ethyl 2-[[5-[2,5-bis(trifluoromethyl)phenyl]-2-methyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-3-carbonyl]amino]-2-ethyl-5-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylsulfanyl]pentanoate

C39H55F6N3O8S — CID 177222993

IUPACethyl 2-[[5-[2,5-bis(trifluoromethyl)phenyl]-2-methyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-3-carbonyl]amino]-2-ethyl-5-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylsulfanyl]pentanoate
SMILESCCOC(=O)C(CC)(CCCSCCOCCOCCNC(=O)OC(C)(C)C)NC(=O)c1cc(-c2cc(C(F)(F)F)ccc2C(F)(F)F)n(C[C@H]2CCCO2)c1C
InChIInChI=1S/C39H55F6N3O8S/c1-7-37(34(50)54-8-2,14-10-21-57-22-20-53-19-18-52-17-15-46-35(51)56-36(4,5)6)47-33(49)29-24-32(48(26(29)3)25-28-11-9-16-55-28)30-23-27(38(40,41)42)12-13-31(30)39(43,44)45/h12-13,23-24,28H,7-11,14-22,25H2,1-6H3,(H,46,51)(H,47,49)/t28-,37?/m1/s1
InChIKeyRVTORQVYVQTUKI-SMQAERNASA-N
MW839.94 g/mol
LogP8.19
Rot. Bonds21

About ethyl 2-[[5-[2,5-bis(trifluoromethyl)phenyl]-2-methyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-3-carbonyl]amino]-2-ethyl-5-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylsulfanyl]pentanoate

ethyl 2-[[5-[2,5-bis(trifluoromethyl)phenyl]-2-methyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-3-carbonyl]amino]-2-ethyl-5-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylsulfanyl]pentanoate (PubChem CID 177222993) has the molecular formula C39H55F6N3O8S and a molecular weight of 839.94 g/mol. Its IUPAC name is ethyl 2-[[5-[2,5-bis(trifluoromethyl)phenyl]-2-methyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-3-carbonyl]amino]-2-ethyl-5-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylsulfanyl]pentanoate.

Molecular Properties

Compound Nameethyl 2-[[5-[2,5-bis(trifluoromethyl)phenyl]-2-methyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-3-carbonyl]amino]-2-ethyl-5-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylsulfanyl]pentanoate
PubChem CID177222993
Molecular FormulaC39H55F6N3O8S
Molecular Weight839.94 g/mol
Exact Mass839.36
IUPAC Nameethyl 2-[[5-[2,5-bis(trifluoromethyl)phenyl]-2-methyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-3-carbonyl]amino]-2-ethyl-5-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylsulfanyl]pentanoate
SMILESCCOC(=O)C(CC)(CCCSCCOCCOCCNC(=O)OC(C)(C)C)NC(=O)c1cc(-c2cc(C(F)(F)F)ccc2C(F)(F)F)n(C[C@H]2CCCO2)c1C
InChIInChI=1S/C39H55F6N3O8S/c1-7-37(34(50)54-8-2,14-10-21-57-22-20-53-19-18-52-17-15-46-35(51)56-36(4,5)6)47-33(49)29-24-32(48(26(29)3)25-28-11-9-16-55-28)30-23-27(38(40,41)42)12-13-31(30)39(43,44)45/h12-13,23-24,28H,7-11,14-22,25H2,1-6H3,(H,46,51)(H,47,49)/t28-,37?/m1/s1
InChIKeyRVTORQVYVQTUKI-SMQAERNASA-N
XLogP8.19
TPSA126.35 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.94
LogP ≤ 58.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 2-[[5-[2,5-bis(trifluoromethyl)phenyl]-2-methyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-3-carbonyl]amino]-2-ethyl-5-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylsulfanyl]pentanoate with MolForge

