[2-[[(2S)-1-[[(2R)-1,1-bis(4-fluorophenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate

C29H31F2N3O5 — CID 162758794

IUPAC[2-[[(2S)-1-[[(2R)-1,1-bis(4-fluorophenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate
SMILESCOc1ccnc(C(=O)N[C@@H](C)C(=O)N[C@H](C)C(c2ccc(F)cc2)c2ccc(F)cc2)c1OC(=O)C(C)C
InChIInChI=1S/C29H31F2N3O5/c1-16(2)29(37)39-26-23(38-5)14-15-32-25(26)28(36)34-18(4)27(35)33-17(3)24(19-6-10-21(30)11-7-19)20-8-12-22(31)13-9-20/h6-18,24H,1-5H3,(H,33,35)(H,34,36)/t17-,18+/m1/s1
InChIKeyQLJBCKAHPLCYEF-MSOLQXFVSA-N
MW539.58 g/mol
LogP4.38
Rot. Bonds10

About [2-[[(2S)-1-[[(2R)-1,1-bis(4-fluorophenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate

[2-[[(2S)-1-[[(2R)-1,1-bis(4-fluorophenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate (PubChem CID 162758794) has the molecular formula C29H31F2N3O5 and a molecular weight of 539.58 g/mol. Its IUPAC name is [2-[[(2S)-1-[[(2R)-1,1-bis(4-fluorophenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate.

Molecular Properties

Compound Name[2-[[(2S)-1-[[(2R)-1,1-bis(4-fluorophenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate
PubChem CID162758794
Molecular FormulaC29H31F2N3O5
Molecular Weight539.58 g/mol
Exact Mass539.22
IUPAC Name[2-[[(2S)-1-[[(2R)-1,1-bis(4-fluorophenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate
SMILESCOc1ccnc(C(=O)N[C@@H](C)C(=O)N[C@H](C)C(c2ccc(F)cc2)c2ccc(F)cc2)c1OC(=O)C(C)C
InChIInChI=1S/C29H31F2N3O5/c1-16(2)29(37)39-26-23(38-5)14-15-32-25(26)28(36)34-18(4)27(35)33-17(3)24(19-6-10-21(30)11-7-19)20-8-12-22(31)13-9-20/h6-18,24H,1-5H3,(H,33,35)(H,34,36)/t17-,18+/m1/s1
InChIKeyQLJBCKAHPLCYEF-MSOLQXFVSA-N
XLogP4.38
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.58
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[[(2S)-1-[[(2R)-1,1-bis(4-fluorophenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate with MolForge

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Related Compounds

[2-[[(2S)-1-[[(2S)-1,1-bis(3,4-dimethoxyphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate
CID 162758713
[4-methoxy-2-[[(2S)-1-(3-methylbutan-2-ylamino)-1-oxopropan-2-yl]carbamoyl]-3-pyridinyl] 2-methylpropanoate
CID 162758923
[2-[[(2S)-1-[(2R,3R)-3-(4-fluorophenyl)butan-2-yl]oxy-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate
CID 139473028
[2-[[(2S)-1-[[(2S)-1,1-bis(4-methylphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] ethyl carbonate
CID 162758929
[2-[[(2S)-1-[[(2S)-1,1-bis(4-propan-2-ylphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] butanoate
CID 162758959
[2-[[(1S)-1-[3-[bis(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate
CID 162759137
[2-[[(2S)-1-[(2S)-1,1-diphenylpropan-2-yl]oxy-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate
CID 121463652
[2-[[(1S)-1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate
CID 162759043
[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2R)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 121463907
[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 121463453
[2-[[(2S)-1-[1,1-bis(4-methoxyphenyl)prop-1-en-2-ylamino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate
CID 162758704
[2-[[(2S)-1-[[(2S)-1,1-bis(4-methoxyphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] ethyl carbonate
CID 162758846

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-1-[[(2R)-1,1-bis(4-fluorophenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate?
The IUPAC name of [2-[[(2S)-1-[[(2R)-1,1-bis(4-fluorophenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate (CID 162758794) is [2-[[(2S)-1-[[(2R)-1,1-bis(4-fluorophenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate.
What is the SMILES notation for [2-[[(2S)-1-[[(2R)-1,1-bis(4-fluorophenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate?
The canonical SMILES for [2-[[(2S)-1-[[(2R)-1,1-bis(4-fluorophenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate is COc1ccnc(C(=O)N[C@@H](C)C(=O)N[C@H](C)C(c2ccc(F)cc2)c2ccc(F)cc2)c1OC(=O)C(C)C.
What is the InChIKey of [2-[[(2S)-1-[[(2R)-1,1-bis(4-fluorophenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate?
The InChIKey is QLJBCKAHPLCYEF-MSOLQXFVSA-N. The full InChI is InChI=1S/C29H31F2N3O5/c1-16(2)29(37)39-26-23(38-5)14-15-32-25(26)28(36)34-18(4)27(35)33-17(3)24(19-6-10-21(30)11-7-19)20-8-12-22(31)13-9-20/h6-18,24H,1-5H3,(H,33,35)(H,34,36)/t17-,18+/m1/s1.
What are the key properties of [2-[[(2S)-1-[[(2R)-1,1-bis(4-fluorophenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate?
[2-[[(2S)-1-[[(2R)-1,1-bis(4-fluorophenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate has a molecular weight of 539.58 g/mol, XLogP of 4.38, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-1-[[(2R)-1,1-bis(4-fluorophenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate is sourced from PubChem (CID 162758794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).