3-(dimethylamino)-N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-5-phenylpentan-3-yl]-2-methylbenzamide

C32H43N3O5S — CID 163576311

About 3-(dimethylamino)-N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-5-phenylpentan-3-yl]-2-methylbenzamide

3-(dimethylamino)-N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-5-phenylpentan-3-yl]-2-methylbenzamide (PubChem CID 163576311) has the molecular formula C32H43N3O5S and a molecular weight of 581.78 g/mol. Its IUPAC name is 3-(dimethylamino)-N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-5-phenylpentan-3-yl]-2-methylbenzamide.

Molecular Properties

• Compound Name: 3-(dimethylamino)-N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-5-phenylpentan-3-yl]-2-methylbenzamide
• PubChem CID: 163576311
• Molecular Formula: C32H43N3O5S
• Molecular Weight: 581.78 g/mol
• Exact Mass: 581.29
• IUPAC Name: 3-(dimethylamino)-N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-5-phenylpentan-3-yl]-2-methylbenzamide
• SMILES: COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](CCc2ccccc2)NC(=O)c2cccc(N(C)C)c2C)cc1
• InChI: InChI=1S/C32H43N3O5S/c1-23(2)21-35(41(38,39)27-18-16-26(40-6)17-19-27)22-31(36)29(20-15-25-11-8-7-9-12-25)33-32(37)28-13-10-14-30(24(28)3)34(4)5/h7-14,16-19,23,29,31,36H,15,20-22H2,1-6H3,(H,33,37)/t29-,31+/m0/s1
• InChIKey: GDTJZLBVNLWQJZ-IGYGKHONSA-N
• XLogP: 4.51
• TPSA: 99.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.78
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-5-phenylpentan-3-yl]-2-methylbenzamide?

The IUPAC name of 3-(dimethylamino)-N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-5-phenylpentan-3-yl]-2-methylbenzamide (CID 163576311) is 3-(dimethylamino)-N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-5-phenylpentan-3-yl]-2-methylbenzamide.

What is the SMILES notation for 3-(dimethylamino)-N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-5-phenylpentan-3-yl]-2-methylbenzamide?

The canonical SMILES for 3-(dimethylamino)-N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-5-phenylpentan-3-yl]-2-methylbenzamide is COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](CCc2ccccc2)NC(=O)c2cccc(N(C)C)c2C)cc1.

What is the InChIKey of 3-(dimethylamino)-N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-5-phenylpentan-3-yl]-2-methylbenzamide?

The InChIKey is GDTJZLBVNLWQJZ-IGYGKHONSA-N. The full InChI is InChI=1S/C32H43N3O5S/c1-23(2)21-35(41(38,39)27-18-16-26(40-6)17-19-27)22-31(36)29(20-15-25-11-8-7-9-12-25)33-32(37)28-13-10-14-30(24(28)3)34(4)5/h7-14,16-19,23,29,31,36H,15,20-22H2,1-6H3,(H,33,37)/t29-,31+/m0/s1.

What are the key properties of 3-(dimethylamino)-N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-5-phenylpentan-3-yl]-2-methylbenzamide?

3-(dimethylamino)-N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-5-phenylpentan-3-yl]-2-methylbenzamide has a molecular weight of 581.78 g/mol, XLogP of 4.51, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(dimethylamino)-N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-5-phenylpentan-3-yl]-2-methylbenzamide is sourced from PubChem (CID 163576311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).