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

C31H39N5O6S — CID 69278354

IUPACethyl 2-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-2-(1H-indol-3-yl)propanoyl]spiro[2H-indole-3,4'-piperidine]-1-yl]sulfonylacetate
SMILESCCOC(=O)CS(=O)(=O)N1CC2(CCN(C(=O)[C@](C)(NC(=O)C(C)(C)N)c3c[nH]c4ccccc34)CC2)c2ccccc21
InChIInChI=1S/C31H39N5O6S/c1-5-42-26(37)19-43(40,41)36-20-31(22-11-7-9-13-25(22)36)14-16-35(17-15-31)28(39)30(4,34-27(38)29(2,3)32)23-18-33-24-12-8-6-10-21(23)24/h6-13,18,33H,5,14-17,19-20,32H2,1-4H3,(H,34,38)/t30-/m1/s1
InChIKeyOXINNJNDQFVSRN-SSEXGKCCSA-N
MW609.75 g/mol
LogP2.51
Rot. Bonds8

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

ethyl 2-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-2-(1H-indol-3-yl)propanoyl]spiro[2H-indole-3,4'-piperidine]-1-yl]sulfonylacetate (PubChem CID 69278354) 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[2H-indole-3,4'-piperidine]-1-yl]sulfonylacetate.

Molecular Properties

Compound Nameethyl 2-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-2-(1H-indol-3-yl)propanoyl]spiro[2H-indole-3,4'-piperidine]-1-yl]sulfonylacetate
PubChem CID69278354
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[2H-indole-3,4'-piperidine]-1-yl]sulfonylacetate
SMILESCCOC(=O)CS(=O)(=O)N1CC2(CCN(C(=O)[C@](C)(NC(=O)C(C)(C)N)c3c[nH]c4ccccc34)CC2)c2ccccc21
InChIInChI=1S/C31H39N5O6S/c1-5-42-26(37)19-43(40,41)36-20-31(22-11-7-9-13-25(22)36)14-16-35(17-15-31)28(39)30(4,34-27(38)29(2,3)32)23-18-33-24-12-8-6-10-21(23)24/h6-13,18,33H,5,14-17,19-20,32H2,1-4H3,(H,34,38)/t30-/m1/s1
InChIKeyOXINNJNDQFVSRN-SSEXGKCCSA-N
XLogP2.51
TPSA154.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.75
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-2-(1H-indol-3-yl)propanoyl]spiro[2H-indole-3,4'-piperidine]-1-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[2H-indole-3,4'-piperidine]-1-yl]sulfonylacetate?
The IUPAC name of ethyl 2-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-2-(1H-indol-3-yl)propanoyl]spiro[2H-indole-3,4'-piperidine]-1-yl]sulfonylacetate (CID 69278354) is ethyl 2-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-2-(1H-indol-3-yl)propanoyl]spiro[2H-indole-3,4'-piperidine]-1-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[2H-indole-3,4'-piperidine]-1-yl]sulfonylacetate?
The canonical SMILES for ethyl 2-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-2-(1H-indol-3-yl)propanoyl]spiro[2H-indole-3,4'-piperidine]-1-yl]sulfonylacetate is CCOC(=O)CS(=O)(=O)N1CC2(CCN(C(=O)[C@](C)(NC(=O)C(C)(C)N)c3c[nH]c4ccccc34)CC2)c2ccccc21.
What is the InChIKey of ethyl 2-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-2-(1H-indol-3-yl)propanoyl]spiro[2H-indole-3,4'-piperidine]-1-yl]sulfonylacetate?
The InChIKey is OXINNJNDQFVSRN-SSEXGKCCSA-N. The full InChI is InChI=1S/C31H39N5O6S/c1-5-42-26(37)19-43(40,41)36-20-31(22-11-7-9-13-25(22)36)14-16-35(17-15-31)28(39)30(4,34-27(38)29(2,3)32)23-18-33-24-12-8-6-10-21(23)24/h6-13,18,33H,5,14-17,19-20,32H2,1-4H3,(H,34,38)/t30-/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[2H-indole-3,4'-piperidine]-1-yl]sulfonylacetate?
ethyl 2-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-2-(1H-indol-3-yl)propanoyl]spiro[2H-indole-3,4'-piperidine]-1-yl]sulfonylacetate has a molecular weight of 609.75 g/mol, XLogP of 2.51, 8 rotatable bonds, 3 hydrogen bond donors, and 7 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[2H-indole-3,4'-piperidine]-1-yl]sulfonylacetate is sourced from PubChem (CID 69278354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).