[(2S,6R)-6-[2-[3-[[2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-[(4-methylmorpholin-2-yl)methyl]carbamate

C34H41F3N6O5 — CID 118363104

IUPAC[(2S,6R)-6-[2-[3-[[2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-[(4-methylmorpholin-2-yl)methyl]carbamate
SMILESCN1CCOC(CNC(=O)OC[C@@H]2CNC[C@@H](CCc3c(F)cncc3NC(=O)C(N)C(c3ccc(F)cc3)c3ccc(F)cc3)O2)C1
InChIInChI=1S/C34H41F3N6O5/c1-43-12-13-46-26(19-43)16-41-34(45)47-20-27-15-39-14-25(48-27)10-11-28-29(37)17-40-18-30(28)42-33(44)32(38)31(21-2-6-23(35)7-3-21)22-4-8-24(36)9-5-22/h2-9,17-18,25-27,31-32,39H,10-16,19-20,38H2,1H3,(H,41,45)(H,42,44)/t25-,26?,27+,32?/m1/s1
InChIKeyRNTUTSQCDDOXMC-WHEIYRNUSA-N
MW670.73 g/mol
LogP2.94
Rot. Bonds12

About [(2S,6R)-6-[2-[3-[[2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-[(4-methylmorpholin-2-yl)methyl]carbamate

[(2S,6R)-6-[2-[3-[[2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-[(4-methylmorpholin-2-yl)methyl]carbamate (PubChem CID 118363104) has the molecular formula C34H41F3N6O5 and a molecular weight of 670.73 g/mol. Its IUPAC name is [(2S,6R)-6-[2-[3-[[2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-[(4-methylmorpholin-2-yl)methyl]carbamate.

Molecular Properties

Compound Name[(2S,6R)-6-[2-[3-[[2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-[(4-methylmorpholin-2-yl)methyl]carbamate
PubChem CID118363104
Molecular FormulaC34H41F3N6O5
Molecular Weight670.73 g/mol
Exact Mass670.31
IUPAC Name[(2S,6R)-6-[2-[3-[[2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-[(4-methylmorpholin-2-yl)methyl]carbamate
SMILESCN1CCOC(CNC(=O)OC[C@@H]2CNC[C@@H](CCc3c(F)cncc3NC(=O)C(N)C(c3ccc(F)cc3)c3ccc(F)cc3)O2)C1
InChIInChI=1S/C34H41F3N6O5/c1-43-12-13-46-26(19-43)16-41-34(45)47-20-27-15-39-14-25(48-27)10-11-28-29(37)17-40-18-30(28)42-33(44)32(38)31(21-2-6-23(35)7-3-21)22-4-8-24(36)9-5-22/h2-9,17-18,25-27,31-32,39H,10-16,19-20,38H2,1H3,(H,41,45)(H,42,44)/t25-,26?,27+,32?/m1/s1
InChIKeyRNTUTSQCDDOXMC-WHEIYRNUSA-N
XLogP2.94
TPSA140.07 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.73
LogP ≤ 52.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze [(2S,6R)-6-[2-[3-[[2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-[(4-methylmorpholin-2-yl)methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,6R)-6-[2-[3-[[2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-[(4-methylmorpholin-2-yl)methyl]carbamate?
The IUPAC name of [(2S,6R)-6-[2-[3-[[2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-[(4-methylmorpholin-2-yl)methyl]carbamate (CID 118363104) is [(2S,6R)-6-[2-[3-[[2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-[(4-methylmorpholin-2-yl)methyl]carbamate.
What is the SMILES notation for [(2S,6R)-6-[2-[3-[[2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-[(4-methylmorpholin-2-yl)methyl]carbamate?
The canonical SMILES for [(2S,6R)-6-[2-[3-[[2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-[(4-methylmorpholin-2-yl)methyl]carbamate is CN1CCOC(CNC(=O)OC[C@@H]2CNC[C@@H](CCc3c(F)cncc3NC(=O)C(N)C(c3ccc(F)cc3)c3ccc(F)cc3)O2)C1.
What is the InChIKey of [(2S,6R)-6-[2-[3-[[2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-[(4-methylmorpholin-2-yl)methyl]carbamate?
The InChIKey is RNTUTSQCDDOXMC-WHEIYRNUSA-N. The full InChI is InChI=1S/C34H41F3N6O5/c1-43-12-13-46-26(19-43)16-41-34(45)47-20-27-15-39-14-25(48-27)10-11-28-29(37)17-40-18-30(28)42-33(44)32(38)31(21-2-6-23(35)7-3-21)22-4-8-24(36)9-5-22/h2-9,17-18,25-27,31-32,39H,10-16,19-20,38H2,1H3,(H,41,45)(H,42,44)/t25-,26?,27+,32?/m1/s1.
What are the key properties of [(2S,6R)-6-[2-[3-[[2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-[(4-methylmorpholin-2-yl)methyl]carbamate?
[(2S,6R)-6-[2-[3-[[2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-[(4-methylmorpholin-2-yl)methyl]carbamate has a molecular weight of 670.73 g/mol, XLogP of 2.94, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6R)-6-[2-[3-[[2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-[(4-methylmorpholin-2-yl)methyl]carbamate is sourced from PubChem (CID 118363104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).