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

C38H53N3O7S — CID 25260303

IUPACmethyl N-[(2S)-1-[[(3R,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]-2-methyloctan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
SMILESCOC(=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(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H53N3O7S/c1-27(2)23-24-41(49(46,47)33-21-19-29(25-42)20-22-33)32(26-43)17-12-18-34(28(3)4)39-37(44)36(40-38(45)48-5)35(30-13-8-6-9-14-30)31-15-10-7-11-16-31/h6-11,13-16,19-22,27-28,32,34-36,42-43H,12,17-18,23-26H2,1-5H3,(H,39,44)(H,40,45)/t32-,34+,36-/m0/s1
InChIKeyHXLDVNBENGPYFX-ZLDOSMGMSA-N
MW695.92 g/mol
LogP5.44
Rot. Bonds19

About methyl N-[(2S)-1-[[(3R,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]-2-methyloctan-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-methyloctan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (PubChem CID 25260303) has the molecular formula C38H53N3O7S and a molecular weight of 695.92 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[(3R,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]-2-methyloctan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[[(3R,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]-2-methyloctan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
PubChem CID25260303
Molecular FormulaC38H53N3O7S
Molecular Weight695.92 g/mol
Exact Mass695.36
IUPAC Namemethyl N-[(2S)-1-[[(3R,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]-2-methyloctan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
SMILESCOC(=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(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H53N3O7S/c1-27(2)23-24-41(49(46,47)33-21-19-29(25-42)20-22-33)32(26-43)17-12-18-34(28(3)4)39-37(44)36(40-38(45)48-5)35(30-13-8-6-9-14-30)31-15-10-7-11-16-31/h6-11,13-16,19-22,27-28,32,34-36,42-43H,12,17-18,23-26H2,1-5H3,(H,39,44)(H,40,45)/t32-,34+,36-/m0/s1
InChIKeyHXLDVNBENGPYFX-ZLDOSMGMSA-N
XLogP5.44
TPSA145.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.92
LogP ≤ 55.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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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-methyloctan-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-methyloctan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (CID 25260303) is methyl N-[(2S)-1-[[(3R,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]-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)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]-2-methyloctan-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-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(CCC(C)C)S(=O)(=O)c1ccc(CO)cc1)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-methyloctan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The InChIKey is HXLDVNBENGPYFX-ZLDOSMGMSA-N. The full InChI is InChI=1S/C38H53N3O7S/c1-27(2)23-24-41(49(46,47)33-21-19-29(25-42)20-22-33)32(26-43)17-12-18-34(28(3)4)39-37(44)36(40-38(45)48-5)35(30-13-8-6-9-14-30)31-15-10-7-11-16-31/h6-11,13-16,19-22,27-28,32,34-36,42-43H,12,17-18,23-26H2,1-5H3,(H,39,44)(H,40,45)/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-methyloctan-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-methyloctan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate has a molecular weight of 695.92 g/mol, XLogP of 5.44, 19 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-methyloctan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is sourced from PubChem (CID 25260303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).