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

C28H41N3O8S2 — CID 134815412

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

N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[methylsulfonyl-[(3S)-oxolan-3-yl]amino]acetamide (PubChem CID 134815412) has the molecular formula C28H41N3O8S2 and a molecular weight of 611.78 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[methylsulfonyl-[(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-[methylsulfonyl-[(3S)-oxolan-3-yl]amino]acetamide
• PubChem CID: 134815412
• Molecular Formula: C28H41N3O8S2
• Molecular Weight: 611.78 g/mol
• Exact Mass: 611.23
• IUPAC Name: N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[methylsulfonyl-[(3S)-oxolan-3-yl]amino]acetamide
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN([C@H]1CCOC1)S(C)(=O)=O)S(=O)(=O)c1ccc(CO)cc1
• InChI: InChI=1S/C28H41N3O8S2/c1-21(2)16-30(41(37,38)25-11-9-23(19-32)10-12-25)17-27(33)26(15-22-7-5-4-6-8-22)29-28(34)18-31(40(3,35)36)24-13-14-39-20-24/h4-12,21,24,26-27,32-33H,13-20H2,1-3H3,(H,29,34)/t24-,26-,27+/m0/s1
• InChIKey: ZVKITAIUCOVFLZ-DOEKTCAHSA-N
• XLogP: 0.96
• TPSA: 153.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.78
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[methylsulfonyl-[(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-[methylsulfonyl-[(3S)-oxolan-3-yl]amino]acetamide (CID 134815412) is N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[methylsulfonyl-[(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-[methylsulfonyl-[(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-[methylsulfonyl-[(3S)-oxolan-3-yl]amino]acetamide is CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN([C@H]1CCOC1)S(C)(=O)=O)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-[methylsulfonyl-[(3S)-oxolan-3-yl]amino]acetamide?

The InChIKey is ZVKITAIUCOVFLZ-DOEKTCAHSA-N. The full InChI is InChI=1S/C28H41N3O8S2/c1-21(2)16-30(41(37,38)25-11-9-23(19-32)10-12-25)17-27(33)26(15-22-7-5-4-6-8-22)29-28(34)18-31(40(3,35)36)24-13-14-39-20-24/h4-12,21,24,26-27,32-33H,13-20H2,1-3H3,(H,29,34)/t24-,26-,27+/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-[methylsulfonyl-[(3S)-oxolan-3-yl]amino]acetamide?

N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[methylsulfonyl-[(3S)-oxolan-3-yl]amino]acetamide has a molecular weight of 611.78 g/mol, XLogP of 0.96, 15 rotatable bonds, 3 hydrogen bond donors, and 8 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-[methylsulfonyl-[(3S)-oxolan-3-yl]amino]acetamide is sourced from PubChem (CID 134815412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).