tert-butyl (2R,5R)-2-(cyclohexyloxymethyl)-5-[(1S,2S)-3-(3,5-difluorophenyl)-2-[[(E)-4-(dipropylamino)-2-methyl-4-oxobut-2-enoyl]amino]-1-hydroxypropyl]morpholine-4-carboxylate

C36H55F2N3O7 — CID 58972249

IUPACtert-butyl (2R,5R)-2-(cyclohexyloxymethyl)-5-[(1S,2S)-3-(3,5-difluorophenyl)-2-[[(E)-4-(dipropylamino)-2-methyl-4-oxobut-2-enoyl]amino]-1-hydroxypropyl]morpholine-4-carboxylate
SMILESCCCN(CCC)C(=O)/C=C(\C)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CO[C@@H](COC2CCCCC2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C36H55F2N3O7/c1-7-14-40(15-8-2)32(42)16-24(3)34(44)39-30(19-25-17-26(37)20-27(38)18-25)33(43)31-23-47-29(22-46-28-12-10-9-11-13-28)21-41(31)35(45)48-36(4,5)6/h16-18,20,28-31,33,43H,7-15,19,21-23H2,1-6H3,(H,39,44)/b24-16+/t29-,30+,31-,33+/m1/s1
InChIKeyOIUVOPLQYNSWCG-OZSBAUHRSA-N
MW679.85 g/mol
LogP5.30
Rot. Bonds14

About tert-butyl (2R,5R)-2-(cyclohexyloxymethyl)-5-[(1S,2S)-3-(3,5-difluorophenyl)-2-[[(E)-4-(dipropylamino)-2-methyl-4-oxobut-2-enoyl]amino]-1-hydroxypropyl]morpholine-4-carboxylate

tert-butyl (2R,5R)-2-(cyclohexyloxymethyl)-5-[(1S,2S)-3-(3,5-difluorophenyl)-2-[[(E)-4-(dipropylamino)-2-methyl-4-oxobut-2-enoyl]amino]-1-hydroxypropyl]morpholine-4-carboxylate (PubChem CID 58972249) has the molecular formula C36H55F2N3O7 and a molecular weight of 679.85 g/mol. Its IUPAC name is tert-butyl (2R,5R)-2-(cyclohexyloxymethyl)-5-[(1S,2S)-3-(3,5-difluorophenyl)-2-[[(E)-4-(dipropylamino)-2-methyl-4-oxobut-2-enoyl]amino]-1-hydroxypropyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5R)-2-(cyclohexyloxymethyl)-5-[(1S,2S)-3-(3,5-difluorophenyl)-2-[[(E)-4-(dipropylamino)-2-methyl-4-oxobut-2-enoyl]amino]-1-hydroxypropyl]morpholine-4-carboxylate
PubChem CID58972249
Molecular FormulaC36H55F2N3O7
Molecular Weight679.85 g/mol
Exact Mass679.40
IUPAC Nametert-butyl (2R,5R)-2-(cyclohexyloxymethyl)-5-[(1S,2S)-3-(3,5-difluorophenyl)-2-[[(E)-4-(dipropylamino)-2-methyl-4-oxobut-2-enoyl]amino]-1-hydroxypropyl]morpholine-4-carboxylate
SMILESCCCN(CCC)C(=O)/C=C(\C)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CO[C@@H](COC2CCCCC2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C36H55F2N3O7/c1-7-14-40(15-8-2)32(42)16-24(3)34(44)39-30(19-25-17-26(37)20-27(38)18-25)33(43)31-23-47-29(22-46-28-12-10-9-11-13-28)21-41(31)35(45)48-36(4,5)6/h16-18,20,28-31,33,43H,7-15,19,21-23H2,1-6H3,(H,39,44)/b24-16+/t29-,30+,31-,33+/m1/s1
InChIKeyOIUVOPLQYNSWCG-OZSBAUHRSA-N
XLogP5.30
TPSA117.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.85
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl (2R,5R)-2-(cyclohexyloxymethyl)-5-[(1S,2S)-3-(3,5-difluorophenyl)-2-[[(E)-4-(dipropylamino)-2-methyl-4-oxobut-2-enoyl]amino]-1-hydroxypropyl]morpholine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 5-[(1S,2S)-2-acetamido-3-(3,5-difluorophenyl)-1-hydroxypropyl]-2-ethoxymorpholine-4-carboxylate
CID 68558817
tert-butyl (2R,3S,5R)-2-(cyclohexylmethoxy)-5-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-(3-methoxypropanoylamino)propyl]-3-methylmorpholine-4-carboxylate
CID 68560959
tert-butyl (2R,5R)-5-[(1S,2S)-2-acetamido-3-(3,5-dimethylphenyl)-1-hydroxypropyl]-2-(2,2-dimethylpropoxy)morpholine-4-carboxylate
CID 154065980
tert-butyl (2R,4R)-4-butoxy-2-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[(1-phenylmethoxycarbonylazetidine-3-carbonyl)amino]propyl]pyrrolidine-1-carboxylate
CID 70336406
tert-butyl (2S)-2-[(1S,2R)-2-amino-3-(3,5-difluorophenyl)-1-hydroxypropyl]pyrrolidine-1-carboxylate
CID 142698275
tert-butyl 2-(2-cyclohexylethyl)-5-formylmorpholine-4-carboxylate
CID 87496777
tert-butyl 3-[3-[[(3S,4S)-5-(3,5-difluorophenyl)-4-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-3-hydroxypentyl]amino]-3-oxopropyl]piperidine-1-carboxylate
CID 10439809
tert-butyl N-[6-[[(3S,4S)-5-(3,5-difluorophenyl)-4-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-3-hydroxypentyl]amino]-6-oxohexyl]carbamate
CID 10055416
tert-butyl 2-(2-cyclohexylethyl)-5-[2-(dibenzylamino)-3-(3,5-difluorophenyl)-3-phenylmethoxypropyl]morpholine-4-carboxylate
CID 68990705
tert-butyl N-[4-[[(3S,4S)-5-(3,5-difluorophenyl)-4-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-3-hydroxypentyl]amino]-4-oxobutyl]carbamate
CID 10032324
2-bromo-5-(bromomethyl)pyridine;2-bromo-5-(phenoxymethyl)pyridine;1-N-[(1R,2S)-1-[5-(cyclohexyloxymethyl)piperidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 160776303
tert-butyl N-[2-[[5-(3,5-difluorophenyl)-4-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-3-hydroxypentyl]amino]-2-oxoethyl]-N-methylcarbamate
CID 71169073

