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

C36H38FN3O6 — CID 171562132

IUPAC2-[[(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
SMILESCc1ccc(C[C@@H](C(=O)N(C)CC(=O)O)N2CC/C=C(/F)C[C@H](N(C)C(=O)OCC3c4ccccc4-c4ccccc43)C2=O)cc1
InChIInChI=1S/C36H38FN3O6/c1-23-14-16-24(17-15-23)19-32(34(43)38(2)21-33(41)42)40-18-8-9-25(37)20-31(35(40)44)39(3)36(45)46-22-30-28-12-6-4-10-26(28)27-11-5-7-13-29(27)30/h4-7,9-17,30-32H,8,18-22H2,1-3H3,(H,41,42)/b25-9+/t31-,32-/m0/s1
InChIKeyAOIMQIHWTFNYCY-JUWMHLOGSA-N
MW627.71 g/mol
LogP5.17
Rot. Bonds9

About 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

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 (PubChem CID 171562132) has the molecular formula C36H38FN3O6 and a molecular weight of 627.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID171562132
Molecular FormulaC36H38FN3O6
Molecular Weight627.71 g/mol
Exact Mass627.27
IUPAC Name2-[[(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
SMILESCc1ccc(C[C@@H](C(=O)N(C)CC(=O)O)N2CC/C=C(/F)C[C@H](N(C)C(=O)OCC3c4ccccc4-c4ccccc43)C2=O)cc1
InChIInChI=1S/C36H38FN3O6/c1-23-14-16-24(17-15-23)19-32(34(43)38(2)21-33(41)42)40-18-8-9-25(37)20-31(35(40)44)39(3)36(45)46-22-30-28-12-6-4-10-26(28)27-11-5-7-13-29(27)30/h4-7,9-17,30-32H,8,18-22H2,1-3H3,(H,41,42)/b25-9+/t31-,32-/m0/s1
InChIKeyAOIMQIHWTFNYCY-JUWMHLOGSA-N
XLogP5.17
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.71
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
CID 174022217
CID 174022217
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-[[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
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)-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
(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
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-[9H-fluoren-9-ylmethoxycarbonyl(1-hydroxyethyl)amino]acetic acid
CID 22364292
tert-butyl (2S)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-(4-methylphenyl)propanoate
CID 155135625
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
2-[[(2R,5S)-2-benzyl-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-6-phenylhexanoyl]-methylamino]acetic acid
CID 164985224

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(C[C@@H](C(=O)N(C)CC(=O)O)N2CC/C=C(/F)C[C@H](N(C)C(=O)OCC3c4ccccc4-c4ccccc43)C2=O)cc1.
What is the InChIKey of 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?
The InChIKey is AOIMQIHWTFNYCY-JUWMHLOGSA-N. The full InChI is InChI=1S/C36H38FN3O6/c1-23-14-16-24(17-15-23)19-32(34(43)38(2)21-33(41)42)40-18-8-9-25(37)20-31(35(40)44)39(3)36(45)46-22-30-28-12-6-4-10-26(28)27-11-5-7-13-29(27)30/h4-7,9-17,30-32H,8,18-22H2,1-3H3,(H,41,42)/b25-9+/t31-,32-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 627.71 g/mol, XLogP of 5.17, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171562132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).