tert-butyl (2S,3S)-2-[(2S)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-oxopiperidine-1-carboxylate;(5S,6S)-5-hydroxy-6-[(2S)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]piperidin-2-one

C54H86N2O14 — CID 158637185

IUPACtert-butyl (2S,3S)-2-[(2S)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-oxopiperidine-1-carboxylate;(5S,6S)-5-hydroxy-6-[(2S)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]piperidin-2-one
SMILESCOCCCOc1cc(C[C@@H](C[C@@H]2NC(=O)CC[C@@H]2O)C(C)C)ccc1OC.COCCCOc1cc(C[C@@H](C[C@H]2[C@@H](OC(=O)OC(C)(C)C)CCC(=O)N2C(=O)OC(C)(C)C)C(C)C)ccc1OC
InChIInChI=1S/C32H51NO9.C22H35NO5/c1-21(2)23(18-22-12-13-26(38-10)27(19-22)39-17-11-16-37-9)20-24-25(40-30(36)42-32(6,7)8)14-15-28(34)33(24)29(35)41-31(3,4)5;1-15(2)17(14-18-19(24)7-9-22(25)23-18)12-16-6-8-20(27-4)21(13-16)28-11-5-10-26-3/h12-13,19,21,23-25H,11,14-18,20H2,1-10H3;6,8,13,15,17-19,24H,5,7,9-12,14H2,1-4H3,(H,23,25)/t23-,24-,25-;17-,18-,19-/m00/s1
InChIKeyHZXMAYFDELCKNM-PDFDKOGFSA-N
MW987.28 g/mol
LogP9.52
Rot. Bonds23

About tert-butyl (2S,3S)-2-[(2S)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-oxopiperidine-1-carboxylate;(5S,6S)-5-hydroxy-6-[(2S)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]piperidin-2-one

tert-butyl (2S,3S)-2-[(2S)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-oxopiperidine-1-carboxylate;(5S,6S)-5-hydroxy-6-[(2S)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]piperidin-2-one (PubChem CID 158637185) has the molecular formula C54H86N2O14 and a molecular weight of 987.28 g/mol. Its IUPAC name is tert-butyl (2S,3S)-2-[(2S)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-oxopiperidine-1-carboxylate;(5S,6S)-5-hydroxy-6-[(2S)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]piperidin-2-one.

Molecular Properties

Compound Nametert-butyl (2S,3S)-2-[(2S)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-oxopiperidine-1-carboxylate;(5S,6S)-5-hydroxy-6-[(2S)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]piperidin-2-one
PubChem CID158637185
Molecular FormulaC54H86N2O14
Molecular Weight987.28 g/mol
Exact Mass986.61
IUPAC Nametert-butyl (2S,3S)-2-[(2S)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-oxopiperidine-1-carboxylate;(5S,6S)-5-hydroxy-6-[(2S)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]piperidin-2-one
SMILESCOCCCOc1cc(C[C@@H](C[C@@H]2NC(=O)CC[C@@H]2O)C(C)C)ccc1OC.COCCCOc1cc(C[C@@H](C[C@H]2[C@@H](OC(=O)OC(C)(C)C)CCC(=O)N2C(=O)OC(C)(C)C)C(C)C)ccc1OC
InChIInChI=1S/C32H51NO9.C22H35NO5/c1-21(2)23(18-22-12-13-26(38-10)27(19-22)39-17-11-16-37-9)20-24-25(40-30(36)42-32(6,7)8)14-15-28(34)33(24)29(35)41-31(3,4)5;1-15(2)17(14-18-19(24)7-9-22(25)23-18)12-16-6-8-20(27-4)21(13-16)28-11-5-10-26-3/h12-13,19,21,23-25H,11,14-18,20H2,1-10H3;6,8,13,15,17-19,24H,5,7,9-12,14H2,1-4H3,(H,23,25)/t23-,24-,25-;17-,18-,19-/m00/s1
InChIKeyHZXMAYFDELCKNM-PDFDKOGFSA-N
XLogP9.52
TPSA186.85 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500987.28
LogP ≤ 59.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze tert-butyl (2S,3S)-2-[(2S)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-oxopiperidine-1-carboxylate;(5S,6S)-5-hydroxy-6-[(2S)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]piperidin-2-one with MolForge

