tert-butyl N-[2-[4-[4-[2-[bis[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]ethyl]phenyl]phenyl]ethyl]carbamate

C47H60N2O12 — CID 134560244

IUPACtert-butyl N-[2-[4-[4-[2-[bis[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]ethyl]phenyl]phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1ccc(-c2ccc(CCN(C[C@H](O)[C@@H](O)[C@@H]3OC(c4ccccc4)OC[C@H]3O)C[C@H](O)[C@@H](O)[C@@H]3OC(c4ccccc4)OC[C@H]3O)cc2)cc1
InChIInChI=1S/C47H60N2O12/c1-47(2,3)61-46(56)48-24-22-30-14-18-32(19-15-30)33-20-16-31(17-21-33)23-25-49(26-36(50)40(54)42-38(52)28-57-44(59-42)34-10-6-4-7-11-34)27-37(51)41(55)43-39(53)29-58-45(60-43)35-12-8-5-9-13-35/h4-21,36-45,50-55H,22-29H2,1-3H3,(H,48,56)/t36-,37-,38+,39+,40+,41+,42+,43+,44?,45?/m0/s1
InChIKeyDXKGWNHBONCYDK-UEFQPVQASA-N
MW845.00 g/mol
LogP3.66
Rot. Bonds17

About tert-butyl N-[2-[4-[4-[2-[bis[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]ethyl]phenyl]phenyl]ethyl]carbamate

tert-butyl N-[2-[4-[4-[2-[bis[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]ethyl]phenyl]phenyl]ethyl]carbamate (PubChem CID 134560244) has the molecular formula C47H60N2O12 and a molecular weight of 845.00 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[4-[2-[bis[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]ethyl]phenyl]phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[4-[2-[bis[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]ethyl]phenyl]phenyl]ethyl]carbamate
PubChem CID134560244
Molecular FormulaC47H60N2O12
Molecular Weight845.00 g/mol
Exact Mass844.41
IUPAC Nametert-butyl N-[2-[4-[4-[2-[bis[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]ethyl]phenyl]phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1ccc(-c2ccc(CCN(C[C@H](O)[C@@H](O)[C@@H]3OC(c4ccccc4)OC[C@H]3O)C[C@H](O)[C@@H](O)[C@@H]3OC(c4ccccc4)OC[C@H]3O)cc2)cc1
InChIInChI=1S/C47H60N2O12/c1-47(2,3)61-46(56)48-24-22-30-14-18-32(19-15-30)33-20-16-31(17-21-33)23-25-49(26-36(50)40(54)42-38(52)28-57-44(59-42)34-10-6-4-7-11-34)27-37(51)41(55)43-39(53)29-58-45(60-43)35-12-8-5-9-13-35/h4-21,36-45,50-55H,22-29H2,1-3H3,(H,48,56)/t36-,37-,38+,39+,40+,41+,42+,43+,44?,45?/m0/s1
InChIKeyDXKGWNHBONCYDK-UEFQPVQASA-N
XLogP3.66
TPSA199.87 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500845.00
LogP ≤ 53.66
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Analyze tert-butyl N-[2-[4-[4-[2-[bis[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]ethyl]phenyl]phenyl]ethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2-[bis[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]ethyl]carbamate
CID 134560241
tert-butyl N-[4-[bis[(2S,3R)-2,3-dihydroxy-3-[(2R,4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]cyclohexyl]carbamate
CID 142755301
(1R,2S)-3-[butyl-[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]-1-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propane-1,2-diol
CID 90225375
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
3-[[2,3-dihydroxy-3-(5-hydroxy-2-phenyl-1,3-dioxan-4-yl)propyl]-methylamino]-1-(5-hydroxy-2-phenyl-1,3-dioxan-4-yl)propane-1,2-diol;6-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]hexane-1,2,3,4,5-pentol
CID 160770521
tert-butyl N-[2-[4-(hydroxymethyl)phenyl]ethyl]carbamate
CID 22337080
1-[2-[3-aminoprop-1-en-2-yl(ethyl)amino]-5-[3-[bis[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]propoxy]phenyl]butan-1-one
CID 163504992
tert-butyl N-[4-[4-[2-[bis[(2R,3S)-2,3,4-trihydroxybutyl]amino]ethoxy]phenyl]butyl]carbamate
CID 67367671
tert-butyl N-[2-[4-(2-hydroxyethyl)phenyl]ethyl]carbamate
CID 91185994
tert-butyl N-[3-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111134350
tert-butyl N-[2-(4-pyridin-2-ylphenyl)ethyl]carbamate
CID 21027861
tert-butyl N-[2-(4-prop-1-ynylphenyl)ethyl]carbamate
CID 126716853

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[4-[2-[bis[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]ethyl]phenyl]phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[4-[2-[bis[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]ethyl]phenyl]phenyl]ethyl]carbamate (CID 134560244) is tert-butyl N-[2-[4-[4-[2-[bis[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]ethyl]phenyl]phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[4-[2-[bis[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]ethyl]phenyl]phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[4-[2-[bis[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]ethyl]phenyl]phenyl]ethyl]carbamate is CC(C)(C)OC(=O)NCCc1ccc(-c2ccc(CCN(C[C@H](O)[C@@H](O)[C@@H]3OC(c4ccccc4)OC[C@H]3O)C[C@H](O)[C@@H](O)[C@@H]3OC(c4ccccc4)OC[C@H]3O)cc2)cc1.
What is the InChIKey of tert-butyl N-[2-[4-[4-[2-[bis[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]ethyl]phenyl]phenyl]ethyl]carbamate?
The InChIKey is DXKGWNHBONCYDK-UEFQPVQASA-N. The full InChI is InChI=1S/C47H60N2O12/c1-47(2,3)61-46(56)48-24-22-30-14-18-32(19-15-30)33-20-16-31(17-21-33)23-25-49(26-36(50)40(54)42-38(52)28-57-44(59-42)34-10-6-4-7-11-34)27-37(51)41(55)43-39(53)29-58-45(60-43)35-12-8-5-9-13-35/h4-21,36-45,50-55H,22-29H2,1-3H3,(H,48,56)/t36-,37-,38+,39+,40+,41+,42+,43+,44?,45?/m0/s1.
What are the key properties of tert-butyl N-[2-[4-[4-[2-[bis[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]ethyl]phenyl]phenyl]ethyl]carbamate?
tert-butyl N-[2-[4-[4-[2-[bis[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]ethyl]phenyl]phenyl]ethyl]carbamate has a molecular weight of 845.00 g/mol, XLogP of 3.66, 17 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[4-[2-[bis[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]ethyl]phenyl]phenyl]ethyl]carbamate is sourced from PubChem (CID 134560244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).