methyl 2-[1'-[(2R)-3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]spiro[1,2-dihydroindole-3,4'-piperidine]-2'-yl]sulfonyl-2-methylpropanoate

C37H49N5O8S — CID 70130940

IUPACmethyl 2-[1'-[(2R)-3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]spiro[1,2-dihydroindole-3,4'-piperidine]-2'-yl]sulfonyl-2-methylpropanoate
SMILESCOC(=O)C(C)(C)S(=O)(=O)C1CC2(CCN1C(=O)[C@@H](Cc1c[nH]c3ccccc13)NC(=O)C(C)(C)NC(=O)OC(C)(C)C)CNc1ccccc12
InChIInChI=1S/C37H49N5O8S/c1-34(2,3)50-33(46)41-35(4,5)31(44)40-28(19-23-21-38-26-15-11-9-13-24(23)26)30(43)42-18-17-37(22-39-27-16-12-10-14-25(27)37)20-29(42)51(47,48)36(6,7)32(45)49-8/h9-16,21,28-29,38-39H,17-20,22H2,1-8H3,(H,40,44)(H,41,46)/t28-,29?,37?/m1/s1
InChIKeyQEGSGDKMPARONV-MUEUPCAFSA-N
MW723.89 g/mol
LogP4.18
Rot. Bonds9

About methyl 2-[1'-[(2R)-3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]spiro[1,2-dihydroindole-3,4'-piperidine]-2'-yl]sulfonyl-2-methylpropanoate

methyl 2-[1'-[(2R)-3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]spiro[1,2-dihydroindole-3,4'-piperidine]-2'-yl]sulfonyl-2-methylpropanoate (PubChem CID 70130940) has the molecular formula C37H49N5O8S and a molecular weight of 723.89 g/mol. Its IUPAC name is methyl 2-[1'-[(2R)-3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]spiro[1,2-dihydroindole-3,4'-piperidine]-2'-yl]sulfonyl-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[1'-[(2R)-3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]spiro[1,2-dihydroindole-3,4'-piperidine]-2'-yl]sulfonyl-2-methylpropanoate
PubChem CID70130940
Molecular FormulaC37H49N5O8S
Molecular Weight723.89 g/mol
Exact Mass723.33
IUPAC Namemethyl 2-[1'-[(2R)-3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]spiro[1,2-dihydroindole-3,4'-piperidine]-2'-yl]sulfonyl-2-methylpropanoate
SMILESCOC(=O)C(C)(C)S(=O)(=O)C1CC2(CCN1C(=O)[C@@H](Cc1c[nH]c3ccccc13)NC(=O)C(C)(C)NC(=O)OC(C)(C)C)CNc1ccccc12
InChIInChI=1S/C37H49N5O8S/c1-34(2,3)50-33(46)41-35(4,5)31(44)40-28(19-23-21-38-26-15-11-9-13-24(23)26)30(43)42-18-17-37(22-39-27-16-12-10-14-25(27)37)20-29(42)51(47,48)36(6,7)32(45)49-8/h9-16,21,28-29,38-39H,17-20,22H2,1-8H3,(H,40,44)(H,41,46)/t28-,29?,37?/m1/s1
InChIKeyQEGSGDKMPARONV-MUEUPCAFSA-N
XLogP4.18
TPSA176.00 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500723.89
LogP ≤ 54.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl 2-[1'-[(2R)-3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]spiro[1,2-dihydroindole-3,4'-piperidine]-2'-yl]sulfonyl-2-methylpropanoate with MolForge

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Related Compounds

2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-(2'-methylsulfonylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-oxopropan-2-yl]-2-methylpropanamide;hydrochloride
CID 142633619
2-amino-N-[3-(1H-indol-3-yl)-1-oxo-1-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylpropan-2-yl]-2-methylpropanamide;dihydrochloride
CID 19030525
2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylpropan-2-yl]-2-methylpropanamide;dihydrochloride
CID 22875158
bis(2-methylpropyl)azanide;(2R)-1-[(2R)-3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 131723563
tert-butyl N-[1-[[3-(1H-indol-3-yl)-1-oxo-1-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)propan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 19030466
tert-butyl N-[1-[[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-5,6,7,7a-tetrahydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 70144619
methyl 2-[[(1R)-1'-[2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]sulfamoyl]acetate;hydrochloride
CID 70343072
2-amino-N-[1-[(1R)-1-(benzenesulfonamido)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
CID 70343343
tert-butyl N-[1-[[(2R)-1-[(3R)-3-benzyl-3-[dimethylamino(methyl)carbamoyl]piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 59070251
tert-butyl N-[1-[[(2R)-1-[[(1S)-1-formamido-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 10886330
methyl (3S)-2-[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 174555677
tert-butyl N-[1-[[(2R)-1-[[(1S)-1-(ethoxycarbonylamino)-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 10963158

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1'-[(2R)-3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]spiro[1,2-dihydroindole-3,4'-piperidine]-2'-yl]sulfonyl-2-methylpropanoate?
The IUPAC name of methyl 2-[1'-[(2R)-3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]spiro[1,2-dihydroindole-3,4'-piperidine]-2'-yl]sulfonyl-2-methylpropanoate (CID 70130940) is methyl 2-[1'-[(2R)-3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]spiro[1,2-dihydroindole-3,4'-piperidine]-2'-yl]sulfonyl-2-methylpropanoate.
What is the SMILES notation for methyl 2-[1'-[(2R)-3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]spiro[1,2-dihydroindole-3,4'-piperidine]-2'-yl]sulfonyl-2-methylpropanoate?
The canonical SMILES for methyl 2-[1'-[(2R)-3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]spiro[1,2-dihydroindole-3,4'-piperidine]-2'-yl]sulfonyl-2-methylpropanoate is COC(=O)C(C)(C)S(=O)(=O)C1CC2(CCN1C(=O)[C@@H](Cc1c[nH]c3ccccc13)NC(=O)C(C)(C)NC(=O)OC(C)(C)C)CNc1ccccc12.
What is the InChIKey of methyl 2-[1'-[(2R)-3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]spiro[1,2-dihydroindole-3,4'-piperidine]-2'-yl]sulfonyl-2-methylpropanoate?
The InChIKey is QEGSGDKMPARONV-MUEUPCAFSA-N. The full InChI is InChI=1S/C37H49N5O8S/c1-34(2,3)50-33(46)41-35(4,5)31(44)40-28(19-23-21-38-26-15-11-9-13-24(23)26)30(43)42-18-17-37(22-39-27-16-12-10-14-25(27)37)20-29(42)51(47,48)36(6,7)32(45)49-8/h9-16,21,28-29,38-39H,17-20,22H2,1-8H3,(H,40,44)(H,41,46)/t28-,29?,37?/m1/s1.
What are the key properties of methyl 2-[1'-[(2R)-3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]spiro[1,2-dihydroindole-3,4'-piperidine]-2'-yl]sulfonyl-2-methylpropanoate?
methyl 2-[1'-[(2R)-3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]spiro[1,2-dihydroindole-3,4'-piperidine]-2'-yl]sulfonyl-2-methylpropanoate has a molecular weight of 723.89 g/mol, XLogP of 4.18, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1'-[(2R)-3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]spiro[1,2-dihydroindole-3,4'-piperidine]-2'-yl]sulfonyl-2-methylpropanoate is sourced from PubChem (CID 70130940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).