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

C33H38F3N5O5 — CID 130274368

IUPAC[(2S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-(oxolan-3-ylmethyl)carbamate
SMILESN[C@H](C(=O)Nc1cncc(F)c1CC[C@@H]1CNC[C@@H](COC(=O)NCC2CCOC2)O1)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C33H38F3N5O5/c34-23-5-1-21(2-6-23)30(22-3-7-24(35)8-4-22)31(37)32(42)41-29-17-39-16-28(36)27(29)10-9-25-14-38-15-26(46-25)19-45-33(43)40-13-20-11-12-44-18-20/h1-8,16-17,20,25-26,30-31,38H,9-15,18-19,37H2,(H,40,43)(H,41,42)/t20?,25-,26+,31+/m1/s1
InChIKeyWXNWICRBJIDYLX-GAGWDGLDSA-N
MW641.69 g/mol
LogP3.65
Rot. Bonds12

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

[(2S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-(oxolan-3-ylmethyl)carbamate (PubChem CID 130274368) has the molecular formula C33H38F3N5O5 and a molecular weight of 641.69 g/mol. Its IUPAC name is [(2S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-(oxolan-3-ylmethyl)carbamate.

Molecular Properties

Compound Name[(2S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-(oxolan-3-ylmethyl)carbamate
PubChem CID130274368
Molecular FormulaC33H38F3N5O5
Molecular Weight641.69 g/mol
Exact Mass641.28
IUPAC Name[(2S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-(oxolan-3-ylmethyl)carbamate
SMILESN[C@H](C(=O)Nc1cncc(F)c1CC[C@@H]1CNC[C@@H](COC(=O)NCC2CCOC2)O1)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C33H38F3N5O5/c34-23-5-1-21(2-6-23)30(22-3-7-24(35)8-4-22)31(37)32(42)41-29-17-39-16-28(36)27(29)10-9-25-14-38-15-26(46-25)19-45-33(43)40-13-20-11-12-44-18-20/h1-8,16-17,20,25-26,30-31,38H,9-15,18-19,37H2,(H,40,43)(H,41,42)/t20?,25-,26+,31+/m1/s1
InChIKeyWXNWICRBJIDYLX-GAGWDGLDSA-N
XLogP3.65
TPSA136.83 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.69
LogP ≤ 53.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-(oxolan-3-ylmethyl)carbamate?
The IUPAC name of [(2S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-(oxolan-3-ylmethyl)carbamate (CID 130274368) is [(2S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-(oxolan-3-ylmethyl)carbamate.
What is the SMILES notation for [(2S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-(oxolan-3-ylmethyl)carbamate?
The canonical SMILES for [(2S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-(oxolan-3-ylmethyl)carbamate is N[C@H](C(=O)Nc1cncc(F)c1CC[C@@H]1CNC[C@@H](COC(=O)NCC2CCOC2)O1)C(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of [(2S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-(oxolan-3-ylmethyl)carbamate?
The InChIKey is WXNWICRBJIDYLX-GAGWDGLDSA-N. The full InChI is InChI=1S/C33H38F3N5O5/c34-23-5-1-21(2-6-23)30(22-3-7-24(35)8-4-22)31(37)32(42)41-29-17-39-16-28(36)27(29)10-9-25-14-38-15-26(46-25)19-45-33(43)40-13-20-11-12-44-18-20/h1-8,16-17,20,25-26,30-31,38H,9-15,18-19,37H2,(H,40,43)(H,41,42)/t20?,25-,26+,31+/m1/s1.
What are the key properties of [(2S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-(oxolan-3-ylmethyl)carbamate?
[(2S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-(oxolan-3-ylmethyl)carbamate has a molecular weight of 641.69 g/mol, XLogP of 3.65, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-(oxolan-3-ylmethyl)carbamate is sourced from PubChem (CID 130274368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).