tert-butyl N-[[(2R,3R,4S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-phenylmethoxycyclohexyl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]carbamate

C72H86N4O13 — CID 156903269

IUPACtert-butyl N-[[(2R,3R,4S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-phenylmethoxycyclohexyl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H]1O[C@H](O[C@H]2[C@H](OCc3ccccc3)[C@@H](O[C@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](N)[C@H]3OCc3ccccc3)[C@H](N)C[C@@H]2N)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C72H86N4O13/c1-72(2,3)89-71(77)76-40-58-64(80-43-51-29-15-6-16-30-51)67(83-46-54-35-21-9-22-36-54)68(84-47-55-37-23-10-24-38-55)70(85-58)88-62-57(74)39-56(73)61(66(62)82-45-53-33-19-8-20-34-53)87-69-65(81-44-52-31-17-7-18-32-52)60(75)63(79-42-50-27-13-5-14-28-50)59(86-69)48-78-41-49-25-11-4-12-26-49/h4-38,56-70H,39-48,73-75H2,1-3H3,(H,76,77)/t56-,57+,58-,59-,60+,61+,62-,63-,64-,65-,66-,67+,68-,69-,70-/m1/s1
InChIKeyQKLOHEBLARQONI-RRVDBYFKSA-N
MW1215.49 g/mol
LogP9.85
Rot. Bonds28

About tert-butyl N-[[(2R,3R,4S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-phenylmethoxycyclohexyl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]carbamate

tert-butyl N-[[(2R,3R,4S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-phenylmethoxycyclohexyl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]carbamate (PubChem CID 156903269) has the molecular formula C72H86N4O13 and a molecular weight of 1215.49 g/mol. Its IUPAC name is tert-butyl N-[[(2R,3R,4S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-phenylmethoxycyclohexyl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(2R,3R,4S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-phenylmethoxycyclohexyl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]carbamate
PubChem CID156903269
Molecular FormulaC72H86N4O13
Molecular Weight1215.49 g/mol
Exact Mass1214.62
IUPAC Nametert-butyl N-[[(2R,3R,4S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-phenylmethoxycyclohexyl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H]1O[C@H](O[C@H]2[C@H](OCc3ccccc3)[C@@H](O[C@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](N)[C@H]3OCc3ccccc3)[C@H](N)C[C@@H]2N)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C72H86N4O13/c1-72(2,3)89-71(77)76-40-58-64(80-43-51-29-15-6-16-30-51)67(83-46-54-35-21-9-22-36-54)68(84-47-55-37-23-10-24-38-55)70(85-58)88-62-57(74)39-56(73)61(66(62)82-45-53-33-19-8-20-34-53)87-69-65(81-44-52-31-17-7-18-32-52)60(75)63(79-42-50-27-13-5-14-28-50)59(86-69)48-78-41-49-25-11-4-12-26-49/h4-38,56-70H,39-48,73-75H2,1-3H3,(H,76,77)/t56-,57+,58-,59-,60+,61+,62-,63-,64-,65-,66-,67+,68-,69-,70-/m1/s1
InChIKeyQKLOHEBLARQONI-RRVDBYFKSA-N
XLogP9.85
TPSA217.92 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds28
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001215.49
LogP ≤ 59.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze tert-butyl N-[[(2R,3R,4S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-phenylmethoxycyclohexyl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,3S,4R,5S,6S)-4-[(2S,3R,4S,5S,6R)-4-amino-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4S,5R,6R)-6-(aminomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxycyclohexane-1,3-diamine
CID 46223123
(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane
CID 56651177
[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-3-[(2S,3R,4S,5S,6R)-3,5-dibenzoyloxy-6-(benzoyloxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]oxan-2-yl]methyl benzoate
CID 177449922
tert-butyl (2R,3S,4R,5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,4-bis(phenylmethoxy)oxolane-2-carboxylate
CID 102331957
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoic acid
CID 10604949
(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2S,3S,4R,6S)-4,6-diamino-2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxycyclohexyl]oxyoxane-3,4-diol
CID 101340205
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentanoate
CID 134839157
methyl (2R,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-phenylmethoxy-6-(phenylmethoxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 11400562
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentanoic acid
CID 11104600
2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane
CID 3665979
[(2S,3S,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 102331110
(1S,2S,3R,4S,5R,6S)-2,3,4,5-tetrakis(phenylmethoxy)-6-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxycyclohexan-1-ol
CID 101187763

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2R,3R,4S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-phenylmethoxycyclohexyl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(2R,3R,4S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-phenylmethoxycyclohexyl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]carbamate (CID 156903269) is tert-butyl N-[[(2R,3R,4S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-phenylmethoxycyclohexyl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(2R,3R,4S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-phenylmethoxycyclohexyl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(2R,3R,4S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-phenylmethoxycyclohexyl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@H]1O[C@H](O[C@H]2[C@H](OCc3ccccc3)[C@@H](O[C@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](N)[C@H]3OCc3ccccc3)[C@H](N)C[C@@H]2N)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of tert-butyl N-[[(2R,3R,4S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-phenylmethoxycyclohexyl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]carbamate?
The InChIKey is QKLOHEBLARQONI-RRVDBYFKSA-N. The full InChI is InChI=1S/C72H86N4O13/c1-72(2,3)89-71(77)76-40-58-64(80-43-51-29-15-6-16-30-51)67(83-46-54-35-21-9-22-36-54)68(84-47-55-37-23-10-24-38-55)70(85-58)88-62-57(74)39-56(73)61(66(62)82-45-53-33-19-8-20-34-53)87-69-65(81-44-52-31-17-7-18-32-52)60(75)63(79-42-50-27-13-5-14-28-50)59(86-69)48-78-41-49-25-11-4-12-26-49/h4-38,56-70H,39-48,73-75H2,1-3H3,(H,76,77)/t56-,57+,58-,59-,60+,61+,62-,63-,64-,65-,66-,67+,68-,69-,70-/m1/s1.
What are the key properties of tert-butyl N-[[(2R,3R,4S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-phenylmethoxycyclohexyl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]carbamate?
tert-butyl N-[[(2R,3R,4S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-phenylmethoxycyclohexyl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]carbamate has a molecular weight of 1215.49 g/mol, XLogP of 9.85, 28 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(2R,3R,4S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-phenylmethoxycyclohexyl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]carbamate is sourced from PubChem (CID 156903269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).