[(2S,6R)-6-[2-[3-[[(2S)-1-amino-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-(6-methyl-3-pyridinyl)carbamate

C34H35F3N6O4 — CID 130274545

IUPAC[(2S,6R)-6-[2-[3-[[(2S)-1-amino-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-(6-methyl-3-pyridinyl)carbamate
SMILESCc1ccc(NC(=O)OC[C@@H]2CNC[C@@H](CCc3c(F)cncc3N[C@H](C(N)=O)C(c3ccc(F)cc3)c3ccc(F)cc3)O2)cn1
InChIInChI=1S/C34H35F3N6O4/c1-20-2-11-25(14-41-20)42-34(45)46-19-27-16-39-15-26(47-27)12-13-28-29(37)17-40-18-30(28)43-32(33(38)44)31(21-3-7-23(35)8-4-21)22-5-9-24(36)10-6-22/h2-11,14,17-18,26-27,31-32,39,43H,12-13,15-16,19H2,1H3,(H2,38,44)(H,42,45)/t26-,27+,32+/m1/s1
InChIKeyRSQVXYAZRLIYAY-CUJVHAHTSA-N
MW648.69 g/mol
LogP4.84
Rot. Bonds12

About [(2S,6R)-6-[2-[3-[[(2S)-1-amino-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-(6-methyl-3-pyridinyl)carbamate

[(2S,6R)-6-[2-[3-[[(2S)-1-amino-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-(6-methyl-3-pyridinyl)carbamate (PubChem CID 130274545) has the molecular formula C34H35F3N6O4 and a molecular weight of 648.69 g/mol. Its IUPAC name is [(2S,6R)-6-[2-[3-[[(2S)-1-amino-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-(6-methyl-3-pyridinyl)carbamate.

Molecular Properties

Compound Name[(2S,6R)-6-[2-[3-[[(2S)-1-amino-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-(6-methyl-3-pyridinyl)carbamate
PubChem CID130274545
Molecular FormulaC34H35F3N6O4
Molecular Weight648.69 g/mol
Exact Mass648.27
IUPAC Name[(2S,6R)-6-[2-[3-[[(2S)-1-amino-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-(6-methyl-3-pyridinyl)carbamate
SMILESCc1ccc(NC(=O)OC[C@@H]2CNC[C@@H](CCc3c(F)cncc3N[C@H](C(N)=O)C(c3ccc(F)cc3)c3ccc(F)cc3)O2)cn1
InChIInChI=1S/C34H35F3N6O4/c1-20-2-11-25(14-41-20)42-34(45)46-19-27-16-39-15-26(47-27)12-13-28-29(37)17-40-18-30(28)43-32(33(38)44)31(21-3-7-23(35)8-4-21)22-5-9-24(36)10-6-22/h2-11,14,17-18,26-27,31-32,39,43H,12-13,15-16,19H2,1H3,(H2,38,44)(H,42,45)/t26-,27+,32+/m1/s1
InChIKeyRSQVXYAZRLIYAY-CUJVHAHTSA-N
XLogP4.84
TPSA140.49 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.69
LogP ≤ 54.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze [(2S,6R)-6-[2-[3-[[(2S)-1-amino-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-(6-methyl-3-pyridinyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,6R)-6-[2-[3-[[(2S)-1-amino-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-(6-methyl-3-pyridinyl)carbamate?
The IUPAC name of [(2S,6R)-6-[2-[3-[[(2S)-1-amino-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-(6-methyl-3-pyridinyl)carbamate (CID 130274545) is [(2S,6R)-6-[2-[3-[[(2S)-1-amino-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-(6-methyl-3-pyridinyl)carbamate.
What is the SMILES notation for [(2S,6R)-6-[2-[3-[[(2S)-1-amino-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-(6-methyl-3-pyridinyl)carbamate?
The canonical SMILES for [(2S,6R)-6-[2-[3-[[(2S)-1-amino-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-(6-methyl-3-pyridinyl)carbamate is Cc1ccc(NC(=O)OC[C@@H]2CNC[C@@H](CCc3c(F)cncc3N[C@H](C(N)=O)C(c3ccc(F)cc3)c3ccc(F)cc3)O2)cn1.
What is the InChIKey of [(2S,6R)-6-[2-[3-[[(2S)-1-amino-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-(6-methyl-3-pyridinyl)carbamate?
The InChIKey is RSQVXYAZRLIYAY-CUJVHAHTSA-N. The full InChI is InChI=1S/C34H35F3N6O4/c1-20-2-11-25(14-41-20)42-34(45)46-19-27-16-39-15-26(47-27)12-13-28-29(37)17-40-18-30(28)43-32(33(38)44)31(21-3-7-23(35)8-4-21)22-5-9-24(36)10-6-22/h2-11,14,17-18,26-27,31-32,39,43H,12-13,15-16,19H2,1H3,(H2,38,44)(H,42,45)/t26-,27+,32+/m1/s1.
What are the key properties of [(2S,6R)-6-[2-[3-[[(2S)-1-amino-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-(6-methyl-3-pyridinyl)carbamate?
[(2S,6R)-6-[2-[3-[[(2S)-1-amino-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-(6-methyl-3-pyridinyl)carbamate has a molecular weight of 648.69 g/mol, XLogP of 4.84, 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)-1-amino-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-(6-methyl-3-pyridinyl)carbamate is sourced from PubChem (CID 130274545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).