benzyl N-[(3R,4R,5R,6R)-4,5-bis[[4-(2,2-dimethylpropanoylamino)phenyl]methoxy]-6-(hydroxymethyl)-2-oxopiperidin-3-yl]carbamate

C38H48N4O8 — CID 71713711

IUPACbenzyl N-[(3R,4R,5R,6R)-4,5-bis[[4-(2,2-dimethylpropanoylamino)phenyl]methoxy]-6-(hydroxymethyl)-2-oxopiperidin-3-yl]carbamate
SMILESCC(C)(C)C(=O)Nc1ccc(CO[C@H]2[C@H](OCc3ccc(NC(=O)C(C)(C)C)cc3)[C@@H](NC(=O)OCc3ccccc3)C(=O)N[C@@H]2CO)cc1
InChIInChI=1S/C38H48N4O8/c1-37(2,3)34(45)39-27-16-12-25(13-17-27)21-48-31-29(20-43)41-33(44)30(42-36(47)50-23-24-10-8-7-9-11-24)32(31)49-22-26-14-18-28(19-15-26)40-35(46)38(4,5)6/h7-19,29-32,43H,20-23H2,1-6H3,(H,39,45)(H,40,46)(H,41,44)(H,42,47)/t29-,30-,31-,32-/m1/s1
InChIKeyZJSCFEQYYDCQDO-SEVDZJIVSA-N
MW688.82 g/mol
LogP4.91
Rot. Bonds12

About benzyl N-[(3R,4R,5R,6R)-4,5-bis[[4-(2,2-dimethylpropanoylamino)phenyl]methoxy]-6-(hydroxymethyl)-2-oxopiperidin-3-yl]carbamate

benzyl N-[(3R,4R,5R,6R)-4,5-bis[[4-(2,2-dimethylpropanoylamino)phenyl]methoxy]-6-(hydroxymethyl)-2-oxopiperidin-3-yl]carbamate (PubChem CID 71713711) has the molecular formula C38H48N4O8 and a molecular weight of 688.82 g/mol. Its IUPAC name is benzyl N-[(3R,4R,5R,6R)-4,5-bis[[4-(2,2-dimethylpropanoylamino)phenyl]methoxy]-6-(hydroxymethyl)-2-oxopiperidin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3R,4R,5R,6R)-4,5-bis[[4-(2,2-dimethylpropanoylamino)phenyl]methoxy]-6-(hydroxymethyl)-2-oxopiperidin-3-yl]carbamate
PubChem CID71713711
Molecular FormulaC38H48N4O8
Molecular Weight688.82 g/mol
Exact Mass688.35
IUPAC Namebenzyl N-[(3R,4R,5R,6R)-4,5-bis[[4-(2,2-dimethylpropanoylamino)phenyl]methoxy]-6-(hydroxymethyl)-2-oxopiperidin-3-yl]carbamate
SMILESCC(C)(C)C(=O)Nc1ccc(CO[C@H]2[C@H](OCc3ccc(NC(=O)C(C)(C)C)cc3)[C@@H](NC(=O)OCc3ccccc3)C(=O)N[C@@H]2CO)cc1
InChIInChI=1S/C38H48N4O8/c1-37(2,3)34(45)39-27-16-12-25(13-17-27)21-48-31-29(20-43)41-33(44)30(42-36(47)50-23-24-10-8-7-9-11-24)32(31)49-22-26-14-18-28(19-15-26)40-35(46)38(4,5)6/h7-19,29-32,43H,20-23H2,1-6H3,(H,39,45)(H,40,46)(H,41,44)(H,42,47)/t29-,30-,31-,32-/m1/s1
InChIKeyZJSCFEQYYDCQDO-SEVDZJIVSA-N
XLogP4.91
TPSA164.32 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.82
LogP ≤ 54.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze benzyl N-[(3R,4R,5R,6R)-4,5-bis[[4-(2,2-dimethylpropanoylamino)phenyl]methoxy]-6-(hydroxymethyl)-2-oxopiperidin-3-yl]carbamate with MolForge

