methyl (2R)-2-methyl-1-[2-[(5R)-5-[[(3R)-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enyl]pyrrolidin-1-ium-1-carboxylate

C36H41F3N3O5S+ — CID 91130155

IUPACmethyl (2R)-2-methyl-1-[2-[(5R)-5-[[(3R)-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enyl]pyrrolidin-1-ium-1-carboxylate
SMILESC=C(C[N+]1(C(=O)OC)CCC[C@H]1C)c1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C36H40F3N3O5S/c1-24(23-42(35(44)47-3)19-9-10-25(42)2)27-17-18-31-28(20-27)13-7-16-32(31)40-34(43)22-33(26-11-5-4-6-12-26)41-48(45,46)30-15-8-14-29(21-30)36(37,38)39/h4-6,8,11-12,14-15,17-18,20-21,25,32-33,41H,1,7,9-10,13,16,19,22-23H2,2-3H3/p+1/t25-,32-,33-,42?/m1/s1
InChIKeySDVBIPXTLYRZIJ-MPFDFRCMSA-O
MW684.80 g/mol
LogP7.09
Rot. Bonds10

About methyl (2R)-2-methyl-1-[2-[(5R)-5-[[(3R)-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enyl]pyrrolidin-1-ium-1-carboxylate

methyl (2R)-2-methyl-1-[2-[(5R)-5-[[(3R)-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enyl]pyrrolidin-1-ium-1-carboxylate (PubChem CID 91130155) has the molecular formula C36H41F3N3O5S+ and a molecular weight of 684.80 g/mol. Its IUPAC name is methyl (2R)-2-methyl-1-[2-[(5R)-5-[[(3R)-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enyl]pyrrolidin-1-ium-1-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-2-methyl-1-[2-[(5R)-5-[[(3R)-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enyl]pyrrolidin-1-ium-1-carboxylate
PubChem CID91130155
Molecular FormulaC36H41F3N3O5S+
Molecular Weight684.80 g/mol
Exact Mass684.27
IUPAC Namemethyl (2R)-2-methyl-1-[2-[(5R)-5-[[(3R)-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enyl]pyrrolidin-1-ium-1-carboxylate
SMILESC=C(C[N+]1(C(=O)OC)CCC[C@H]1C)c1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C36H40F3N3O5S/c1-24(23-42(35(44)47-3)19-9-10-25(42)2)27-17-18-31-28(20-27)13-7-16-32(31)40-34(43)22-33(26-11-5-4-6-12-26)41-48(45,46)30-15-8-14-29(21-30)36(37,38)39/h4-6,8,11-12,14-15,17-18,20-21,25,32-33,41H,1,7,9-10,13,16,19,22-23H2,2-3H3/p+1/t25-,32-,33-,42?/m1/s1
InChIKeySDVBIPXTLYRZIJ-MPFDFRCMSA-O
XLogP7.09
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.80
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze methyl (2R)-2-methyl-1-[2-[(5R)-5-[[(3R)-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enyl]pyrrolidin-1-ium-1-carboxylate with MolForge

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Related Compounds

(3R)-N-[(1R)-6-[3-(2,2-dimethylpropylamino)prop-1-en-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 59792147
(3R)-3-phenyl-N-[(1R)-6-(3-piperidin-1-ylprop-1-en-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 11331054
methyl (2S)-1-[2-[(5R)-5-[[(3R)-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enyl]pyrrolidine-2-carboxylate
CID 59792324
(3R)-N-[(1R)-6-[(cyclopropylmethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 59792193
(3R)-N-[6-(3-aminopropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 59792168
(3R)-3-phenyl-N-[(1R)-6-(1-pyrrolidin-1-ylpropan-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 59792105
N-[6-[(cyclobutylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 68930782
N-[6-(2,5-dihydropyrrol-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 68932209
(3R)-3-phenyl-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 11284846
(3S)-N-[(1R)-6-acetyl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide
CID 154098652
4-fluoro-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide
CID 69349407
3-(4-fluorophenyl)-N-[6-[(2-methylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 11444842

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-methyl-1-[2-[(5R)-5-[[(3R)-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enyl]pyrrolidin-1-ium-1-carboxylate?
The IUPAC name of methyl (2R)-2-methyl-1-[2-[(5R)-5-[[(3R)-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enyl]pyrrolidin-1-ium-1-carboxylate (CID 91130155) is methyl (2R)-2-methyl-1-[2-[(5R)-5-[[(3R)-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enyl]pyrrolidin-1-ium-1-carboxylate.
What is the SMILES notation for methyl (2R)-2-methyl-1-[2-[(5R)-5-[[(3R)-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enyl]pyrrolidin-1-ium-1-carboxylate?
The canonical SMILES for methyl (2R)-2-methyl-1-[2-[(5R)-5-[[(3R)-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enyl]pyrrolidin-1-ium-1-carboxylate is C=C(C[N+]1(C(=O)OC)CCC[C@H]1C)c1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccccc1.
What is the InChIKey of methyl (2R)-2-methyl-1-[2-[(5R)-5-[[(3R)-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enyl]pyrrolidin-1-ium-1-carboxylate?
The InChIKey is SDVBIPXTLYRZIJ-MPFDFRCMSA-O. The full InChI is InChI=1S/C36H40F3N3O5S/c1-24(23-42(35(44)47-3)19-9-10-25(42)2)27-17-18-31-28(20-27)13-7-16-32(31)40-34(43)22-33(26-11-5-4-6-12-26)41-48(45,46)30-15-8-14-29(21-30)36(37,38)39/h4-6,8,11-12,14-15,17-18,20-21,25,32-33,41H,1,7,9-10,13,16,19,22-23H2,2-3H3/p+1/t25-,32-,33-,42?/m1/s1.
What are the key properties of methyl (2R)-2-methyl-1-[2-[(5R)-5-[[(3R)-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enyl]pyrrolidin-1-ium-1-carboxylate?
methyl (2R)-2-methyl-1-[2-[(5R)-5-[[(3R)-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enyl]pyrrolidin-1-ium-1-carboxylate has a molecular weight of 684.80 g/mol, XLogP of 7.09, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-methyl-1-[2-[(5R)-5-[[(3R)-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enyl]pyrrolidin-1-ium-1-carboxylate is sourced from PubChem (CID 91130155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).