methyl N-[(2S)-1-[[(3R,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]-2,2-dimethyloctan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

C39H55N3O7S — CID 25260081

About methyl N-[(2S)-1-[[(3R,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]-2,2-dimethyloctan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

methyl N-[(2S)-1-[[(3R,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]-2,2-dimethyloctan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (PubChem CID 25260081) has the molecular formula C39H55N3O7S and a molecular weight of 709.95 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[(3R,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]-2,2-dimethyloctan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[[(3R,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]-2,2-dimethyloctan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
• PubChem CID: 25260081
• Molecular Formula: C39H55N3O7S
• Molecular Weight: 709.95 g/mol
• Exact Mass: 709.38
• IUPAC Name: methyl N-[(2S)-1-[[(3R,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]-2,2-dimethyloctan-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(CCC(C)C)S(=O)(=O)c1ccc(CO)cc1)C(C)(C)C)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C39H55N3O7S/c1-28(2)24-25-42(50(47,48)33-22-20-29(26-43)21-23-33)32(27-44)18-13-19-34(39(3,4)5)40-37(45)36(41-38(46)49-6)35(30-14-9-7-10-15-30)31-16-11-8-12-17-31/h7-12,14-17,20-23,28,32,34-36,43-44H,13,18-19,24-27H2,1-6H3,(H,40,45)(H,41,46)/t32-,34+,36-/m0/s1
• InChIKey: XDJPBXHRRSNZRB-ZLDOSMGMSA-N
• XLogP: 5.83
• TPSA: 145.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.95
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl N-[(2S)-1-[[(3R,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]-2,2-dimethyloctan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (CID 25260081) is methyl N-[(2S)-1-[[(3R,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]-2,2-dimethyloctan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[(2S)-1-[[(3R,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]-2,2-dimethyloctan-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(CCC(C)C)S(=O)(=O)c1ccc(CO)cc1)C(C)(C)C)C(c1ccccc1)c1ccccc1.

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

The InChIKey is XDJPBXHRRSNZRB-ZLDOSMGMSA-N. The full InChI is InChI=1S/C39H55N3O7S/c1-28(2)24-25-42(50(47,48)33-22-20-29(26-43)21-23-33)32(27-44)18-13-19-34(39(3,4)5)40-37(45)36(41-38(46)49-6)35(30-14-9-7-10-15-30)31-16-11-8-12-17-31/h7-12,14-17,20-23,28,32,34-36,43-44H,13,18-19,24-27H2,1-6H3,(H,40,45)(H,41,46)/t32-,34+,36-/m0/s1.

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

methyl N-[(2S)-1-[[(3R,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]-2,2-dimethyloctan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate has a molecular weight of 709.95 g/mol, XLogP of 5.83, 18 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)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]-2,2-dimethyloctan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is sourced from PubChem (CID 25260081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).