benzyl N-benzyl-N-[2-[(2R,3R,4R,5S,6S)-4-[(2S,3R,4S,5R,6R)-5-[(3-hydroxy-3-methylbutanoyl)amino]-3-methoxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-6-methyl-3,5-bis(phenylmethoxy)oxan-2-yl]oxyethyl]carbamate

C56H68N2O12 — CID 53469490

IUPACbenzyl N-benzyl-N-[2-[(2R,3R,4R,5S,6S)-4-[(2S,3R,4S,5R,6R)-5-[(3-hydroxy-3-methylbutanoyl)amino]-3-methoxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-6-methyl-3,5-bis(phenylmethoxy)oxan-2-yl]oxyethyl]carbamate
SMILESCO[C@H]1[C@H](O[C@@H]2[C@@H](OCc3ccccc3)[C@H](C)O[C@@H](OCCN(Cc3ccccc3)C(=O)OCc3ccccc3)[C@@H]2OCc2ccccc2)O[C@H](C)[C@@H](NC(=O)CC(C)(C)O)[C@@H]1OCc1ccccc1
InChIInChI=1S/C56H68N2O12/c1-39-47(57-46(59)33-56(3,4)61)49(65-36-43-25-15-8-16-26-43)51(62-5)54(68-39)70-50-48(64-35-42-23-13-7-14-24-42)40(2)69-53(52(50)66-37-44-27-17-9-18-28-44)63-32-31-58(34-41-21-11-6-12-22-41)55(60)67-38-45-29-19-10-20-30-45/h6-30,39-40,47-54,61H,31-38H2,1-5H3,(H,57,59)/t39-,40+,47-,48+,49+,50-,51-,52-,53-,54+/m1/s1
InChIKeyMQJFSPYBOPXJGL-VIDYMCKSSA-N
MW961.16 g/mol
LogP8.13
Rot. Bonds23

About benzyl N-benzyl-N-[2-[(2R,3R,4R,5S,6S)-4-[(2S,3R,4S,5R,6R)-5-[(3-hydroxy-3-methylbutanoyl)amino]-3-methoxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-6-methyl-3,5-bis(phenylmethoxy)oxan-2-yl]oxyethyl]carbamate

benzyl N-benzyl-N-[2-[(2R,3R,4R,5S,6S)-4-[(2S,3R,4S,5R,6R)-5-[(3-hydroxy-3-methylbutanoyl)amino]-3-methoxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-6-methyl-3,5-bis(phenylmethoxy)oxan-2-yl]oxyethyl]carbamate (PubChem CID 53469490) has the molecular formula C56H68N2O12 and a molecular weight of 961.16 g/mol. Its IUPAC name is benzyl N-benzyl-N-[2-[(2R,3R,4R,5S,6S)-4-[(2S,3R,4S,5R,6R)-5-[(3-hydroxy-3-methylbutanoyl)amino]-3-methoxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-6-methyl-3,5-bis(phenylmethoxy)oxan-2-yl]oxyethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-benzyl-N-[2-[(2R,3R,4R,5S,6S)-4-[(2S,3R,4S,5R,6R)-5-[(3-hydroxy-3-methylbutanoyl)amino]-3-methoxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-6-methyl-3,5-bis(phenylmethoxy)oxan-2-yl]oxyethyl]carbamate
PubChem CID53469490
Molecular FormulaC56H68N2O12
Molecular Weight961.16 g/mol
Exact Mass960.48
IUPAC Namebenzyl N-benzyl-N-[2-[(2R,3R,4R,5S,6S)-4-[(2S,3R,4S,5R,6R)-5-[(3-hydroxy-3-methylbutanoyl)amino]-3-methoxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-6-methyl-3,5-bis(phenylmethoxy)oxan-2-yl]oxyethyl]carbamate
SMILESCO[C@H]1[C@H](O[C@@H]2[C@@H](OCc3ccccc3)[C@H](C)O[C@@H](OCCN(Cc3ccccc3)C(=O)OCc3ccccc3)[C@@H]2OCc2ccccc2)O[C@H](C)[C@@H](NC(=O)CC(C)(C)O)[C@@H]1OCc1ccccc1
InChIInChI=1S/C56H68N2O12/c1-39-47(57-46(59)33-56(3,4)61)49(65-36-43-25-15-8-16-26-43)51(62-5)54(68-39)70-50-48(64-35-42-23-13-7-14-24-42)40(2)69-53(52(50)66-37-44-27-17-9-18-28-44)63-32-31-58(34-41-21-11-6-12-22-41)55(60)67-38-45-29-19-10-20-30-45/h6-30,39-40,47-54,61H,31-38H2,1-5H3,(H,57,59)/t39-,40+,47-,48+,49+,50-,51-,52-,53-,54+/m1/s1
InChIKeyMQJFSPYBOPXJGL-VIDYMCKSSA-N
XLogP8.13
TPSA152.71 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500961.16
LogP ≤ 58.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze benzyl N-benzyl-N-[2-[(2R,3R,4R,5S,6S)-4-[(2S,3R,4S,5R,6R)-5-[(3-hydroxy-3-methylbutanoyl)amino]-3-methoxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-6-methyl-3,5-bis(phenylmethoxy)oxan-2-yl]oxyethyl]carbamate with MolForge

