[(3S,6R)-6-[2-[3-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2-difluoropropyl)carbamate

C29H34F3N5O4 — CID 90076479

IUPAC[(3S,6R)-6-[2-[3-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2-difluoropropyl)carbamate
SMILESCC(F)(F)CNC(=O)OC[C@@H]1CO[C@H](CCc2c(F)cncc2NC(=O)[C@@H](N)Cc2cccc3ccccc23)CN1
InChIInChI=1S/C29H34F3N5O4/c1-29(31,32)17-36-28(39)41-16-20-15-40-21(12-35-20)9-10-23-24(30)13-34-14-26(23)37-27(38)25(33)11-19-7-4-6-18-5-2-3-8-22(18)19/h2-8,13-14,20-21,25,35H,9-12,15-17,33H2,1H3,(H,36,39)(H,37,38)/t20-,21+,25-/m0/s1
InChIKeySHHSXUMNGVMMEL-BKSPAHHJSA-N
MW573.62 g/mol
LogP3.55
Rot. Bonds11

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

[(3S,6R)-6-[2-[3-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2-difluoropropyl)carbamate (PubChem CID 90076479) has the molecular formula C29H34F3N5O4 and a molecular weight of 573.62 g/mol. Its IUPAC name is [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2-difluoropropyl)carbamate.

Molecular Properties

Compound Name[(3S,6R)-6-[2-[3-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2-difluoropropyl)carbamate
PubChem CID90076479
Molecular FormulaC29H34F3N5O4
Molecular Weight573.62 g/mol
Exact Mass573.26
IUPAC Name[(3S,6R)-6-[2-[3-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2-difluoropropyl)carbamate
SMILESCC(F)(F)CNC(=O)OC[C@@H]1CO[C@H](CCc2c(F)cncc2NC(=O)[C@@H](N)Cc2cccc3ccccc23)CN1
InChIInChI=1S/C29H34F3N5O4/c1-29(31,32)17-36-28(39)41-16-20-15-40-21(12-35-20)9-10-23-24(30)13-34-14-26(23)37-27(38)25(33)11-19-7-4-6-18-5-2-3-8-22(18)19/h2-8,13-14,20-21,25,35H,9-12,15-17,33H2,1H3,(H,36,39)(H,37,38)/t20-,21+,25-/m0/s1
InChIKeySHHSXUMNGVMMEL-BKSPAHHJSA-N
XLogP3.55
TPSA127.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.62
LogP ≤ 53.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2-difluoropropyl)carbamate?
The IUPAC name of [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2-difluoropropyl)carbamate (CID 90076479) is [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2-difluoropropyl)carbamate.
What is the SMILES notation for [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2-difluoropropyl)carbamate?
The canonical SMILES for [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2-difluoropropyl)carbamate is CC(F)(F)CNC(=O)OC[C@@H]1CO[C@H](CCc2c(F)cncc2NC(=O)[C@@H](N)Cc2cccc3ccccc23)CN1.
What is the InChIKey of [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2-difluoropropyl)carbamate?
The InChIKey is SHHSXUMNGVMMEL-BKSPAHHJSA-N. The full InChI is InChI=1S/C29H34F3N5O4/c1-29(31,32)17-36-28(39)41-16-20-15-40-21(12-35-20)9-10-23-24(30)13-34-14-26(23)37-27(38)25(33)11-19-7-4-6-18-5-2-3-8-22(18)19/h2-8,13-14,20-21,25,35H,9-12,15-17,33H2,1H3,(H,36,39)(H,37,38)/t20-,21+,25-/m0/s1.
What are the key properties of [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2-difluoropropyl)carbamate?
[(3S,6R)-6-[2-[3-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2-difluoropropyl)carbamate has a molecular weight of 573.62 g/mol, XLogP of 3.55, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2-difluoropropyl)carbamate is sourced from PubChem (CID 90076479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).