benzyl 2-[[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-methylsulfonylamino]acetate

C38H45N5O6S — CID 22867413

IUPACbenzyl 2-[[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-methylsulfonylamino]acetate
SMILESCC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CC1)CC(N(CC(=O)OCc1ccccc1)S(C)(=O)=O)c1ccccc12
InChIInChI=1S/C38H45N5O6S/c1-37(2,39)36(46)41-32(21-27-23-40-31-16-10-8-13-28(27)31)35(45)42-19-17-38(18-20-42)22-33(29-14-7-9-15-30(29)38)43(50(3,47)48)24-34(44)49-25-26-11-5-4-6-12-26/h4-16,23,32-33,40H,17-22,24-25,39H2,1-3H3,(H,41,46)/t32-,33?/m1/s1
InChIKeyXXVBXNJESUMPHA-KWRHIPAJSA-N
MW699.87 g/mol
LogP3.94
Rot. Bonds11

About benzyl 2-[[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-methylsulfonylamino]acetate

benzyl 2-[[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-methylsulfonylamino]acetate (PubChem CID 22867413) has the molecular formula C38H45N5O6S and a molecular weight of 699.87 g/mol. Its IUPAC name is benzyl 2-[[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-methylsulfonylamino]acetate.

Molecular Properties

Compound Namebenzyl 2-[[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-methylsulfonylamino]acetate
PubChem CID22867413
Molecular FormulaC38H45N5O6S
Molecular Weight699.87 g/mol
Exact Mass699.31
IUPAC Namebenzyl 2-[[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-methylsulfonylamino]acetate
SMILESCC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CC1)CC(N(CC(=O)OCc1ccccc1)S(C)(=O)=O)c1ccccc12
InChIInChI=1S/C38H45N5O6S/c1-37(2,39)36(46)41-32(21-27-23-40-31-16-10-8-13-28(27)31)35(45)42-19-17-38(18-20-42)22-33(29-14-7-9-15-30(29)38)43(50(3,47)48)24-34(44)49-25-26-11-5-4-6-12-26/h4-16,23,32-33,40H,17-22,24-25,39H2,1-3H3,(H,41,46)/t32-,33?/m1/s1
InChIKeyXXVBXNJESUMPHA-KWRHIPAJSA-N
XLogP3.94
TPSA154.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500699.87
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze benzyl 2-[[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-methylsulfonylamino]acetate with MolForge

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Related Compounds

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
2-amino-N-[(2R)-1-[(1R)-1-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide;hydrochloride
CID 22867440
ethyl 2-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate
CID 54098178
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
ethyl 1'-[2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxylate
CID 70343590
ethyl (1S)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxylate;hydrochloride
CID 45260809
N-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]cyclohexanecarboxamide
CID 22867389
2-amino-2-methyl-N-[(2R)-1-[1-[methyl(methylsulfonyl)amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-1-oxo-3-phenylmethoxypropan-2-yl]propanamide;hydrochloride
CID 22867412
2-amino-N-[1-(4-benzylpiperidin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
CID 21222126
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
2-[(1S)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(5-fluoro-1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetic acid
CID 22867258

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-methylsulfonylamino]acetate?
The IUPAC name of benzyl 2-[[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-methylsulfonylamino]acetate (CID 22867413) is benzyl 2-[[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-methylsulfonylamino]acetate.
What is the SMILES notation for benzyl 2-[[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-methylsulfonylamino]acetate?
The canonical SMILES for benzyl 2-[[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-methylsulfonylamino]acetate is CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CC1)CC(N(CC(=O)OCc1ccccc1)S(C)(=O)=O)c1ccccc12.
What is the InChIKey of benzyl 2-[[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-methylsulfonylamino]acetate?
The InChIKey is XXVBXNJESUMPHA-KWRHIPAJSA-N. The full InChI is InChI=1S/C38H45N5O6S/c1-37(2,39)36(46)41-32(21-27-23-40-31-16-10-8-13-28(27)31)35(45)42-19-17-38(18-20-42)22-33(29-14-7-9-15-30(29)38)43(50(3,47)48)24-34(44)49-25-26-11-5-4-6-12-26/h4-16,23,32-33,40H,17-22,24-25,39H2,1-3H3,(H,41,46)/t32-,33?/m1/s1.
What are the key properties of benzyl 2-[[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-methylsulfonylamino]acetate?
benzyl 2-[[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-methylsulfonylamino]acetate has a molecular weight of 699.87 g/mol, XLogP of 3.94, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-methylsulfonylamino]acetate is sourced from PubChem (CID 22867413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).