methyl N-[(2S)-1-[[(2S,6S)-6-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-7-hydroxyheptan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

C35H48N4O6S — CID 46174166

IUPACmethyl N-[(2S)-1-[[(2S,6S)-6-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-7-hydroxyheptan-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(N)cc1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H48N4O6S/c1-25(2)22-23-39(46(43,44)31-20-18-29(36)19-21-31)30(24-40)17-11-12-26(3)37-34(41)33(38-35(42)45-4)32(27-13-7-5-8-14-27)28-15-9-6-10-16-28/h5-10,13-16,18-21,25-26,30,32-33,40H,11-12,17,22-24,36H2,1-4H3,(H,37,41)(H,38,42)/t26-,30-,33-/m0/s1
InChIKeyGUJGFMZRYXDRBN-ZMAXYJRFSA-N
MW652.86 g/mol
LogP4.90
Rot. Bonds17

About methyl N-[(2S)-1-[[(2S,6S)-6-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-7-hydroxyheptan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

methyl N-[(2S)-1-[[(2S,6S)-6-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-7-hydroxyheptan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (PubChem CID 46174166) has the molecular formula C35H48N4O6S and a molecular weight of 652.86 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[(2S,6S)-6-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-7-hydroxyheptan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[[(2S,6S)-6-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-7-hydroxyheptan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
PubChem CID46174166
Molecular FormulaC35H48N4O6S
Molecular Weight652.86 g/mol
Exact Mass652.33
IUPAC Namemethyl N-[(2S)-1-[[(2S,6S)-6-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-7-hydroxyheptan-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(N)cc1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H48N4O6S/c1-25(2)22-23-39(46(43,44)31-20-18-29(36)19-21-31)30(24-40)17-11-12-26(3)37-34(41)33(38-35(42)45-4)32(27-13-7-5-8-14-27)28-15-9-6-10-16-28/h5-10,13-16,18-21,25-26,30,32-33,40H,11-12,17,22-24,36H2,1-4H3,(H,37,41)(H,38,42)/t26-,30-,33-/m0/s1
InChIKeyGUJGFMZRYXDRBN-ZMAXYJRFSA-N
XLogP4.90
TPSA151.06 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.86
LogP ≤ 54.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl N-[(2S)-1-[[(2S,6S)-6-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-7-hydroxyheptan-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)-6-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-7-hydroxyheptan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[[(2S,6S)-6-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-7-hydroxyheptan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (CID 46174166) is methyl N-[(2S)-1-[[(2S,6S)-6-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-7-hydroxyheptan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[[(2S,6S)-6-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-7-hydroxyheptan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[[(2S,6S)-6-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-7-hydroxyheptan-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(N)cc1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl N-[(2S)-1-[[(2S,6S)-6-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-7-hydroxyheptan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The InChIKey is GUJGFMZRYXDRBN-ZMAXYJRFSA-N. The full InChI is InChI=1S/C35H48N4O6S/c1-25(2)22-23-39(46(43,44)31-20-18-29(36)19-21-31)30(24-40)17-11-12-26(3)37-34(41)33(38-35(42)45-4)32(27-13-7-5-8-14-27)28-15-9-6-10-16-28/h5-10,13-16,18-21,25-26,30,32-33,40H,11-12,17,22-24,36H2,1-4H3,(H,37,41)(H,38,42)/t26-,30-,33-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[[(2S,6S)-6-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-7-hydroxyheptan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
methyl N-[(2S)-1-[[(2S,6S)-6-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-7-hydroxyheptan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate has a molecular weight of 652.86 g/mol, XLogP of 4.90, 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-[[(2S,6S)-6-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-7-hydroxyheptan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is sourced from PubChem (CID 46174166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).