2-[[2-[(3S,6R)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-6-methyl-2-oxoazepan-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoyl]-methylamino]acetic acid

C36H38F3N3O6 — CID 174208774

IUPAC2-[[2-[(3S,6R)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-6-methyl-2-oxoazepan-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoyl]-methylamino]acetic acid
SMILESC[C@@H]1CC[C@H](N(C)C(=O)OCC2c3ccccc3-c3ccccc32)C(=O)N(C(Cc2ccc(C(F)(F)F)cc2)C(=O)N(C)CC(=O)O)C1
InChIInChI=1S/C36H38F3N3O6/c1-22-12-17-30(41(3)35(47)48-21-29-27-10-6-4-8-25(27)26-9-5-7-11-28(26)29)34(46)42(19-22)31(33(45)40(2)20-32(43)44)18-23-13-15-24(16-14-23)36(37,38)39/h4-11,13-16,22,29-31H,12,17-21H2,1-3H3,(H,43,44)/t22-,30+,31?/m1/s1
InChIKeySWIGPAZZDUIZCX-JEHQYZCXSA-N
MW665.71 g/mol
LogP5.67
Rot. Bonds9

About 2-[[2-[(3S,6R)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-6-methyl-2-oxoazepan-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoyl]-methylamino]acetic acid

2-[[2-[(3S,6R)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-6-methyl-2-oxoazepan-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoyl]-methylamino]acetic acid (PubChem CID 174208774) has the molecular formula C36H38F3N3O6 and a molecular weight of 665.71 g/mol. Its IUPAC name is 2-[[2-[(3S,6R)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-6-methyl-2-oxoazepan-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-[(3S,6R)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-6-methyl-2-oxoazepan-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoyl]-methylamino]acetic acid
PubChem CID174208774
Molecular FormulaC36H38F3N3O6
Molecular Weight665.71 g/mol
Exact Mass665.27
IUPAC Name2-[[2-[(3S,6R)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-6-methyl-2-oxoazepan-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoyl]-methylamino]acetic acid
SMILESC[C@@H]1CC[C@H](N(C)C(=O)OCC2c3ccccc3-c3ccccc32)C(=O)N(C(Cc2ccc(C(F)(F)F)cc2)C(=O)N(C)CC(=O)O)C1
InChIInChI=1S/C36H38F3N3O6/c1-22-12-17-30(41(3)35(47)48-21-29-27-10-6-4-8-25(27)26-9-5-7-11-28(26)29)34(46)42(19-22)31(33(45)40(2)20-32(43)44)18-23-13-15-24(16-14-23)36(37,38)39/h4-11,13-16,22,29-31H,12,17-21H2,1-3H3,(H,43,44)/t22-,30+,31?/m1/s1
InChIKeySWIGPAZZDUIZCX-JEHQYZCXSA-N
XLogP5.67
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.71
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[2-[(3S,6R)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-6-methyl-2-oxoazepan-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoyl]-methylamino]acetic acid with MolForge

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Related Compounds

CID 174022217
CID 174022217
2-[[(2S)-2-[(7S)-7-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]-3-(4-methylphenyl)propanoyl]-methylamino]acetic acid
CID 174233519
2-[[(2S)-2-[(4E,7S)-7-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-fluoro-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]-3-(4-methylphenyl)propanoyl]-methylamino]acetic acid
CID 171562132
2-[[(2S)-2-[(4E,7S)-7-[[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]amino]-5-fluoro-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoyl]-methylamino]acetic acid
CID 176908999
2-[[3-(4,4-difluorocyclohexyl)-2-[(4Z,7S)-7-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]propanoyl]-methylamino]acetic acid
CID 174204501
benzyl (3S)-3-[(3Z,7S)-7-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-8-oxo-2,5,6,7-tetrahydroazocin-1-yl]-4-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate
CID 176636935
2-[[(2S)-2-[(4Z,7S)-7-[[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]amino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]-3-(4-iodophenyl)propanoyl]-methylamino]acetic acid
CID 176909000
2-[[(2S)-2-[(6S)-3,4-dimethyl-6-(methylamino)-7-oxo-5,6-dihydro-2H-azepin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoyl]-methylamino]acetic acid
CID 171576096
(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[4-(trifluoromethyl)phenyl]butanoic acid
CID 7009821
(1,3-dioxoisoindol-2-yl) (3S)-3-[(4Z,7S)-7-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]-4-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate
CID 167170281
2-[[(2R,5S)-2-benzyl-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-6-phenylhexanoyl]-methylamino]acetic acid
CID 164985224
2-[9H-fluoren-9-ylmethoxycarbonyl(1-hydroxyethyl)amino]acetic acid
CID 22364292

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3S,6R)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-6-methyl-2-oxoazepan-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoyl]-methylamino]acetic acid?
The IUPAC name of 2-[[2-[(3S,6R)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-6-methyl-2-oxoazepan-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoyl]-methylamino]acetic acid (CID 174208774) is 2-[[2-[(3S,6R)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-6-methyl-2-oxoazepan-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[2-[(3S,6R)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-6-methyl-2-oxoazepan-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[2-[(3S,6R)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-6-methyl-2-oxoazepan-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoyl]-methylamino]acetic acid is C[C@@H]1CC[C@H](N(C)C(=O)OCC2c3ccccc3-c3ccccc32)C(=O)N(C(Cc2ccc(C(F)(F)F)cc2)C(=O)N(C)CC(=O)O)C1.
What is the InChIKey of 2-[[2-[(3S,6R)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-6-methyl-2-oxoazepan-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoyl]-methylamino]acetic acid?
The InChIKey is SWIGPAZZDUIZCX-JEHQYZCXSA-N. The full InChI is InChI=1S/C36H38F3N3O6/c1-22-12-17-30(41(3)35(47)48-21-29-27-10-6-4-8-25(27)26-9-5-7-11-28(26)29)34(46)42(19-22)31(33(45)40(2)20-32(43)44)18-23-13-15-24(16-14-23)36(37,38)39/h4-11,13-16,22,29-31H,12,17-21H2,1-3H3,(H,43,44)/t22-,30+,31?/m1/s1.
What are the key properties of 2-[[2-[(3S,6R)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-6-methyl-2-oxoazepan-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoyl]-methylamino]acetic acid?
2-[[2-[(3S,6R)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-6-methyl-2-oxoazepan-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoyl]-methylamino]acetic acid has a molecular weight of 665.71 g/mol, XLogP of 5.67, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3S,6R)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-6-methyl-2-oxoazepan-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoyl]-methylamino]acetic acid is sourced from PubChem (CID 174208774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).