methyl N-[(2S)-1-[1-[5-[2-hydroxy-1-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]ethyl]thiophen-2-yl]propylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

C38H47N3O7S2 — CID 86573767

IUPACmethyl N-[(2S)-1-[1-[5-[2-hydroxy-1-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]ethyl]thiophen-2-yl]propylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
SMILESCCC(NC(=O)[C@@H](NC(=O)OC)C(c1ccccc1)c1ccccc1)c1ccc(C(CO)N(CCC(C)C)S(=O)(=O)c2ccc(CO)cc2)s1
InChIInChI=1S/C38H47N3O7S2/c1-5-31(39-37(44)36(40-38(45)48-4)35(28-12-8-6-9-13-28)29-14-10-7-11-15-29)33-20-21-34(49-33)32(25-43)41(23-22-26(2)3)50(46,47)30-18-16-27(24-42)17-19-30/h6-21,26,31-32,35-36,42-43H,5,22-25H2,1-4H3,(H,39,44)(H,40,45)/t31?,32?,36-/m0/s1
InChIKeyBBQSVGWOQDUYNW-RTRHYIFRSA-N
MW721.94 g/mol
LogP6.13
Rot. Bonds17

About methyl N-[(2S)-1-[1-[5-[2-hydroxy-1-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]ethyl]thiophen-2-yl]propylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

methyl N-[(2S)-1-[1-[5-[2-hydroxy-1-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]ethyl]thiophen-2-yl]propylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (PubChem CID 86573767) has the molecular formula C38H47N3O7S2 and a molecular weight of 721.94 g/mol. Its IUPAC name is methyl N-[(2S)-1-[1-[5-[2-hydroxy-1-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]ethyl]thiophen-2-yl]propylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[1-[5-[2-hydroxy-1-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]ethyl]thiophen-2-yl]propylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
PubChem CID86573767
Molecular FormulaC38H47N3O7S2
Molecular Weight721.94 g/mol
Exact Mass721.29
IUPAC Namemethyl N-[(2S)-1-[1-[5-[2-hydroxy-1-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]ethyl]thiophen-2-yl]propylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
SMILESCCC(NC(=O)[C@@H](NC(=O)OC)C(c1ccccc1)c1ccccc1)c1ccc(C(CO)N(CCC(C)C)S(=O)(=O)c2ccc(CO)cc2)s1
InChIInChI=1S/C38H47N3O7S2/c1-5-31(39-37(44)36(40-38(45)48-4)35(28-12-8-6-9-13-28)29-14-10-7-11-15-29)33-20-21-34(49-33)32(25-43)41(23-22-26(2)3)50(46,47)30-18-16-27(24-42)17-19-30/h6-21,26,31-32,35-36,42-43H,5,22-25H2,1-4H3,(H,39,44)(H,40,45)/t31?,32?,36-/m0/s1
InChIKeyBBQSVGWOQDUYNW-RTRHYIFRSA-N
XLogP6.13
TPSA145.27 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.94
LogP ≤ 56.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl N-[(2S)-1-[1-[5-[2-hydroxy-1-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]ethyl]thiophen-2-yl]propylamino]-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-[1-[5-[2-hydroxy-1-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]ethyl]thiophen-2-yl]propylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[1-[5-[2-hydroxy-1-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]ethyl]thiophen-2-yl]propylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (CID 86573767) is methyl N-[(2S)-1-[1-[5-[2-hydroxy-1-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]ethyl]thiophen-2-yl]propylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[1-[5-[2-hydroxy-1-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]ethyl]thiophen-2-yl]propylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[1-[5-[2-hydroxy-1-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]ethyl]thiophen-2-yl]propylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is CCC(NC(=O)[C@@H](NC(=O)OC)C(c1ccccc1)c1ccccc1)c1ccc(C(CO)N(CCC(C)C)S(=O)(=O)c2ccc(CO)cc2)s1.
What is the InChIKey of methyl N-[(2S)-1-[1-[5-[2-hydroxy-1-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]ethyl]thiophen-2-yl]propylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The InChIKey is BBQSVGWOQDUYNW-RTRHYIFRSA-N. The full InChI is InChI=1S/C38H47N3O7S2/c1-5-31(39-37(44)36(40-38(45)48-4)35(28-12-8-6-9-13-28)29-14-10-7-11-15-29)33-20-21-34(49-33)32(25-43)41(23-22-26(2)3)50(46,47)30-18-16-27(24-42)17-19-30/h6-21,26,31-32,35-36,42-43H,5,22-25H2,1-4H3,(H,39,44)(H,40,45)/t31?,32?,36-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[1-[5-[2-hydroxy-1-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]ethyl]thiophen-2-yl]propylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
methyl N-[(2S)-1-[1-[5-[2-hydroxy-1-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]ethyl]thiophen-2-yl]propylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate has a molecular weight of 721.94 g/mol, XLogP of 6.13, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[1-[5-[2-hydroxy-1-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]ethyl]thiophen-2-yl]propylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is sourced from PubChem (CID 86573767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).