ethyl 2-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-2-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindole-3,4'-piperidine]-2-yl]sulfonylacetate

C31H39N5O6S — CID 20640103

IUPACethyl 2-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-2-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindole-3,4'-piperidine]-2-yl]sulfonylacetate
SMILESCCOC(=O)CS(=O)(=O)C1Nc2ccccc2C12CCN(C(=O)[C@](C)(NC(=O)C(C)(C)N)c1c[nH]c3ccccc13)CC2
InChIInChI=1S/C31H39N5O6S/c1-5-42-25(37)19-43(40,41)27-31(21-11-7-9-13-24(21)34-27)14-16-36(17-15-31)28(39)30(4,35-26(38)29(2,3)32)22-18-33-23-12-8-6-10-20(22)23/h6-13,18,27,33-34H,5,14-17,19,32H2,1-4H3,(H,35,38)/t27?,30-/m1/s1
InChIKeyNMFZUUQHBCFHSV-DINWUYGQSA-N
MW609.75 g/mol
LogP2.53
Rot. Bonds8

About ethyl 2-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-2-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindole-3,4'-piperidine]-2-yl]sulfonylacetate

ethyl 2-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-2-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindole-3,4'-piperidine]-2-yl]sulfonylacetate (PubChem CID 20640103) has the molecular formula C31H39N5O6S and a molecular weight of 609.75 g/mol. Its IUPAC name is ethyl 2-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-2-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindole-3,4'-piperidine]-2-yl]sulfonylacetate.

Molecular Properties

Compound Nameethyl 2-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-2-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindole-3,4'-piperidine]-2-yl]sulfonylacetate
PubChem CID20640103
Molecular FormulaC31H39N5O6S
Molecular Weight609.75 g/mol
Exact Mass609.26
IUPAC Nameethyl 2-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-2-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindole-3,4'-piperidine]-2-yl]sulfonylacetate
SMILESCCOC(=O)CS(=O)(=O)C1Nc2ccccc2C12CCN(C(=O)[C@](C)(NC(=O)C(C)(C)N)c1c[nH]c3ccccc13)CC2
InChIInChI=1S/C31H39N5O6S/c1-5-42-25(37)19-43(40,41)27-31(21-11-7-9-13-24(21)34-27)14-16-36(17-15-31)28(39)30(4,35-26(38)29(2,3)32)22-18-33-23-12-8-6-10-20(22)23/h6-13,18,27,33-34H,5,14-17,19,32H2,1-4H3,(H,35,38)/t27?,30-/m1/s1
InChIKeyNMFZUUQHBCFHSV-DINWUYGQSA-N
XLogP2.53
TPSA163.69 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.75
LogP ≤ 52.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-2-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindole-3,4'-piperidine]-2-yl]sulfonylacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-2-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindole-3,4'-piperidine]-2-yl]sulfonylacetate?
The IUPAC name of ethyl 2-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-2-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindole-3,4'-piperidine]-2-yl]sulfonylacetate (CID 20640103) is ethyl 2-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-2-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindole-3,4'-piperidine]-2-yl]sulfonylacetate.
What is the SMILES notation for ethyl 2-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-2-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindole-3,4'-piperidine]-2-yl]sulfonylacetate?
The canonical SMILES for ethyl 2-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-2-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindole-3,4'-piperidine]-2-yl]sulfonylacetate is CCOC(=O)CS(=O)(=O)C1Nc2ccccc2C12CCN(C(=O)[C@](C)(NC(=O)C(C)(C)N)c1c[nH]c3ccccc13)CC2.
What is the InChIKey of ethyl 2-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-2-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindole-3,4'-piperidine]-2-yl]sulfonylacetate?
The InChIKey is NMFZUUQHBCFHSV-DINWUYGQSA-N. The full InChI is InChI=1S/C31H39N5O6S/c1-5-42-25(37)19-43(40,41)27-31(21-11-7-9-13-24(21)34-27)14-16-36(17-15-31)28(39)30(4,35-26(38)29(2,3)32)22-18-33-23-12-8-6-10-20(22)23/h6-13,18,27,33-34H,5,14-17,19,32H2,1-4H3,(H,35,38)/t27?,30-/m1/s1.
What are the key properties of ethyl 2-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-2-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindole-3,4'-piperidine]-2-yl]sulfonylacetate?
ethyl 2-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-2-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindole-3,4'-piperidine]-2-yl]sulfonylacetate has a molecular weight of 609.75 g/mol, XLogP of 2.53, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-2-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindole-3,4'-piperidine]-2-yl]sulfonylacetate is sourced from PubChem (CID 20640103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).