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Related Compounds

N-[(2R,3R,4S,5R,6S)-6-[(2S,3R,4R,5S,6S)-2-[(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-phenylmethoxyoxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-5-methoxy-2-methyl-4-phenylmethoxyoxan-3-yl]-3-hydroxy-3-methylbutanamide
CID 16751016
benzyl N-[5-[(2R,4R,5S)-3-acetamido-4,6-dimethyl-5-phenylmethoxyoxan-2-yl]oxypentyl]-N-benzylcarbamate
CID 161101458
(2S,3R,4R,5S,6S)-3,4-dimethoxy-2-[(2S,3R,4R,5S,6S)-4-methoxy-6-methyl-5-phenylmethoxy-2-[(2S,3S,4R,5R,6R)-4,5,6-trimethoxy-2-methyloxan-3-yl]oxyoxan-3-yl]oxy-6-methyl-5-phenylmethoxyoxane
CID 10259312
methyl (3R,4R,6S)-3-[(2S,5R,6S)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxy-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-4-hydroxy-5-methyloxane-2-carboxylate
CID 158182072
(2R,3R,4R,5S,6S)-2,4,5-trimethoxy-6-methyl-3-phenylmethoxyoxane
CID 11500331
[(2R,4S,5S)-2-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-6-ethyl-5-hydroxy-4-methyloxan-3-yl] benzoate
CID 122579205
methyl (3S,4S,6R)-5-benzoyloxy-6-[(3S,4S,6R)-5-benzoyloxy-6-[(3S,4R,6S)-6-[(3R,4R,6S)-6-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-4,5-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-methyl-3-[(2R,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane-2-carboxylate
CID 158303875
(2R,3R,4S,5R)-5-methoxy-2-methyl-4,6-bis(phenylmethoxy)oxan-3-amine
CID 71313766
benzyl N-[6-[[(4aR,6R,7R,8S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]hexyl]-N-benzylcarbamate
CID 10985588
(3R,6S)-5-methoxy-2-methyl-6-[(3S,6S)-2-methyl-6-methylsulfanyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxyoxan-3-amine
CID 134831113
4-[6-[(3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyhexylcarbamoyl]benzoic acid
CID 102014544
methyl 9-[(2R,3R,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-phenylmethoxyoxan-2-yl]oxynonanoate
CID 177495514