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5R)-2-(cyclohexyloxymethyl)-5-[(1S,2S)-3-(3,5-difluorophenyl)-2-[[(E)-4-(dipropylamino)-2-methyl-4-oxobut-2-enoyl]amino]-1-hydroxypropyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl (2R,5R)-2-(cyclohexyloxymethyl)-5-[(1S,2S)-3-(3,5-difluorophenyl)-2-[[(E)-4-(dipropylamino)-2-methyl-4-oxobut-2-enoyl]amino]-1-hydroxypropyl]morpholine-4-carboxylate (CID 58972249) is tert-butyl (2R,5R)-2-(cyclohexyloxymethyl)-5-[(1S,2S)-3-(3,5-difluorophenyl)-2-[[(E)-4-(dipropylamino)-2-methyl-4-oxobut-2-enoyl]amino]-1-hydroxypropyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (2R,5R)-2-(cyclohexyloxymethyl)-5-[(1S,2S)-3-(3,5-difluorophenyl)-2-[[(E)-4-(dipropylamino)-2-methyl-4-oxobut-2-enoyl]amino]-1-hydroxypropyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl (2R,5R)-2-(cyclohexyloxymethyl)-5-[(1S,2S)-3-(3,5-difluorophenyl)-2-[[(E)-4-(dipropylamino)-2-methyl-4-oxobut-2-enoyl]amino]-1-hydroxypropyl]morpholine-4-carboxylate is CCCN(CCC)C(=O)/C=C(\C)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CO[C@@H](COC2CCCCC2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,5R)-2-(cyclohexyloxymethyl)-5-[(1S,2S)-3-(3,5-difluorophenyl)-2-[[(E)-4-(dipropylamino)-2-methyl-4-oxobut-2-enoyl]amino]-1-hydroxypropyl]morpholine-4-carboxylate?
The InChIKey is OIUVOPLQYNSWCG-OZSBAUHRSA-N. The full InChI is InChI=1S/C36H55F2N3O7/c1-7-14-40(15-8-2)32(42)16-24(3)34(44)39-30(19-25-17-26(37)20-27(38)18-25)33(43)31-23-47-29(22-46-28-12-10-9-11-13-28)21-41(31)35(45)48-36(4,5)6/h16-18,20,28-31,33,43H,7-15,19,21-23H2,1-6H3,(H,39,44)/b24-16+/t29-,30+,31-,33+/m1/s1.
What are the key properties of tert-butyl (2R,5R)-2-(cyclohexyloxymethyl)-5-[(1S,2S)-3-(3,5-difluorophenyl)-2-[[(E)-4-(dipropylamino)-2-methyl-4-oxobut-2-enoyl]amino]-1-hydroxypropyl]morpholine-4-carboxylate?
tert-butyl (2R,5R)-2-(cyclohexyloxymethyl)-5-[(1S,2S)-3-(3,5-difluorophenyl)-2-[[(E)-4-(dipropylamino)-2-methyl-4-oxobut-2-enoyl]amino]-1-hydroxypropyl]morpholine-4-carboxylate has a molecular weight of 679.85 g/mol, XLogP of 5.30, 14 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-(cyclohexyloxymethyl)-5-[(1S,2S)-3-(3,5-difluorophenyl)-2-[[(E)-4-(dipropylamino)-2-methyl-4-oxobut-2-enoyl]amino]-1-hydroxypropyl]morpholine-4-carboxylate is sourced from PubChem (CID 58972249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).