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

C28H30F3N5O5 — CID 118187942

IUPAC[(2R,3R,6S)-6-[[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]oxymethyl]-2-methylmorpholin-3-yl]methyl carbamate
SMILESC[C@H]1O[C@H](COc2c(F)cncc2NC(=O)[C@@H](N)C(c2ccc(F)cc2)c2ccc(F)cc2)CN[C@@H]1COC(N)=O
InChIInChI=1S/C28H30F3N5O5/c1-15-23(14-40-28(33)38)35-10-20(41-15)13-39-26-21(31)11-34-12-22(26)36-27(37)25(32)24(16-2-6-18(29)7-3-16)17-4-8-19(30)9-5-17/h2-9,11-12,15,20,23-25,35H,10,13-14,32H2,1H3,(H2,33,38)(H,36,37)/t15-,20+,23-,25+/m1/s1
InChIKeyYWPVPVMWJFNDQM-TUGVRXKOSA-N
MW573.57 g/mol
LogP2.82
Rot. Bonds10

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

[(2R,3R,6S)-6-[[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]oxymethyl]-2-methylmorpholin-3-yl]methyl carbamate (PubChem CID 118187942) has the molecular formula C28H30F3N5O5 and a molecular weight of 573.57 g/mol. Its IUPAC name is [(2R,3R,6S)-6-[[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]oxymethyl]-2-methylmorpholin-3-yl]methyl carbamate.

Molecular Properties

Compound Name[(2R,3R,6S)-6-[[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]oxymethyl]-2-methylmorpholin-3-yl]methyl carbamate
PubChem CID118187942
Molecular FormulaC28H30F3N5O5
Molecular Weight573.57 g/mol
Exact Mass573.22
IUPAC Name[(2R,3R,6S)-6-[[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]oxymethyl]-2-methylmorpholin-3-yl]methyl carbamate
SMILESC[C@H]1O[C@H](COc2c(F)cncc2NC(=O)[C@@H](N)C(c2ccc(F)cc2)c2ccc(F)cc2)CN[C@@H]1COC(N)=O
InChIInChI=1S/C28H30F3N5O5/c1-15-23(14-40-28(33)38)35-10-20(41-15)13-39-26-21(31)11-34-12-22(26)36-27(37)25(32)24(16-2-6-18(29)7-3-16)17-4-8-19(30)9-5-17/h2-9,11-12,15,20,23-25,35H,10,13-14,32H2,1H3,(H2,33,38)(H,36,37)/t15-,20+,23-,25+/m1/s1
InChIKeyYWPVPVMWJFNDQM-TUGVRXKOSA-N
XLogP2.82
TPSA150.82 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.57
LogP ≤ 52.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,6S)-6-[[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]oxymethyl]-2-methylmorpholin-3-yl]methyl carbamate?
The IUPAC name of [(2R,3R,6S)-6-[[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]oxymethyl]-2-methylmorpholin-3-yl]methyl carbamate (CID 118187942) is [(2R,3R,6S)-6-[[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]oxymethyl]-2-methylmorpholin-3-yl]methyl carbamate.
What is the SMILES notation for [(2R,3R,6S)-6-[[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]oxymethyl]-2-methylmorpholin-3-yl]methyl carbamate?
The canonical SMILES for [(2R,3R,6S)-6-[[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]oxymethyl]-2-methylmorpholin-3-yl]methyl carbamate is C[C@H]1O[C@H](COc2c(F)cncc2NC(=O)[C@@H](N)C(c2ccc(F)cc2)c2ccc(F)cc2)CN[C@@H]1COC(N)=O.
What is the InChIKey of [(2R,3R,6S)-6-[[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]oxymethyl]-2-methylmorpholin-3-yl]methyl carbamate?
The InChIKey is YWPVPVMWJFNDQM-TUGVRXKOSA-N. The full InChI is InChI=1S/C28H30F3N5O5/c1-15-23(14-40-28(33)38)35-10-20(41-15)13-39-26-21(31)11-34-12-22(26)36-27(37)25(32)24(16-2-6-18(29)7-3-16)17-4-8-19(30)9-5-17/h2-9,11-12,15,20,23-25,35H,10,13-14,32H2,1H3,(H2,33,38)(H,36,37)/t15-,20+,23-,25+/m1/s1.
What are the key properties of [(2R,3R,6S)-6-[[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]oxymethyl]-2-methylmorpholin-3-yl]methyl carbamate?
[(2R,3R,6S)-6-[[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]oxymethyl]-2-methylmorpholin-3-yl]methyl carbamate has a molecular weight of 573.57 g/mol, XLogP of 2.82, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,6S)-6-[[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]oxymethyl]-2-methylmorpholin-3-yl]methyl carbamate is sourced from PubChem (CID 118187942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).