[(3R)-oxolan-3-yl] N-[(2S,3R)-1-(1-adamantyl)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate

C30H46N2O7S — CID 155544437

About [(3R)-oxolan-3-yl] N-[(2S,3R)-1-(1-adamantyl)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate

[(3R)-oxolan-3-yl] N-[(2S,3R)-1-(1-adamantyl)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate (PubChem CID 155544437) has the molecular formula C30H46N2O7S and a molecular weight of 578.77 g/mol. Its IUPAC name is [(3R)-oxolan-3-yl] N-[(2S,3R)-1-(1-adamantyl)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(3R)-oxolan-3-yl] N-[(2S,3R)-1-(1-adamantyl)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate
• PubChem CID: 155544437
• Molecular Formula: C30H46N2O7S
• Molecular Weight: 578.77 g/mol
• Exact Mass: 578.30
• IUPAC Name: [(3R)-oxolan-3-yl] N-[(2S,3R)-1-(1-adamantyl)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate
• SMILES: COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](CC23CC4CC(CC(C4)C2)C3)NC(=O)O[C@@H]2CCOC2)cc1
• InChI: InChI=1S/C30H46N2O7S/c1-20(2)17-32(40(35,36)26-6-4-24(37-3)5-7-26)18-28(33)27(31-29(34)39-25-8-9-38-19-25)16-30-13-21-10-22(14-30)12-23(11-21)15-30/h4-7,20-23,25,27-28,33H,8-19H2,1-3H3,(H,31,34)/t21?,22?,23?,25-,27+,28-,30?/m1/s1
• InChIKey: QMEWRSSISOMVQE-IZTMZKIYSA-N
• XLogP: 4.19
• TPSA: 114.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.77
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(3R)-oxolan-3-yl] N-[(2S,3R)-1-(1-adamantyl)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate?

The IUPAC name of [(3R)-oxolan-3-yl] N-[(2S,3R)-1-(1-adamantyl)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate (CID 155544437) is [(3R)-oxolan-3-yl] N-[(2S,3R)-1-(1-adamantyl)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate.

What is the SMILES notation for [(3R)-oxolan-3-yl] N-[(2S,3R)-1-(1-adamantyl)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate?

The canonical SMILES for [(3R)-oxolan-3-yl] N-[(2S,3R)-1-(1-adamantyl)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate is COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](CC23CC4CC(CC(C4)C2)C3)NC(=O)O[C@@H]2CCOC2)cc1.

What is the InChIKey of [(3R)-oxolan-3-yl] N-[(2S,3R)-1-(1-adamantyl)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate?

The InChIKey is QMEWRSSISOMVQE-IZTMZKIYSA-N. The full InChI is InChI=1S/C30H46N2O7S/c1-20(2)17-32(40(35,36)26-6-4-24(37-3)5-7-26)18-28(33)27(31-29(34)39-25-8-9-38-19-25)16-30-13-21-10-22(14-30)12-23(11-21)15-30/h4-7,20-23,25,27-28,33H,8-19H2,1-3H3,(H,31,34)/t21?,22?,23?,25-,27+,28-,30?/m1/s1.

What are the key properties of [(3R)-oxolan-3-yl] N-[(2S,3R)-1-(1-adamantyl)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate?

[(3R)-oxolan-3-yl] N-[(2S,3R)-1-(1-adamantyl)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate has a molecular weight of 578.77 g/mol, XLogP of 4.19, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-oxolan-3-yl] N-[(2S,3R)-1-(1-adamantyl)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate is sourced from PubChem (CID 155544437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).