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Related Compounds

benzyl N-[(2R,3S)-2-methyl-4-oxoazetidin-3-yl]carbamate
CID 70415779
benzyl N-[(2R,3R)-2-acetyl-4-oxoazetidin-3-yl]carbamate
CID 54247862
benzyl N-(2-acetyl-4-oxoazetidin-3-yl)carbamate
CID 54247861
methyl 3-[4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]propanoate
CID 67630207
benzyl N-[4-[2-(2,2-dimethylpropanoylamino)-2-oxoethyl]phenyl]carbamate
CID 67901820
(4-phenylphenyl)methyl N-[(2R,3R)-2-methyl-4-oxoazetidin-3-yl]carbamate
CID 86281418
benzyl N-(2-oxo-4-phenoxyazetidin-3-yl)carbamate
CID 54479778
benzyl N-[(2R,3S)-2-(2-bromoethoxy)-4-oxoazetidin-3-yl]carbamate
CID 15858810
benzyl N-[(3R,4S,5S,6E)-2-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethylidene)piperidin-3-yl]carbamate
CID 177403390
benzyl N-[(3S,4S)-1-tert-butyl-4-hydroxypyrrolidin-3-yl]carbamate
CID 130205686
benzyl 2-[[(2R,3R)-2-(2-methylpropyl)-4-oxoazetidin-3-yl]amino]propanoate
CID 22822744
benzyl N-[4-[[(3-amino-2,2-dimethylpropyl)-(cyclopropanecarbonyl)amino]methyl]phenyl]carbamate
CID 23933477

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3R,4R,5R,6R)-4,5-bis[[4-(2,2-dimethylpropanoylamino)phenyl]methoxy]-6-(hydroxymethyl)-2-oxopiperidin-3-yl]carbamate?
The IUPAC name of benzyl N-[(3R,4R,5R,6R)-4,5-bis[[4-(2,2-dimethylpropanoylamino)phenyl]methoxy]-6-(hydroxymethyl)-2-oxopiperidin-3-yl]carbamate (CID 71713711) is benzyl N-[(3R,4R,5R,6R)-4,5-bis[[4-(2,2-dimethylpropanoylamino)phenyl]methoxy]-6-(hydroxymethyl)-2-oxopiperidin-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(3R,4R,5R,6R)-4,5-bis[[4-(2,2-dimethylpropanoylamino)phenyl]methoxy]-6-(hydroxymethyl)-2-oxopiperidin-3-yl]carbamate?
The canonical SMILES for benzyl N-[(3R,4R,5R,6R)-4,5-bis[[4-(2,2-dimethylpropanoylamino)phenyl]methoxy]-6-(hydroxymethyl)-2-oxopiperidin-3-yl]carbamate is CC(C)(C)C(=O)Nc1ccc(CO[C@H]2[C@H](OCc3ccc(NC(=O)C(C)(C)C)cc3)[C@@H](NC(=O)OCc3ccccc3)C(=O)N[C@@H]2CO)cc1.
What is the InChIKey of benzyl N-[(3R,4R,5R,6R)-4,5-bis[[4-(2,2-dimethylpropanoylamino)phenyl]methoxy]-6-(hydroxymethyl)-2-oxopiperidin-3-yl]carbamate?
The InChIKey is ZJSCFEQYYDCQDO-SEVDZJIVSA-N. The full InChI is InChI=1S/C38H48N4O8/c1-37(2,3)34(45)39-27-16-12-25(13-17-27)21-48-31-29(20-43)41-33(44)30(42-36(47)50-23-24-10-8-7-9-11-24)32(31)49-22-26-14-18-28(19-15-26)40-35(46)38(4,5)6/h7-19,29-32,43H,20-23H2,1-6H3,(H,39,45)(H,40,46)(H,41,44)(H,42,47)/t29-,30-,31-,32-/m1/s1.
What are the key properties of benzyl N-[(3R,4R,5R,6R)-4,5-bis[[4-(2,2-dimethylpropanoylamino)phenyl]methoxy]-6-(hydroxymethyl)-2-oxopiperidin-3-yl]carbamate?
benzyl N-[(3R,4R,5R,6R)-4,5-bis[[4-(2,2-dimethylpropanoylamino)phenyl]methoxy]-6-(hydroxymethyl)-2-oxopiperidin-3-yl]carbamate has a molecular weight of 688.82 g/mol, XLogP of 4.91, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3R,4R,5R,6R)-4,5-bis[[4-(2,2-dimethylpropanoylamino)phenyl]methoxy]-6-(hydroxymethyl)-2-oxopiperidin-3-yl]carbamate is sourced from PubChem (CID 71713711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).