methyl N-[(2S)-1-[[(2S,6S)-7-hydroxy-6-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]heptan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

C36H49N3O7S — CID 25260079

IUPACmethyl N-[(2S)-1-[[(2S,6S)-7-hydroxy-6-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]heptan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N[C@@H](C)CCC[C@@H](CO)N(CCC(C)C)S(=O)(=O)c1ccc(CO)cc1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H49N3O7S/c1-26(2)22-23-39(47(44,45)32-20-18-28(24-40)19-21-32)31(25-41)17-11-12-27(3)37-35(42)34(38-36(43)46-4)33(29-13-7-5-8-14-29)30-15-9-6-10-16-30/h5-10,13-16,18-21,26-27,31,33-34,40-41H,11-12,17,22-25H2,1-4H3,(H,37,42)(H,38,43)/t27-,31-,34-/m0/s1
InChIKeyDUHDGNKOCWCEDA-IHZCURHOSA-N
MW667.87 g/mol
LogP4.81
Rot. Bonds18

About methyl N-[(2S)-1-[[(2S,6S)-7-hydroxy-6-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]heptan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

methyl N-[(2S)-1-[[(2S,6S)-7-hydroxy-6-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]heptan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (PubChem CID 25260079) has the molecular formula C36H49N3O7S and a molecular weight of 667.87 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[(2S,6S)-7-hydroxy-6-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]heptan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[[(2S,6S)-7-hydroxy-6-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]heptan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
PubChem CID25260079
Molecular FormulaC36H49N3O7S
Molecular Weight667.87 g/mol
Exact Mass667.33
IUPAC Namemethyl N-[(2S)-1-[[(2S,6S)-7-hydroxy-6-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]heptan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N[C@@H](C)CCC[C@@H](CO)N(CCC(C)C)S(=O)(=O)c1ccc(CO)cc1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H49N3O7S/c1-26(2)22-23-39(47(44,45)32-20-18-28(24-40)19-21-32)31(25-41)17-11-12-27(3)37-35(42)34(38-36(43)46-4)33(29-13-7-5-8-14-29)30-15-9-6-10-16-30/h5-10,13-16,18-21,26-27,31,33-34,40-41H,11-12,17,22-25H2,1-4H3,(H,37,42)(H,38,43)/t27-,31-,34-/m0/s1
InChIKeyDUHDGNKOCWCEDA-IHZCURHOSA-N
XLogP4.81
TPSA145.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.87
LogP ≤ 54.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze methyl N-[(2S)-1-[[(2S,6S)-7-hydroxy-6-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]heptan-2-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-[[(2S,6S)-7-hydroxy-6-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]heptan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[[(2S,6S)-7-hydroxy-6-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]heptan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (CID 25260079) is methyl N-[(2S)-1-[[(2S,6S)-7-hydroxy-6-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]heptan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[[(2S,6S)-7-hydroxy-6-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]heptan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[[(2S,6S)-7-hydroxy-6-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]heptan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N[C@@H](C)CCC[C@@H](CO)N(CCC(C)C)S(=O)(=O)c1ccc(CO)cc1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl N-[(2S)-1-[[(2S,6S)-7-hydroxy-6-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]heptan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The InChIKey is DUHDGNKOCWCEDA-IHZCURHOSA-N. The full InChI is InChI=1S/C36H49N3O7S/c1-26(2)22-23-39(47(44,45)32-20-18-28(24-40)19-21-32)31(25-41)17-11-12-27(3)37-35(42)34(38-36(43)46-4)33(29-13-7-5-8-14-29)30-15-9-6-10-16-30/h5-10,13-16,18-21,26-27,31,33-34,40-41H,11-12,17,22-25H2,1-4H3,(H,37,42)(H,38,43)/t27-,31-,34-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[[(2S,6S)-7-hydroxy-6-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]heptan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
methyl N-[(2S)-1-[[(2S,6S)-7-hydroxy-6-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]heptan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate has a molecular weight of 667.87 g/mol, XLogP of 4.81, 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-[[(2S,6S)-7-hydroxy-6-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]heptan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is sourced from PubChem (CID 25260079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).