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

C37H47N3O7S — CID 25256876

IUPACmethyl N-[(2S)-1-[[(3R,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]oct-1-yn-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
SMILESC#C[C@@H](CCC[C@@H](CO)N(CCC(C)C)S(=O)(=O)c1ccc(CO)cc1)NC(=O)[C@@H](NC(=O)OC)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H47N3O7S/c1-5-31(17-12-18-32(26-42)40(24-23-27(2)3)48(45,46)33-21-19-28(25-41)20-22-33)38-36(43)35(39-37(44)47-4)34(29-13-8-6-9-14-29)30-15-10-7-11-16-30/h1,6-11,13-16,19-22,27,31-32,34-35,41-42H,12,17-18,23-26H2,2-4H3,(H,38,43)(H,39,44)/t31-,32-,35-/m0/s1
InChIKeyLYEOUQXVZKWNAO-QVXXBSHFSA-N
MW677.86 g/mol
LogP4.42
Rot. Bonds18

About methyl N-[(2S)-1-[[(3R,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]oct-1-yn-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]oct-1-yn-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (PubChem CID 25256876) has the molecular formula C37H47N3O7S and a molecular weight of 677.86 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[(3R,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]oct-1-yn-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]oct-1-yn-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
PubChem CID25256876
Molecular FormulaC37H47N3O7S
Molecular Weight677.86 g/mol
Exact Mass677.31
IUPAC Namemethyl N-[(2S)-1-[[(3R,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]oct-1-yn-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
SMILESC#C[C@@H](CCC[C@@H](CO)N(CCC(C)C)S(=O)(=O)c1ccc(CO)cc1)NC(=O)[C@@H](NC(=O)OC)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H47N3O7S/c1-5-31(17-12-18-32(26-42)40(24-23-27(2)3)48(45,46)33-21-19-28(25-41)20-22-33)38-36(43)35(39-37(44)47-4)34(29-13-8-6-9-14-29)30-15-10-7-11-16-30/h1,6-11,13-16,19-22,27,31-32,34-35,41-42H,12,17-18,23-26H2,2-4H3,(H,38,43)(H,39,44)/t31-,32-,35-/m0/s1
InChIKeyLYEOUQXVZKWNAO-QVXXBSHFSA-N
XLogP4.42
TPSA145.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500677.86
LogP ≤ 54.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

(2S)-6-[(2,2-diphenylacetyl)amino]-2-[isobutyl(p-tolylsulfonyl)amino]hexanoic acid
CID 513407
(2S)-6-(benzyloxycarbonylamino)-2-[isobutyl(p-tolylsulfonyl)amino]hexanoic acid
CID 513409
methyl N-[(1S)-1-benzhydryl-2-[[5-[2-hydroxy-1-[[4-(hydroxymethyl)phenyl]sulfonyl-isopentyl-amino]ethyl]-2-thienyl]methylamino]-2-oxo-ethyl]carbamate
CID 86573721
methyl N-[(1S)-1-benzhydryl-2-[1-[5-[2-hydroxy-1-[[4-(hydroxymethyl)phenyl]sulfonyl-isopentyl-amino]ethyl]-2-thienyl]ethylamino]-2-oxo-ethyl]carbamate
CID 86573739
methyl N-[(1S)-1-benzhydryl-2-[1-[5-[2-hydroxy-1-[[4-(hydroxymethyl)phenyl]sulfonyl-isopentyl-amino]ethyl]-2-thienyl]propylamino]-2-oxo-ethyl]carbamate
CID 86573767
N-{(5S)-2,2-difluoro-6-hydroxy-5-[{[4-(hydroxymethyl)phenyl]sulfonyl}(pentyl)amino]hexyl}-Nalpha-(methoxycarbonyl)-beta-phenyl-L-phenylalaninamide
CID 86708067
methyl N-[(2R)-1-[[(5R)-5-[[4-(aminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 71461266
6-(Phenylmethoxycarbonylamino)-2-[(4-phenylphenyl)sulfonylamino]hexanoic acid
CID 168268912
benzyl N-[(2R,5R)-6-methyl-3-oxo-1-phenyl-5-[2-(4-sulfamoylphenyl)ethylcarbamoyl]octan-2-yl]carbamate
CID 168283993
2-[[(2S)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoyl]-(4-phenylphenyl)sulfonylamino]acetic acid
CID 66560535
[(5S)-6-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-carboxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-6-oxohexyl]-trimethylazanium
CID 90655626
N-[(1R,5S)-6-hydroxy-5-[{[4-(hydroxymethyl)phenyl]sulfonyl}(3-methylbutyl)amino]-1-(trifluoromethyl)hexyl]-Nalpha-(methoxycarbonyl)-beta-phenyl-L-phenylalaninamide
CID 59280375

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]oct-1-yn-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]oct-1-yn-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (CID 25256876) is methyl N-[(2S)-1-[[(3R,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]oct-1-yn-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]oct-1-yn-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]oct-1-yn-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is C#C[C@@H](CCC[C@@H](CO)N(CCC(C)C)S(=O)(=O)c1ccc(CO)cc1)NC(=O)[C@@H](NC(=O)OC)C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl N-[(2S)-1-[[(3R,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]oct-1-yn-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The InChIKey is LYEOUQXVZKWNAO-QVXXBSHFSA-N. The full InChI is InChI=1S/C37H47N3O7S/c1-5-31(17-12-18-32(26-42)40(24-23-27(2)3)48(45,46)33-21-19-28(25-41)20-22-33)38-36(43)35(39-37(44)47-4)34(29-13-8-6-9-14-29)30-15-10-7-11-16-30/h1,6-11,13-16,19-22,27,31-32,34-35,41-42H,12,17-18,23-26H2,2-4H3,(H,38,43)(H,39,44)/t31-,32-,35-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[[(3R,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]oct-1-yn-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]oct-1-yn-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate has a molecular weight of 677.86 g/mol, XLogP of 4.42, 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]oct-1-yn-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is sourced from PubChem (CID 25256876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).