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

C35H36F3N5O4 — CID 73437977

IUPAC[(3S,6R)-6-[2-[2-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(pyridin-3-ylmethyl)carbamate
SMILESN[C@H](C(=O)Nc1cccc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCc2cccnc2)CO1)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C35H36F3N5O4/c36-25-10-6-23(7-11-25)32(24-8-12-26(37)13-9-24)33(39)34(44)43-31-5-1-4-30(38)29(31)15-14-28-19-41-27(20-46-28)21-47-35(45)42-18-22-3-2-16-40-17-22/h1-13,16-17,27-28,32-33,41H,14-15,18-21,39H2,(H,42,45)(H,43,44)/t27-,28+,33-/m0/s1
InChIKeyJZRJSGWUDMKIKN-DWZXRANWSA-N
MW647.70 g/mol
LogP4.81
Rot. Bonds12

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

[(3S,6R)-6-[2-[2-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(pyridin-3-ylmethyl)carbamate (PubChem CID 73437977) has the molecular formula C35H36F3N5O4 and a molecular weight of 647.70 g/mol. Its IUPAC name is [(3S,6R)-6-[2-[2-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(pyridin-3-ylmethyl)carbamate.

Molecular Properties

Compound Name[(3S,6R)-6-[2-[2-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(pyridin-3-ylmethyl)carbamate
PubChem CID73437977
Molecular FormulaC35H36F3N5O4
Molecular Weight647.70 g/mol
Exact Mass647.27
IUPAC Name[(3S,6R)-6-[2-[2-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(pyridin-3-ylmethyl)carbamate
SMILESN[C@H](C(=O)Nc1cccc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCc2cccnc2)CO1)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C35H36F3N5O4/c36-25-10-6-23(7-11-25)32(24-8-12-26(37)13-9-24)33(39)34(44)43-31-5-1-4-30(38)29(31)15-14-28-19-41-27(20-46-28)21-47-35(45)42-18-22-3-2-16-40-17-22/h1-13,16-17,27-28,32-33,41H,14-15,18-21,39H2,(H,42,45)(H,43,44)/t27-,28+,33-/m0/s1
InChIKeyJZRJSGWUDMKIKN-DWZXRANWSA-N
XLogP4.81
TPSA127.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.70
LogP ≤ 54.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-6-[2-[2-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(pyridin-3-ylmethyl)carbamate?
The IUPAC name of [(3S,6R)-6-[2-[2-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(pyridin-3-ylmethyl)carbamate (CID 73437977) is [(3S,6R)-6-[2-[2-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(pyridin-3-ylmethyl)carbamate.
What is the SMILES notation for [(3S,6R)-6-[2-[2-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(pyridin-3-ylmethyl)carbamate?
The canonical SMILES for [(3S,6R)-6-[2-[2-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(pyridin-3-ylmethyl)carbamate is N[C@H](C(=O)Nc1cccc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCc2cccnc2)CO1)C(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of [(3S,6R)-6-[2-[2-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(pyridin-3-ylmethyl)carbamate?
The InChIKey is JZRJSGWUDMKIKN-DWZXRANWSA-N. The full InChI is InChI=1S/C35H36F3N5O4/c36-25-10-6-23(7-11-25)32(24-8-12-26(37)13-9-24)33(39)34(44)43-31-5-1-4-30(38)29(31)15-14-28-19-41-27(20-46-28)21-47-35(45)42-18-22-3-2-16-40-17-22/h1-13,16-17,27-28,32-33,41H,14-15,18-21,39H2,(H,42,45)(H,43,44)/t27-,28+,33-/m0/s1.
What are the key properties of [(3S,6R)-6-[2-[2-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(pyridin-3-ylmethyl)carbamate?
[(3S,6R)-6-[2-[2-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(pyridin-3-ylmethyl)carbamate has a molecular weight of 647.70 g/mol, XLogP of 4.81, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-6-[2-[2-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(pyridin-3-ylmethyl)carbamate is sourced from PubChem (CID 73437977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).