methyl N-[(2S)-1-[[(3R,7S)-7-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-8-hydroxy-2-methyloctan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

C36H50N4O6S — CID 25256873

About methyl N-[(2S)-1-[[(3R,7S)-7-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-8-hydroxy-2-methyloctan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

methyl N-[(2S)-1-[[(3R,7S)-7-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-8-hydroxy-2-methyloctan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (PubChem CID 25256873) has the molecular formula C36H50N4O6S and a molecular weight of 666.89 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[(3R,7S)-7-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-8-hydroxy-2-methyloctan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[[(3R,7S)-7-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-8-hydroxy-2-methyloctan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
• PubChem CID: 25256873
• Molecular Formula: C36H50N4O6S
• Molecular Weight: 666.89 g/mol
• Exact Mass: 666.35
• IUPAC Name: methyl N-[(2S)-1-[[(3R,7S)-7-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-8-hydroxy-2-methyloctan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N[C@H](CCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1)C(C)C)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C36H50N4O6S/c1-25(2)23-40(47(44,45)31-21-19-29(37)20-22-31)30(24-41)17-12-18-32(26(3)4)38-35(42)34(39-36(43)46-5)33(27-13-8-6-9-14-27)28-15-10-7-11-16-28/h6-11,13-16,19-22,25-26,30,32-34,41H,12,17-18,23-24,37H2,1-5H3,(H,38,42)(H,39,43)/t30-,32+,34-/m0/s1
• InChIKey: ZSFIGFXSTKVSOX-UFLGCHLJSA-N
• XLogP: 5.14
• TPSA: 151.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.89
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[(3R,7S)-7-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-8-hydroxy-2-methyloctan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[[(3R,7S)-7-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-8-hydroxy-2-methyloctan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (CID 25256873) is methyl N-[(2S)-1-[[(3R,7S)-7-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-8-hydroxy-2-methyloctan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[[(3R,7S)-7-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-8-hydroxy-2-methyloctan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[[(3R,7S)-7-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-8-hydroxy-2-methyloctan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N[C@H](CCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1)C(C)C)C(c1ccccc1)c1ccccc1.

What is the InChIKey of methyl N-[(2S)-1-[[(3R,7S)-7-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-8-hydroxy-2-methyloctan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

The InChIKey is ZSFIGFXSTKVSOX-UFLGCHLJSA-N. The full InChI is InChI=1S/C36H50N4O6S/c1-25(2)23-40(47(44,45)31-21-19-29(37)20-22-31)30(24-41)17-12-18-32(26(3)4)38-35(42)34(39-36(43)46-5)33(27-13-8-6-9-14-27)28-15-10-7-11-16-28/h6-11,13-16,19-22,25-26,30,32-34,41H,12,17-18,23-24,37H2,1-5H3,(H,38,42)(H,39,43)/t30-,32+,34-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[[(3R,7S)-7-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-8-hydroxy-2-methyloctan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

methyl N-[(2S)-1-[[(3R,7S)-7-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-8-hydroxy-2-methyloctan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate has a molecular weight of 666.89 g/mol, XLogP of 5.14, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[[(3R,7S)-7-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-8-hydroxy-2-methyloctan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is sourced from PubChem (CID 25256873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).