[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate

C27H26F2N2O6 — CID 121463656

IUPAC[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
SMILESCOc1ccnc(C(=O)N[C@@H](C)C(=O)O[C@@H](C)C(c2ccc(F)cc2)c2ccc(F)cc2)c1OC(C)=O
InChIInChI=1S/C27H26F2N2O6/c1-15(31-26(33)24-25(37-17(3)32)22(35-4)13-14-30-24)27(34)36-16(2)23(18-5-9-20(28)10-6-18)19-7-11-21(29)12-8-19/h5-16,23H,1-4H3,(H,31,33)/t15-,16-/m0/s1
InChIKeyATZHVIVDMUCBEY-HOTGVXAUSA-N
MW512.51 g/mol
LogP4.18
Rot. Bonds9

About [(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate

[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate (PubChem CID 121463656) has the molecular formula C27H26F2N2O6 and a molecular weight of 512.51 g/mol. Its IUPAC name is [(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate.

Molecular Properties

Compound Name[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
PubChem CID121463656
Molecular FormulaC27H26F2N2O6
Molecular Weight512.51 g/mol
Exact Mass512.18
IUPAC Name[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
SMILESCOc1ccnc(C(=O)N[C@@H](C)C(=O)O[C@@H](C)C(c2ccc(F)cc2)c2ccc(F)cc2)c1OC(C)=O
InChIInChI=1S/C27H26F2N2O6/c1-15(31-26(33)24-25(37-17(3)32)22(35-4)13-14-30-24)27(34)36-16(2)23(18-5-9-20(28)10-6-18)19-7-11-21(29)12-8-19/h5-16,23H,1-4H3,(H,31,33)/t15-,16-/m0/s1
InChIKeyATZHVIVDMUCBEY-HOTGVXAUSA-N
XLogP4.18
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.51
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3S,6S,7R,8R)-8-Benzyl-3-(3-((isobutyryloxy)methoxy)-4-methoxypicolinamido)-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl isobutyrate
CID 51039126
[(3S,6S,7R,8R)-8-benzyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
CID 468590
5-((1S)-2-((2R)-4-benzoyl-2-methyl-piperazin-1-yl)-1-methyl-2-oxo-ethoxy)-4-methoxy-pyridine-2-carboxylic acid methylamide
CID 11655099
CID 126713868
CID 126713868
CID 126713913
CID 126713913
CID 126713988
CID 126713988
CID 126714057
CID 126714057
US10889546, Example 57
CID 129027242
[(3S,6S,7R,8R)-8-benzyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylbutanoate
CID 11145840
[(3S,6S,7R,8R)-8-butyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
CID 11733538
[(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(3-methoxypyridine-2-carbonyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]ethyl]boronic acid
CID 52947566
4-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyridine-2-carboxamide
CID 137640092

Frequently Asked Questions

What is the IUPAC name of [(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
The IUPAC name of [(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate (CID 121463656) is [(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate.
What is the SMILES notation for [(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
The canonical SMILES for [(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate is COc1ccnc(C(=O)N[C@@H](C)C(=O)O[C@@H](C)C(c2ccc(F)cc2)c2ccc(F)cc2)c1OC(C)=O.
What is the InChIKey of [(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
The InChIKey is ATZHVIVDMUCBEY-HOTGVXAUSA-N. The full InChI is InChI=1S/C27H26F2N2O6/c1-15(31-26(33)24-25(37-17(3)32)22(35-4)13-14-30-24)27(34)36-16(2)23(18-5-9-20(28)10-6-18)19-7-11-21(29)12-8-19/h5-16,23H,1-4H3,(H,31,33)/t15-,16-/m0/s1.
What are the key properties of [(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate has a molecular weight of 512.51 g/mol, XLogP of 4.18, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate is sourced from PubChem (CID 121463656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).