tert-butyl (2S)-2-[[2-[(2S,3S,4R,5R,6S)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)-1-prop-2-enylpiperidin-2-yl]acetyl]amino]-3-phenylpropanoate

C45H54N2O7 — CID 101367203

IUPACtert-butyl (2S)-2-[[2-[(2S,3S,4R,5R,6S)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)-1-prop-2-enylpiperidin-2-yl]acetyl]amino]-3-phenylpropanoate
SMILESC=CCN1[C@@H](CC(=O)N[C@@H](Cc2ccccc2)C(=O)OC(C)(C)C)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1CO
InChIInChI=1S/C45H54N2O7/c1-5-26-47-38(28-40(49)46-37(44(50)54-45(2,3)4)27-33-18-10-6-11-19-33)41(51-30-34-20-12-7-13-21-34)43(53-32-36-24-16-9-17-25-36)42(39(47)29-48)52-31-35-22-14-8-15-23-35/h5-25,37-39,41-43,48H,1,26-32H2,2-4H3,(H,46,49)/t37-,38-,39-,41-,42+,43+/m0/s1
InChIKeyWKWRBYUNDMDOSP-HKIIEYDPSA-N
MW734.93 g/mol
LogP6.43
Rot. Bonds18

About tert-butyl (2S)-2-[[2-[(2S,3S,4R,5R,6S)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)-1-prop-2-enylpiperidin-2-yl]acetyl]amino]-3-phenylpropanoate

tert-butyl (2S)-2-[[2-[(2S,3S,4R,5R,6S)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)-1-prop-2-enylpiperidin-2-yl]acetyl]amino]-3-phenylpropanoate (PubChem CID 101367203) has the molecular formula C45H54N2O7 and a molecular weight of 734.93 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[2-[(2S,3S,4R,5R,6S)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)-1-prop-2-enylpiperidin-2-yl]acetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[2-[(2S,3S,4R,5R,6S)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)-1-prop-2-enylpiperidin-2-yl]acetyl]amino]-3-phenylpropanoate
PubChem CID101367203
Molecular FormulaC45H54N2O7
Molecular Weight734.93 g/mol
Exact Mass734.39
IUPAC Nametert-butyl (2S)-2-[[2-[(2S,3S,4R,5R,6S)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)-1-prop-2-enylpiperidin-2-yl]acetyl]amino]-3-phenylpropanoate
SMILESC=CCN1[C@@H](CC(=O)N[C@@H](Cc2ccccc2)C(=O)OC(C)(C)C)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1CO
InChIInChI=1S/C45H54N2O7/c1-5-26-47-38(28-40(49)46-37(44(50)54-45(2,3)4)27-33-18-10-6-11-19-33)41(51-30-34-20-12-7-13-21-34)43(53-32-36-24-16-9-17-25-36)42(39(47)29-48)52-31-35-22-14-8-15-23-35/h5-25,37-39,41-43,48H,1,26-32H2,2-4H3,(H,46,49)/t37-,38-,39-,41-,42+,43+/m0/s1
InChIKeyWKWRBYUNDMDOSP-HKIIEYDPSA-N
XLogP6.43
TPSA106.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.93
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-2-[[2-[(2S,3S,4R,5R,6S)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)-1-prop-2-enylpiperidin-2-yl]acetyl]amino]-3-phenylpropanoate with MolForge

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Related Compounds

tert-butyl (2S)-3-phenyl-2-(prop-2-enylamino)propanoate
CID 102580746
tert-butyl 2-acetamido-3-phenylpropanoate
CID 70959830
tert-butyl 3-(4-formylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 57194573
tert-butyl 4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]carbamoyl]piperazine-1-carboxylate
CID 14723522
tert-butyl (2S)-2-[[2-(2,3-dihydro-1H-inden-2-ylamino)acetyl]amino]-3-phenylpropanoate;oxalic acid
CID 70445877
tert-butyl (2S)-3-phenyl-2-[[2-(pyridin-2-ylmethylamino)acetyl]amino]propanoate
CID 68875721
tert-butyl (2S)-2-[3-(4-methylmorpholin-4-ium-4-yl)but-3-enoylamino]-3-phenylpropanoate
CID 176967044
tert-butyl (2R)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 11130916
tert-butyl (2S)-2-[(3-oxo-3-prop-2-enoxypropyl)amino]-3-phenylpropanoate
CID 11348180
tert-butyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate
CID 3103082
tert-butyl 3-(6-ethenyl-3-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 70313085
tert-butyl (2R)-2-(hydroxyamino)-3-phenylpropanoate;oxalic acid
CID 46867571

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[2-[(2S,3S,4R,5R,6S)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)-1-prop-2-enylpiperidin-2-yl]acetyl]amino]-3-phenylpropanoate?
The IUPAC name of tert-butyl (2S)-2-[[2-[(2S,3S,4R,5R,6S)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)-1-prop-2-enylpiperidin-2-yl]acetyl]amino]-3-phenylpropanoate (CID 101367203) is tert-butyl (2S)-2-[[2-[(2S,3S,4R,5R,6S)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)-1-prop-2-enylpiperidin-2-yl]acetyl]amino]-3-phenylpropanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[2-[(2S,3S,4R,5R,6S)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)-1-prop-2-enylpiperidin-2-yl]acetyl]amino]-3-phenylpropanoate?
The canonical SMILES for tert-butyl (2S)-2-[[2-[(2S,3S,4R,5R,6S)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)-1-prop-2-enylpiperidin-2-yl]acetyl]amino]-3-phenylpropanoate is C=CCN1[C@@H](CC(=O)N[C@@H](Cc2ccccc2)C(=O)OC(C)(C)C)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1CO.
What is the InChIKey of tert-butyl (2S)-2-[[2-[(2S,3S,4R,5R,6S)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)-1-prop-2-enylpiperidin-2-yl]acetyl]amino]-3-phenylpropanoate?
The InChIKey is WKWRBYUNDMDOSP-HKIIEYDPSA-N. The full InChI is InChI=1S/C45H54N2O7/c1-5-26-47-38(28-40(49)46-37(44(50)54-45(2,3)4)27-33-18-10-6-11-19-33)41(51-30-34-20-12-7-13-21-34)43(53-32-36-24-16-9-17-25-36)42(39(47)29-48)52-31-35-22-14-8-15-23-35/h5-25,37-39,41-43,48H,1,26-32H2,2-4H3,(H,46,49)/t37-,38-,39-,41-,42+,43+/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[2-[(2S,3S,4R,5R,6S)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)-1-prop-2-enylpiperidin-2-yl]acetyl]amino]-3-phenylpropanoate?
tert-butyl (2S)-2-[[2-[(2S,3S,4R,5R,6S)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)-1-prop-2-enylpiperidin-2-yl]acetyl]amino]-3-phenylpropanoate has a molecular weight of 734.93 g/mol, XLogP of 6.43, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[2-[(2S,3S,4R,5R,6S)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)-1-prop-2-enylpiperidin-2-yl]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 101367203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).