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

C27H39N3O6S — CID 134815362

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

N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[[(3S)-oxolan-3-yl]amino]acetamide (PubChem CID 134815362) has the molecular formula C27H39N3O6S and a molecular weight of 533.69 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[[(3S)-oxolan-3-yl]amino]acetamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[[(3S)-oxolan-3-yl]amino]acetamide
• PubChem CID: 134815362
• Molecular Formula: C27H39N3O6S
• Molecular Weight: 533.69 g/mol
• Exact Mass: 533.26
• IUPAC Name: N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[[(3S)-oxolan-3-yl]amino]acetamide
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN[C@H]1CCOC1)S(=O)(=O)c1ccc(CO)cc1
• InChI: InChI=1S/C27H39N3O6S/c1-20(2)16-30(37(34,35)24-10-8-22(18-31)9-11-24)17-26(32)25(14-21-6-4-3-5-7-21)29-27(33)15-28-23-12-13-36-19-23/h3-11,20,23,25-26,28,31-32H,12-19H2,1-2H3,(H,29,33)/t23-,25-,26+/m0/s1
• InChIKey: DZHCNYMRWUEHHA-AYRHNUGRSA-N
• XLogP: 1.29
• TPSA: 128.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.69
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[[(3S)-oxolan-3-yl]amino]acetamide (CID 134815362) is N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[[(3S)-oxolan-3-yl]amino]acetamide.

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

The canonical SMILES for N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[[(3S)-oxolan-3-yl]amino]acetamide is CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN[C@H]1CCOC1)S(=O)(=O)c1ccc(CO)cc1.

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

The InChIKey is DZHCNYMRWUEHHA-AYRHNUGRSA-N. The full InChI is InChI=1S/C27H39N3O6S/c1-20(2)16-30(37(34,35)24-10-8-22(18-31)9-11-24)17-26(32)25(14-21-6-4-3-5-7-21)29-27(33)15-28-23-12-13-36-19-23/h3-11,20,23,25-26,28,31-32H,12-19H2,1-2H3,(H,29,33)/t23-,25-,26+/m0/s1.

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

N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[[(3S)-oxolan-3-yl]amino]acetamide has a molecular weight of 533.69 g/mol, XLogP of 1.29, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[[(3S)-oxolan-3-yl]amino]acetamide is sourced from PubChem (CID 134815362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).