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Related Compounds

prop-1-en-2-yl (2S,3S)-2-[2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-oxo-5-propan-2-ylidenepiperidine-1-carboxylate
CID 89018195
1-O-tert-butyl 3-O-ethyl 4-[(2R)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]pyrrolidine-1,3-dicarboxylate
CID 68913376
tert-butyl 2-amino-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methylhexanoate
CID 68775665
tert-butyl (3R,4S)-3-[[cyclopropyl-(5-methylpyrazine-2-carbonyl)amino]methyl]-4-[2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]pyrrolidine-1-carboxylate
CID 68994876
tert-butyl N-[(2S,4S)-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-oxohexan-2-yl]carbamate
CID 11590225
tert-butyl N-[(1S,3S)-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate
CID 11649505
7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid
CID 123378037
4-[(2R)-2-(bromomethyl)-3-methylbutyl]-1-methoxy-2-(3-methoxypropoxy)benzene
CID 11325823
ethane;(3R,5R)-3-ethyl-5-hydroxy-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-9-methyldecan-2-one;(1R)-2-methylcyclopentan-1-ol
CID 143053858
7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnon-4-enoic acid
CID 67991948
tert-butyl N-[(2S,4S)-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-1-(methoxymethylamino)-5-methyl-1-oxohexan-2-yl]carbamate
CID 96866245
ethyl 4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 67721975

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-2-[(2S)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-oxopiperidine-1-carboxylate;(5S,6S)-5-hydroxy-6-[(2S)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]piperidin-2-one?
The IUPAC name of tert-butyl (2S,3S)-2-[(2S)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-oxopiperidine-1-carboxylate;(5S,6S)-5-hydroxy-6-[(2S)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]piperidin-2-one (CID 158637185) is tert-butyl (2S,3S)-2-[(2S)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-oxopiperidine-1-carboxylate;(5S,6S)-5-hydroxy-6-[(2S)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]piperidin-2-one.
What is the SMILES notation for tert-butyl (2S,3S)-2-[(2S)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-oxopiperidine-1-carboxylate;(5S,6S)-5-hydroxy-6-[(2S)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]piperidin-2-one?
The canonical SMILES for tert-butyl (2S,3S)-2-[(2S)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-oxopiperidine-1-carboxylate;(5S,6S)-5-hydroxy-6-[(2S)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]piperidin-2-one is COCCCOc1cc(C[C@@H](C[C@@H]2NC(=O)CC[C@@H]2O)C(C)C)ccc1OC.COCCCOc1cc(C[C@@H](C[C@H]2[C@@H](OC(=O)OC(C)(C)C)CCC(=O)N2C(=O)OC(C)(C)C)C(C)C)ccc1OC.
What is the InChIKey of tert-butyl (2S,3S)-2-[(2S)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-oxopiperidine-1-carboxylate;(5S,6S)-5-hydroxy-6-[(2S)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]piperidin-2-one?
The InChIKey is HZXMAYFDELCKNM-PDFDKOGFSA-N. The full InChI is InChI=1S/C32H51NO9.C22H35NO5/c1-21(2)23(18-22-12-13-26(38-10)27(19-22)39-17-11-16-37-9)20-24-25(40-30(36)42-32(6,7)8)14-15-28(34)33(24)29(35)41-31(3,4)5;1-15(2)17(14-18-19(24)7-9-22(25)23-18)12-16-6-8-20(27-4)21(13-16)28-11-5-10-26-3/h12-13,19,21,23-25H,11,14-18,20H2,1-10H3;6,8,13,15,17-19,24H,5,7,9-12,14H2,1-4H3,(H,23,25)/t23-,24-,25-;17-,18-,19-/m00/s1.
What are the key properties of tert-butyl (2S,3S)-2-[(2S)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-oxopiperidine-1-carboxylate;(5S,6S)-5-hydroxy-6-[(2S)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]piperidin-2-one?
tert-butyl (2S,3S)-2-[(2S)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-oxopiperidine-1-carboxylate;(5S,6S)-5-hydroxy-6-[(2S)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]piperidin-2-one has a molecular weight of 987.28 g/mol, XLogP of 9.52, 23 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-2-[(2S)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-oxopiperidine-1-carboxylate;(5S,6S)-5-hydroxy-6-[(2S)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]piperidin-2-one is sourced from PubChem (CID 158637185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).