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

C31H40ClN5O6S — CID 70343072

About 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

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 (PubChem CID 70343072) has the molecular formula C31H40ClN5O6S and a molecular weight of 646.21 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 70343072
• Molecular Formula: C31H40ClN5O6S
• Molecular Weight: 646.21 g/mol
• Exact Mass: 645.24
• IUPAC Name: 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
• SMILES: COC(=O)CS(=O)(=O)N[C@@H]1CC2(CCN(C(=O)C(Cc3c[nH]c4ccccc34)NC(=O)C(C)(C)N)CC2)c2ccccc21.Cl
• InChI: InChI=1S/C31H39N5O6S.ClH/c1-30(2,32)29(39)34-25(16-20-18-33-24-11-7-5-8-21(20)24)28(38)36-14-12-31(13-15-36)17-26(22-9-4-6-10-23(22)31)35-43(40,41)19-27(37)42-3;/h4-11,18,25-26,33,35H,12-17,19,32H2,1-3H3,(H,34,39);1H/t25?,26-;/m1./s1
• InChIKey: WIIBZCROYVCRSF-MRHGMTJJSA-N
• XLogP: 2.45
• TPSA: 163.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.21
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COC(=O)CS(=O)(=O)N[C@@H]1CC2(CCN(C(=O)C(Cc3c[nH]c4ccccc34)NC(=O)C(C)(C)N)CC2)c2ccccc21.Cl.

What is the InChIKey of 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?

The InChIKey is WIIBZCROYVCRSF-MRHGMTJJSA-N. The full InChI is InChI=1S/C31H39N5O6S.ClH/c1-30(2,32)29(39)34-25(16-20-18-33-24-11-7-5-8-21(20)24)28(38)36-14-12-31(13-15-36)17-26(22-9-4-6-10-23(22)31)35-43(40,41)19-27(37)42-3;/h4-11,18,25-26,33,35H,12-17,19,32H2,1-3H3,(H,34,39);1H/t25?,26-;/m1./s1.

What are the key properties of 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?

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 has a molecular weight of 646.21 g/mol, XLogP of 2.45, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 70343072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).