tert-butyl 4-[4-oxo-4-[[(3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]amino]butanoyl]piperazine-1-carboxylate

C47H57N3O9 — CID 166176905

IUPACtert-butyl 4-[4-oxo-4-[[(3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]amino]butanoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)CCC(=O)N[C@H]2C(OCc3ccccc3)O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)CC1
InChIInChI=1S/C47H57N3O9/c1-47(2,3)59-46(53)50-28-26-49(27-29-50)41(52)25-24-40(51)48-42-44(56-32-37-20-12-6-13-21-37)43(55-31-36-18-10-5-11-19-36)39(34-54-30-35-16-8-4-9-17-35)58-45(42)57-33-38-22-14-7-15-23-38/h4-23,39,42-45H,24-34H2,1-3H3,(H,48,51)/t39-,42-,43-,44-,45?/m1/s1
InChIKeyXNJMUKOUOQCQAV-UXNWKBKMSA-N
MW807.99 g/mol
LogP6.66
Rot. Bonds17

About tert-butyl 4-[4-oxo-4-[[(3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]amino]butanoyl]piperazine-1-carboxylate

tert-butyl 4-[4-oxo-4-[[(3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]amino]butanoyl]piperazine-1-carboxylate (PubChem CID 166176905) has the molecular formula C47H57N3O9 and a molecular weight of 807.99 g/mol. Its IUPAC name is tert-butyl 4-[4-oxo-4-[[(3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]amino]butanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-oxo-4-[[(3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]amino]butanoyl]piperazine-1-carboxylate
PubChem CID166176905
Molecular FormulaC47H57N3O9
Molecular Weight807.99 g/mol
Exact Mass807.41
IUPAC Nametert-butyl 4-[4-oxo-4-[[(3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]amino]butanoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)CCC(=O)N[C@H]2C(OCc3ccccc3)O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)CC1
InChIInChI=1S/C47H57N3O9/c1-47(2,3)59-46(53)50-28-26-49(27-29-50)41(52)25-24-40(51)48-42-44(56-32-37-20-12-6-13-21-37)43(55-31-36-18-10-5-11-19-36)39(34-54-30-35-16-8-4-9-17-35)58-45(42)57-33-38-22-14-7-15-23-38/h4-23,39,42-45H,24-34H2,1-3H3,(H,48,51)/t39-,42-,43-,44-,45?/m1/s1
InChIKeyXNJMUKOUOQCQAV-UXNWKBKMSA-N
XLogP6.66
TPSA125.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.99
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[4-oxo-4-[[(3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]amino]butanoyl]piperazine-1-carboxylate with MolForge

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Related Compounds

benzyl (4R)-4-[[(2S)-2-[[(2R)-2-[[(2R,4aR,6S,7R,8R,8aS)-7-azido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoate
CID 168278550
benzyl (4R)-4-[[(2S)-2-[[(2R)-2-[[(4aR,6S,7R,8R,8aS)-7-acetamido-2,2-dimethyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoate
CID 15574460
methyl (2S)-4-methyl-2-[[(2S)-3-methyl-2-[3-[[(2R,3R,4S,5R,6R)-6-[3-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]propoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]propanoylamino]butanoyl]amino]pentanoate
CID 56935350
alpha-D-Glucopyranose, 2-(acetylamino)-2-deoxy-6-O-(triphenylmethyl)-, 1,3,4-triacetate
CID 2817438
benzyl (4R)-4-[[(2S)-2-[[(2R)-2-[[(2R,4aR,6S,7R,8R,8aS)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoate
CID 172469941
[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-6-prop-2-enoxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 11273307
methyl (2S)-4-methyl-2-[[(2S)-3-methyl-2-[3-[[(2R,3R,4S,5R,6R)-6-[2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]ethoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]propanoylamino]butanoyl]amino]pentanoate
CID 118712393
(2S,3S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-methyl-N-[(2S,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]pentanamide
CID 118730447
(2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-phenyl-N-[(2S,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propanamide
CID 118730448
(2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-methyl-N-[(2S,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]butanamide
CID 118730449
(2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-N-[(2S,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propanamide
CID 118730450
(2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-4-methyl-N-[(2S,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]pentanamide
CID 118730452

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-oxo-4-[[(3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]amino]butanoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-oxo-4-[[(3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]amino]butanoyl]piperazine-1-carboxylate (CID 166176905) is tert-butyl 4-[4-oxo-4-[[(3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]amino]butanoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-oxo-4-[[(3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]amino]butanoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-oxo-4-[[(3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]amino]butanoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)CCC(=O)N[C@H]2C(OCc3ccccc3)O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-[4-oxo-4-[[(3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]amino]butanoyl]piperazine-1-carboxylate?
The InChIKey is XNJMUKOUOQCQAV-UXNWKBKMSA-N. The full InChI is InChI=1S/C47H57N3O9/c1-47(2,3)59-46(53)50-28-26-49(27-29-50)41(52)25-24-40(51)48-42-44(56-32-37-20-12-6-13-21-37)43(55-31-36-18-10-5-11-19-36)39(34-54-30-35-16-8-4-9-17-35)58-45(42)57-33-38-22-14-7-15-23-38/h4-23,39,42-45H,24-34H2,1-3H3,(H,48,51)/t39-,42-,43-,44-,45?/m1/s1.
What are the key properties of tert-butyl 4-[4-oxo-4-[[(3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]amino]butanoyl]piperazine-1-carboxylate?
tert-butyl 4-[4-oxo-4-[[(3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]amino]butanoyl]piperazine-1-carboxylate has a molecular weight of 807.99 g/mol, XLogP of 6.66, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-oxo-4-[[(3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]amino]butanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 166176905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).