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

C35H38F3N3O5S — CID 59792324

IUPACmethyl (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
SMILESC=C(CN1CCC[C@H]1C(=O)OC)c1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C35H38F3N3O5S/c1-23(22-41-18-8-15-32(41)34(43)46-2)25-16-17-29-26(19-25)11-6-14-30(29)39-33(42)21-31(24-9-4-3-5-10-24)40-47(44,45)28-13-7-12-27(20-28)35(36,37)38/h3-5,7,9-10,12-13,16-17,19-20,30-32,40H,1,6,8,11,14-15,18,21-22H2,2H3,(H,39,42)/t30-,31-,32+/m1/s1
InChIKeyYAMSQLWLGIIFRY-IWWXRALLSA-N
MW669.77 g/mol
LogP5.96
Rot. Bonds11

About 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

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 (PubChem CID 59792324) has the molecular formula C35H38F3N3O5S and a molecular weight of 669.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID59792324
Molecular FormulaC35H38F3N3O5S
Molecular Weight669.77 g/mol
Exact Mass669.25
IUPAC Namemethyl (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
SMILESC=C(CN1CCC[C@H]1C(=O)OC)c1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C35H38F3N3O5S/c1-23(22-41-18-8-15-32(41)34(43)46-2)25-16-17-29-26(19-25)11-6-14-30(29)39-33(42)21-31(24-9-4-3-5-10-24)40-47(44,45)28-13-7-12-27(20-28)35(36,37)38/h3-5,7,9-10,12-13,16-17,19-20,30-32,40H,1,6,8,11,14-15,18,21-22H2,2H3,(H,39,42)/t30-,31-,32+/m1/s1
InChIKeyYAMSQLWLGIIFRY-IWWXRALLSA-N
XLogP5.96
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.77
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

(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
(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
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
(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
(3R)-3-phenyl-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 11284846
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)-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
N-[6-[(cyclobutylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 68930782
(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 (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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(CN1CCC[C@H]1C(=O)OC)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 (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?
The InChIKey is YAMSQLWLGIIFRY-IWWXRALLSA-N. The full InChI is InChI=1S/C35H38F3N3O5S/c1-23(22-41-18-8-15-32(41)34(43)46-2)25-16-17-29-26(19-25)11-6-14-30(29)39-33(42)21-31(24-9-4-3-5-10-24)40-47(44,45)28-13-7-12-27(20-28)35(36,37)38/h3-5,7,9-10,12-13,16-17,19-20,30-32,40H,1,6,8,11,14-15,18,21-22H2,2H3,(H,39,42)/t30-,31-,32+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 669.77 g/mol, XLogP of 5.96, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59792324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).