Frequently Asked Questions

What is the IUPAC name of benzyl N-benzyl-N-[2-[(2R,3R,4R,5S,6S)-4-[(2S,3R,4S,5R,6R)-5-[(3-hydroxy-3-methylbutanoyl)amino]-3-methoxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-6-methyl-3,5-bis(phenylmethoxy)oxan-2-yl]oxyethyl]carbamate?
The IUPAC name of benzyl N-benzyl-N-[2-[(2R,3R,4R,5S,6S)-4-[(2S,3R,4S,5R,6R)-5-[(3-hydroxy-3-methylbutanoyl)amino]-3-methoxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-6-methyl-3,5-bis(phenylmethoxy)oxan-2-yl]oxyethyl]carbamate (CID 53469490) is benzyl N-benzyl-N-[2-[(2R,3R,4R,5S,6S)-4-[(2S,3R,4S,5R,6R)-5-[(3-hydroxy-3-methylbutanoyl)amino]-3-methoxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-6-methyl-3,5-bis(phenylmethoxy)oxan-2-yl]oxyethyl]carbamate.
What is the SMILES notation for benzyl N-benzyl-N-[2-[(2R,3R,4R,5S,6S)-4-[(2S,3R,4S,5R,6R)-5-[(3-hydroxy-3-methylbutanoyl)amino]-3-methoxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-6-methyl-3,5-bis(phenylmethoxy)oxan-2-yl]oxyethyl]carbamate?
The canonical SMILES for benzyl N-benzyl-N-[2-[(2R,3R,4R,5S,6S)-4-[(2S,3R,4S,5R,6R)-5-[(3-hydroxy-3-methylbutanoyl)amino]-3-methoxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-6-methyl-3,5-bis(phenylmethoxy)oxan-2-yl]oxyethyl]carbamate is CO[C@H]1[C@H](O[C@@H]2[C@@H](OCc3ccccc3)[C@H](C)O[C@@H](OCCN(Cc3ccccc3)C(=O)OCc3ccccc3)[C@@H]2OCc2ccccc2)O[C@H](C)[C@@H](NC(=O)CC(C)(C)O)[C@@H]1OCc1ccccc1.
What is the InChIKey of benzyl N-benzyl-N-[2-[(2R,3R,4R,5S,6S)-4-[(2S,3R,4S,5R,6R)-5-[(3-hydroxy-3-methylbutanoyl)amino]-3-methoxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-6-methyl-3,5-bis(phenylmethoxy)oxan-2-yl]oxyethyl]carbamate?
The InChIKey is MQJFSPYBOPXJGL-VIDYMCKSSA-N. The full InChI is InChI=1S/C56H68N2O12/c1-39-47(57-46(59)33-56(3,4)61)49(65-36-43-25-15-8-16-26-43)51(62-5)54(68-39)70-50-48(64-35-42-23-13-7-14-24-42)40(2)69-53(52(50)66-37-44-27-17-9-18-28-44)63-32-31-58(34-41-21-11-6-12-22-41)55(60)67-38-45-29-19-10-20-30-45/h6-30,39-40,47-54,61H,31-38H2,1-5H3,(H,57,59)/t39-,40+,47-,48+,49+,50-,51-,52-,53-,54+/m1/s1.
What are the key properties of benzyl N-benzyl-N-[2-[(2R,3R,4R,5S,6S)-4-[(2S,3R,4S,5R,6R)-5-[(3-hydroxy-3-methylbutanoyl)amino]-3-methoxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-6-methyl-3,5-bis(phenylmethoxy)oxan-2-yl]oxyethyl]carbamate?
benzyl N-benzyl-N-[2-[(2R,3R,4R,5S,6S)-4-[(2S,3R,4S,5R,6R)-5-[(3-hydroxy-3-methylbutanoyl)amino]-3-methoxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-6-methyl-3,5-bis(phenylmethoxy)oxan-2-yl]oxyethyl]carbamate has a molecular weight of 961.16 g/mol, XLogP of 8.13, 23 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-benzyl-N-[2-[(2R,3R,4R,5S,6S)-4-[(2S,3R,4S,5R,6R)-5-[(3-hydroxy-3-methylbutanoyl)amino]-3-methoxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-6-methyl-3,5-bis(phenylmethoxy)oxan-2-yl]oxyethyl]carbamate is sourced from PubChem (CID 53469490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).