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

C29H42N4O7S — CID 134815482

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

2-[[2-[[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-2-oxoethyl]-[(3S)-oxolan-3-yl]amino]acetamide (PubChem CID 134815482) has the molecular formula C29H42N4O7S and a molecular weight of 590.74 g/mol. Its IUPAC name is 2-[[2-[[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-2-oxoethyl]-[(3S)-oxolan-3-yl]amino]acetamide.

Molecular Properties

• Compound Name: 2-[[2-[[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-2-oxoethyl]-[(3S)-oxolan-3-yl]amino]acetamide
• PubChem CID: 134815482
• Molecular Formula: C29H42N4O7S
• Molecular Weight: 590.74 g/mol
• Exact Mass: 590.28
• IUPAC Name: 2-[[2-[[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-2-oxoethyl]-[(3S)-oxolan-3-yl]amino]acetamide
• SMILES: COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CN(CC(N)=O)[C@H]2CCOC2)cc1
• InChI: InChI=1S/C29H42N4O7S/c1-21(2)16-33(41(37,38)25-11-9-24(39-3)10-12-25)17-27(34)26(15-22-7-5-4-6-8-22)31-29(36)19-32(18-28(30)35)23-13-14-40-20-23/h4-12,21,23,26-27,34H,13-20H2,1-3H3,(H2,30,35)(H,31,36)/t23-,26-,27+/m0/s1
• InChIKey: QIUXTCUPTFYSOH-MSLLRLGPSA-N
• XLogP: 1.01
• TPSA: 151.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.74
LogP ≤ 5	1.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-2-oxoethyl]-[(3S)-oxolan-3-yl]amino]acetamide (CID 134815482) is 2-[[2-[[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-2-oxoethyl]-[(3S)-oxolan-3-yl]amino]acetamide.

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

The canonical SMILES for 2-[[2-[[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-2-oxoethyl]-[(3S)-oxolan-3-yl]amino]acetamide is COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CN(CC(N)=O)[C@H]2CCOC2)cc1.

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

The InChIKey is QIUXTCUPTFYSOH-MSLLRLGPSA-N. The full InChI is InChI=1S/C29H42N4O7S/c1-21(2)16-33(41(37,38)25-11-9-24(39-3)10-12-25)17-27(34)26(15-22-7-5-4-6-8-22)31-29(36)19-32(18-28(30)35)23-13-14-40-20-23/h4-12,21,23,26-27,34H,13-20H2,1-3H3,(H2,30,35)(H,31,36)/t23-,26-,27+/m0/s1.

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

2-[[2-[[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-2-oxoethyl]-[(3S)-oxolan-3-yl]amino]acetamide has a molecular weight of 590.74 g/mol, XLogP of 1.01, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-2-oxoethyl]-[(3S)-oxolan-3-yl]amino]acetamide is sourced from PubChem (CID 134815482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).