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

C29H42N4O7S — CID 134815522

About 2-[[2-[[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]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-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-2-oxoethyl]-[(3S)-oxolan-3-yl]amino]acetamide (PubChem CID 134815522) 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-(hydroxymethyl)phenyl]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-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-2-oxoethyl]-[(3S)-oxolan-3-yl]amino]acetamide
• PubChem CID: 134815522
• Molecular Formula: C29H42N4O7S
• Molecular Weight: 590.74 g/mol
• Exact Mass: 590.28
• IUPAC Name: 2-[[2-[[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-2-oxoethyl]-[(3S)-oxolan-3-yl]amino]acetamide
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN(CC(N)=O)[C@H]1CCOC1)S(=O)(=O)c1ccc(CO)cc1
• InChI: InChI=1S/C29H42N4O7S/c1-21(2)15-33(41(38,39)25-10-8-23(19-34)9-11-25)16-27(35)26(14-22-6-4-3-5-7-22)31-29(37)18-32(17-28(30)36)24-12-13-40-20-24/h3-11,21,24,26-27,34-35H,12-20H2,1-2H3,(H2,30,36)(H,31,37)/t24-,26-,27+/m0/s1
• InChIKey: JPIKZOBGDGYLNW-DOEKTCAHSA-N
• XLogP: 0.49
• TPSA: 162.50 Ų
• H-Bond Donors: 4
• 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	0.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]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-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-2-oxoethyl]-[(3S)-oxolan-3-yl]amino]acetamide (CID 134815522) is 2-[[2-[[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]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-(hydroxymethyl)phenyl]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-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-2-oxoethyl]-[(3S)-oxolan-3-yl]amino]acetamide is CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN(CC(N)=O)[C@H]1CCOC1)S(=O)(=O)c1ccc(CO)cc1.

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

The InChIKey is JPIKZOBGDGYLNW-DOEKTCAHSA-N. The full InChI is InChI=1S/C29H42N4O7S/c1-21(2)15-33(41(38,39)25-10-8-23(19-34)9-11-25)16-27(35)26(14-22-6-4-3-5-7-22)31-29(37)18-32(17-28(30)36)24-12-13-40-20-24/h3-11,21,24,26-27,34-35H,12-20H2,1-2H3,(H2,30,36)(H,31,37)/t24-,26-,27+/m0/s1.

What are the key properties of 2-[[2-[[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]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-(hydroxymethyl)phenyl]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 0.49, 16 rotatable bonds, 4 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-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-2-oxoethyl]-[(3S)-oxolan-3-yl]amino]acetamide is sourced from PubChem (CID 134815522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).