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

C36H35F4N3O6 — CID 176908999

IUPAC2-[[(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
SMILESCN(CC(=O)O)C(=O)[C@H](Cc1ccc(C(F)(F)F)cc1)N1CC/C=C(/F)C[C@H](NCC(=O)OCC2c3ccccc3-c3ccccc32)C1=O
InChIInChI=1S/C36H35F4N3O6/c1-42(20-32(44)45)35(48)31(17-22-12-14-23(15-13-22)36(38,39)40)43-16-6-7-24(37)18-30(34(43)47)41-19-33(46)49-21-29-27-10-4-2-8-25(27)26-9-3-5-11-28(26)29/h2-5,7-15,29-31,41H,6,16-21H2,1H3,(H,44,45)/b24-7+/t30-,31-/m0/s1
InChIKeyIECSHPZZXGXOSZ-IXLVJHHHSA-N
MW681.68 g/mol
LogP4.95
Rot. Bonds11

About 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

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 (PubChem CID 176908999) has the molecular formula C36H35F4N3O6 and a molecular weight of 681.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID176908999
Molecular FormulaC36H35F4N3O6
Molecular Weight681.68 g/mol
Exact Mass681.25
IUPAC Name2-[[(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
SMILESCN(CC(=O)O)C(=O)[C@H](Cc1ccc(C(F)(F)F)cc1)N1CC/C=C(/F)C[C@H](NCC(=O)OCC2c3ccccc3-c3ccccc32)C1=O
InChIInChI=1S/C36H35F4N3O6/c1-42(20-32(44)45)35(48)31(17-22-12-14-23(15-13-22)36(38,39)40)43-16-6-7-24(37)18-30(34(43)47)41-19-33(46)49-21-29-27-10-4-2-8-25(27)26-9-3-5-11-28(26)29/h2-5,7-15,29-31,41H,6,16-21H2,1H3,(H,44,45)/b24-7+/t30-,31-/m0/s1
InChIKeyIECSHPZZXGXOSZ-IXLVJHHHSA-N
XLogP4.95
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500681.68
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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-[(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-[[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
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
(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[4-(trifluoromethyl)phenyl]butanoic acid
CID 7009821
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
2-[[(2S)-3-(4-ethenylphenyl)-2-[(4Z,7S)-7-(methylamino)-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]propanoyl]-methylamino]acetic acid
CID 176636980
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-[[(2R,5S)-2-benzyl-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-6-phenylhexanoyl]-methylamino]acetic acid
CID 164985224
(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-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]-methylamino]acetic acid
CID 73291902

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(CC(=O)O)C(=O)[C@H](Cc1ccc(C(F)(F)F)cc1)N1CC/C=C(/F)C[C@H](NCC(=O)OCC2c3ccccc3-c3ccccc32)C1=O.
What is the InChIKey of 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?
The InChIKey is IECSHPZZXGXOSZ-IXLVJHHHSA-N. The full InChI is InChI=1S/C36H35F4N3O6/c1-42(20-32(44)45)35(48)31(17-22-12-14-23(15-13-22)36(38,39)40)43-16-6-7-24(37)18-30(34(43)47)41-19-33(46)49-21-29-27-10-4-2-8-25(27)26-9-3-5-11-28(26)29/h2-5,7-15,29-31,41H,6,16-21H2,1H3,(H,44,45)/b24-7+/t30-,31-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 681.68 g/mol, XLogP of 4.95, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176908999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).