2-oxoethyl]-3-hydroxy-2-methylanilino)-N-[(2S,3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide.

What is the SMILES notation for 2-(N-[2-(dimethylamino)-2-oxoethyl]-3-hydroxy-2-methylanilino)-N-[(2S,3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide?

The canonical SMILES for 2-(N-[2-(dimethylamino)-2-oxoethyl]-3-hydroxy-2-methylanilino)-N-[(2S,3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide is COc1ccc(S(=O)(=O)N(CC(C)C)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)CN(CC(=O)N(C)C)c2cccc(O)c2C)cc1.

What is the InChIKey of 2-(N-[2-(dimethylamino)-2-oxoethyl]-3-hydroxy-2-methylanilino)-N-[(2S,3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide?

The InChIKey is JXVLREOFSKUYIO-NYDCQLBNSA-N. The full InChI is InChI=1S/C34H46N4O7S/c1-24(2)20-38(46(43,44)28-17-15-27(45-6)16-18-28)21-32(40)29(19-26-11-8-7-9-12-26)35-33(41)22-37(23-34(42)36(4)5)30-13-10-14-31(39)25(30)3/h7-18,24,29,32,39-40H,19-23H2,1-6H3,(H,35,41)/t29-,32-/m0/s1.

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

2-(N-[2-(dimethylamino)-2-oxoethyl]-3-hydroxy-2-methylanilino)-N-[(2S,3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide has a molecular weight of 654.83 g/mol, XLogP of 3.04, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(N-[2-(dimethylamino)-2-oxoethyl]-3-hydroxy-2-methylanilino)-N-[(2S,3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide is sourced from PubChem (CID 118727984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).