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Related Compounds

5-[2,5-bis(trifluoromethyl)phenyl]-N-(2-hydroxy-3-morpholin-4-ylpropyl)-2-methyl-1-(oxolan-2-ylmethyl)pyrrole-3-carboxamide
CID 73000370
5-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-3-carboxylic acid
CID 69020012
5-[2-fluoro-5-(trifluoromethyl)phenyl]-N-[(1R,2R)-2-hydroxycyclohexyl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrole-3-carboxamide
CID 11669950
[(2S)-2-[[5-[2,5-bis(trifluoromethyl)phenyl]-3-(cyclohexylcarbamoyl)-2-methylpyrrol-1-yl]methyl]pyrrolidin-1-yl] tert-butyl carbonate
CID 87659988
N-cyclohexyl-5-[2-fluoro-5-(trifluoromethyl)phenyl]-1-[(4-hydroxycyclohexyl)methyl]-2-methylpyrrole-3-carboxamide
CID 58999142
[5-[2,5-bis(trifluoromethyl)phenyl]-1-(1,4-dioxan-2-ylmethyl)-2-methylpyrrol-3-yl] N-(2-hydroxy-2-phenylpropyl)carbamate
CID 87659419
ethyl 4-[4-(butylcarbamoyl)-5-methyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-1,3-thiazole-2-carboxylate
CID 5010949
[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 4302289
N-cyclohexyl-5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-1-[2-(oxan-4-yl)ethyl]pyrrole-3-carboxamide
CID 11670194
N-(2-hydroxycyclohexyl)-2-methyl-1-[[(2R)-oxolan-2-yl]methyl]-5-[2-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide
CID 11612423
N-cyclohexyl-1-(cyclopropylmethyl)-5-[2-fluoro-3-(trifluoromethyl)phenyl]-2-methylpyrrole-3-carboxamide
CID 58998959
tert-butyl N-[2-[3-(oxolan-2-ylmethoxy)propylamino]ethyl]carbamate
CID 115606970

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[2,5-bis(trifluoromethyl)phenyl]-2-methyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-3-carbonyl]amino]-2-ethyl-5-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylsulfanyl]pentanoate?
The IUPAC name of ethyl 2-[[5-[2,5-bis(trifluoromethyl)phenyl]-2-methyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-3-carbonyl]amino]-2-ethyl-5-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylsulfanyl]pentanoate (CID 177222993) is ethyl 2-[[5-[2,5-bis(trifluoromethyl)phenyl]-2-methyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-3-carbonyl]amino]-2-ethyl-5-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylsulfanyl]pentanoate.
What is the SMILES notation for ethyl 2-[[5-[2,5-bis(trifluoromethyl)phenyl]-2-methyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-3-carbonyl]amino]-2-ethyl-5-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylsulfanyl]pentanoate?
The canonical SMILES for ethyl 2-[[5-[2,5-bis(trifluoromethyl)phenyl]-2-methyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-3-carbonyl]amino]-2-ethyl-5-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylsulfanyl]pentanoate is CCOC(=O)C(CC)(CCCSCCOCCOCCNC(=O)OC(C)(C)C)NC(=O)c1cc(-c2cc(C(F)(F)F)ccc2C(F)(F)F)n(C[C@H]2CCCO2)c1C.
What is the InChIKey of ethyl 2-[[5-[2,5-bis(trifluoromethyl)phenyl]-2-methyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-3-carbonyl]amino]-2-ethyl-5-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylsulfanyl]pentanoate?
The InChIKey is RVTORQVYVQTUKI-SMQAERNASA-N. The full InChI is InChI=1S/C39H55F6N3O8S/c1-7-37(34(50)54-8-2,14-10-21-57-22-20-53-19-18-52-17-15-46-35(51)56-36(4,5)6)47-33(49)29-24-32(48(26(29)3)25-28-11-9-16-55-28)30-23-27(38(40,41)42)12-13-31(30)39(43,44)45/h12-13,23-24,28H,7-11,14-22,25H2,1-6H3,(H,46,51)(H,47,49)/t28-,37?/m1/s1.
What are the key properties of ethyl 2-[[5-[2,5-bis(trifluoromethyl)phenyl]-2-methyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-3-carbonyl]amino]-2-ethyl-5-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylsulfanyl]pentanoate?
ethyl 2-[[5-[2,5-bis(trifluoromethyl)phenyl]-2-methyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-3-carbonyl]amino]-2-ethyl-5-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylsulfanyl]pentanoate has a molecular weight of 839.94 g/mol, XLogP of 8.19, 21 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[2,5-bis(trifluoromethyl)phenyl]-2-methyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-3-carbonyl]amino]-2-ethyl-5-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylsulfanyl]pentanoate is sourced from PubChem (CID 177222993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).