tert-butyl (2R,5R)-2-[2-[3-[[(3S)-3-(4-chloro-3-fluorophenyl)-3-(5-fluoro-3-pyridinyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate

C31H34ClF3N4O5 — CID 118189614

IUPACtert-butyl (2R,5R)-2-[2-[3-[[(3S)-3-(4-chloro-3-fluorophenyl)-3-(5-fluoro-3-pyridinyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](CCc2c(F)cncc2NC(=O)C[C@H](c2cncc(F)c2)c2ccc(Cl)c(F)c2)OC[C@H]1CO
InChIInChI=1S/C31H34ClF3N4O5/c1-31(2,3)44-30(42)39-15-22(43-17-21(39)16-40)5-6-23-27(35)13-37-14-28(23)38-29(41)10-24(19-8-20(33)12-36-11-19)18-4-7-25(32)26(34)9-18/h4,7-9,11-14,21-22,24,40H,5-6,10,15-17H2,1-3H3,(H,38,41)/t21-,22-,24+/m1/s1
InChIKeyQRYNRSOHUABDQR-AKFKNWHVSA-N
MW635.08 g/mol
LogP5.64
Rot. Bonds9

About tert-butyl (2R,5R)-2-[2-[3-[[(3S)-3-(4-chloro-3-fluorophenyl)-3-(5-fluoro-3-pyridinyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate

tert-butyl (2R,5R)-2-[2-[3-[[(3S)-3-(4-chloro-3-fluorophenyl)-3-(5-fluoro-3-pyridinyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate (PubChem CID 118189614) has the molecular formula C31H34ClF3N4O5 and a molecular weight of 635.08 g/mol. Its IUPAC name is tert-butyl (2R,5R)-2-[2-[3-[[(3S)-3-(4-chloro-3-fluorophenyl)-3-(5-fluoro-3-pyridinyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5R)-2-[2-[3-[[(3S)-3-(4-chloro-3-fluorophenyl)-3-(5-fluoro-3-pyridinyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate
PubChem CID118189614
Molecular FormulaC31H34ClF3N4O5
Molecular Weight635.08 g/mol
Exact Mass634.22
IUPAC Nametert-butyl (2R,5R)-2-[2-[3-[[(3S)-3-(4-chloro-3-fluorophenyl)-3-(5-fluoro-3-pyridinyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](CCc2c(F)cncc2NC(=O)C[C@H](c2cncc(F)c2)c2ccc(Cl)c(F)c2)OC[C@H]1CO
InChIInChI=1S/C31H34ClF3N4O5/c1-31(2,3)44-30(42)39-15-22(43-17-21(39)16-40)5-6-23-27(35)13-37-14-28(23)38-29(41)10-24(19-8-20(33)12-36-11-19)18-4-7-25(32)26(34)9-18/h4,7-9,11-14,21-22,24,40H,5-6,10,15-17H2,1-3H3,(H,38,41)/t21-,22-,24+/m1/s1
InChIKeyQRYNRSOHUABDQR-AKFKNWHVSA-N
XLogP5.64
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.08
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2R,5R)-2-[2-[3-[[(3S)-3-(4-chloro-3-fluorophenyl)-3-(5-fluoro-3-pyridinyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate with MolForge

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Related Compounds

tert-butyl 2-[2-[3-[[(3S)-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate
CID 118163775
tert-butyl (2R,5R)-2-[2-[3-fluoro-5-[[(3R)-3-(4-fluorophenyl)-3-phenylpropanoyl]amino]-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate
CID 118189582
tert-butyl (2R,5S)-2-[2-[3-[[(3S)-3-(4-chloro-3-fluorophenyl)-3-(5-fluoro-3-pyridinyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholine-4-carboxylate
CID 122601498
tert-butyl (2R,5R)-2-[1-[3-[[(3R)-3-(4-chloro-3-fluorophenyl)-3-(3-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]butan-2-yl]-5-(hydroxymethyl)morpholine-4-carboxylate
CID 122601436
tert-butyl (2R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[2-[3-[[(3S)-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholine-4-carboxylate
CID 140746431
tert-butyl (2R,5S)-2-[2-[3-fluoro-5-[[(3R)-3-(4-fluorophenyl)-3-phenylpropanoyl]amino]-4-pyridinyl]ethyl]-5-formylmorpholine-4-carboxylate
CID 118189765
tert-butyl (2R,5R)-2-[2-[3-[[3,3-bis(4-fluorophenyl)-2-(methoxycarbonylamino)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate
CID 118163287
tert-butyl 2-[2-[3-[[(2S,3S)-2-amino-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate
CID 90046691
tert-butyl (2R,5R)-2-[2-[3-[(3S)-4,4-bis(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]-5-fluoro-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate
CID 158314853
tert-butyl (2R,5R)-2-[2-[3-[[(2S,3S)-2-amino-3-(3-chlorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate
CID 86726365
[(3S,6R)-6-[2-[3-[[(3R)-3-(4-chloro-3-fluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
CID 73437801
tert-butyl (2R,5S)-2-[2-[2-fluoro-6-[[(3R)-3-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)propanoyl]amino]phenyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate
CID 86726390

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5R)-2-[2-[3-[[(3S)-3-(4-chloro-3-fluorophenyl)-3-(5-fluoro-3-pyridinyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate?
The IUPAC name of tert-butyl (2R,5R)-2-[2-[3-[[(3S)-3-(4-chloro-3-fluorophenyl)-3-(5-fluoro-3-pyridinyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate (CID 118189614) is tert-butyl (2R,5R)-2-[2-[3-[[(3S)-3-(4-chloro-3-fluorophenyl)-3-(5-fluoro-3-pyridinyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (2R,5R)-2-[2-[3-[[(3S)-3-(4-chloro-3-fluorophenyl)-3-(5-fluoro-3-pyridinyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate?
The canonical SMILES for tert-butyl (2R,5R)-2-[2-[3-[[(3S)-3-(4-chloro-3-fluorophenyl)-3-(5-fluoro-3-pyridinyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](CCc2c(F)cncc2NC(=O)C[C@H](c2cncc(F)c2)c2ccc(Cl)c(F)c2)OC[C@H]1CO.
What is the InChIKey of tert-butyl (2R,5R)-2-[2-[3-[[(3S)-3-(4-chloro-3-fluorophenyl)-3-(5-fluoro-3-pyridinyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate?
The InChIKey is QRYNRSOHUABDQR-AKFKNWHVSA-N. The full InChI is InChI=1S/C31H34ClF3N4O5/c1-31(2,3)44-30(42)39-15-22(43-17-21(39)16-40)5-6-23-27(35)13-37-14-28(23)38-29(41)10-24(19-8-20(33)12-36-11-19)18-4-7-25(32)26(34)9-18/h4,7-9,11-14,21-22,24,40H,5-6,10,15-17H2,1-3H3,(H,38,41)/t21-,22-,24+/m1/s1.
What are the key properties of tert-butyl (2R,5R)-2-[2-[3-[[(3S)-3-(4-chloro-3-fluorophenyl)-3-(5-fluoro-3-pyridinyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate?
tert-butyl (2R,5R)-2-[2-[3-[[(3S)-3-(4-chloro-3-fluorophenyl)-3-(5-fluoro-3-pyridinyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate has a molecular weight of 635.08 g/mol, XLogP of 5.64, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5R)-2-[2-[3-[[(3S)-3-(4-chloro-3-fluorophenyl)-3-(5-fluoro-3-pyridinyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate is sourced from PubChem (CID 118189614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).