benzyl N-[[(2R,3R,6S)-2-[[(1R,2R,3S,4R,5R)-4-[(4-methoxyphenyl)methoxy]-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-6-yl]methyl]carbamate

C43H46N2O11 — CID 23239444

IUPACbenzyl N-[[(2R,3R,6S)-2-[[(1R,2R,3S,4R,5R)-4-[(4-methoxyphenyl)methoxy]-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-6-yl]methyl]carbamate
SMILESCOc1ccc(CO[C@H]2[C@@H]3OC[C@@H](O3)[C@@H](O[C@H]3O[C@H](CNC(=O)OCc4ccccc4)C=C[C@H]3NC(=O)OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1
InChIInChI=1S/C43H46N2O11/c1-48-33-19-17-32(18-20-33)25-50-39-38(49-24-29-11-5-2-6-12-29)37(36-28-51-41(39)55-36)56-40-35(45-43(47)53-27-31-15-9-4-10-16-31)22-21-34(54-40)23-44-42(46)52-26-30-13-7-3-8-14-30/h2-22,34-41H,23-28H2,1H3,(H,44,46)(H,45,47)/t34-,35+,36+,37+,38-,39+,40+,41+/m0/s1
InChIKeyVNNYPJKJXGMPEF-VBAGZHHTSA-N
MW766.84 g/mol
LogP5.81
Rot. Bonds16

About benzyl N-[[(2R,3R,6S)-2-[[(1R,2R,3S,4R,5R)-4-[(4-methoxyphenyl)methoxy]-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-6-yl]methyl]carbamate

benzyl N-[[(2R,3R,6S)-2-[[(1R,2R,3S,4R,5R)-4-[(4-methoxyphenyl)methoxy]-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-6-yl]methyl]carbamate (PubChem CID 23239444) has the molecular formula C43H46N2O11 and a molecular weight of 766.84 g/mol. Its IUPAC name is benzyl N-[[(2R,3R,6S)-2-[[(1R,2R,3S,4R,5R)-4-[(4-methoxyphenyl)methoxy]-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-6-yl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[(2R,3R,6S)-2-[[(1R,2R,3S,4R,5R)-4-[(4-methoxyphenyl)methoxy]-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-6-yl]methyl]carbamate
PubChem CID23239444
Molecular FormulaC43H46N2O11
Molecular Weight766.84 g/mol
Exact Mass766.31
IUPAC Namebenzyl N-[[(2R,3R,6S)-2-[[(1R,2R,3S,4R,5R)-4-[(4-methoxyphenyl)methoxy]-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-6-yl]methyl]carbamate
SMILESCOc1ccc(CO[C@H]2[C@@H]3OC[C@@H](O3)[C@@H](O[C@H]3O[C@H](CNC(=O)OCc4ccccc4)C=C[C@H]3NC(=O)OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1
InChIInChI=1S/C43H46N2O11/c1-48-33-19-17-32(18-20-33)25-50-39-38(49-24-29-11-5-2-6-12-29)37(36-28-51-41(39)55-36)56-40-35(45-43(47)53-27-31-15-9-4-10-16-31)22-21-34(54-40)23-44-42(46)52-26-30-13-7-3-8-14-30/h2-22,34-41H,23-28H2,1H3,(H,44,46)(H,45,47)/t34-,35+,36+,37+,38-,39+,40+,41+/m0/s1
InChIKeyVNNYPJKJXGMPEF-VBAGZHHTSA-N
XLogP5.81
TPSA141.27 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500766.84
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze benzyl N-[[(2R,3R,6S)-2-[[(1R,2R,3S,4R,5R)-4-[(4-methoxyphenyl)methoxy]-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-6-yl]methyl]carbamate with MolForge

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Related Compounds

benzyl N-[[(2R,3R,6S)-2-[(1R,2R,3S,4R,6S)-4-amino-2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-(phenylmethoxycarbonylamino)cyclohexyl]oxy-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-6-yl]methyl]carbamate
CID 70908316
benzyl N-[[(2R,3R,6R)-2-[(2R,3S,4R,5S)-4-hydroxy-5-[(1R,2S,3R,5S,6R)-2-hydroxy-3,5-bis(phenylmethoxycarbonylamino)-6-[[(2R,3R,6S)-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxy-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-6-yl]methyl]carbamate
CID 89090758
benzyl N-[[(2R,3R,6S)-2-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-(2,3-dihydroxypropylamino)-3-hydroxy-6-(phenylmethoxycarbonylamino)cyclohexyl]oxy-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-6-yl]methyl]carbamate
CID 70908319
2-methoxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 74021074
[(1R,2R,3S,4R,5R)-4-acetyloxy-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate
CID 14033686
(2S,3S,5S)-3-methoxy-4-[(4-methoxyphenyl)methoxy]-6,8-dioxabicyclo[3.2.1]octan-2-ol
CID 59011054
benzyl N-[2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]-3,4-bis(phenylmethoxy)oxan-2-yl]oxyethyl]carbamate
CID 102456608
1-[[(1S,2S,3S,4R,5S,6R)-2,5-bis[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)cyclohexyl]oxymethyl]-4-methoxybenzene
CID 11764294
N-[2,3-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide
CID 135067404
benzyl N-[2-[hydroxy-[[(1R,2S,3R,4R,5S)-2-hydroxy-3-[(2S,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-[[(2R,3R,6R)-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]oxolan-2-yl]oxy-5-(phenylmethoxycarbonylamino)-4-[[(2R,3R,6S)-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]carbamoyl]amino]ethyl]carbamate
CID 89090780
[(2R,3S,4R,5R,6R)-6-[(1R,2R,3R,5R,6S)-2-[(4-methoxyphenyl)methoxy]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 177450937
[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl N-[(2R,3R,4S,5R,6R)-6-[(4-methoxyphenyl)methoxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]carbamate
CID 101408323

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[(2R,3R,6S)-2-[[(1R,2R,3S,4R,5R)-4-[(4-methoxyphenyl)methoxy]-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-6-yl]methyl]carbamate?
The IUPAC name of benzyl N-[[(2R,3R,6S)-2-[[(1R,2R,3S,4R,5R)-4-[(4-methoxyphenyl)methoxy]-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-6-yl]methyl]carbamate (CID 23239444) is benzyl N-[[(2R,3R,6S)-2-[[(1R,2R,3S,4R,5R)-4-[(4-methoxyphenyl)methoxy]-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-6-yl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[(2R,3R,6S)-2-[[(1R,2R,3S,4R,5R)-4-[(4-methoxyphenyl)methoxy]-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-6-yl]methyl]carbamate?
The canonical SMILES for benzyl N-[[(2R,3R,6S)-2-[[(1R,2R,3S,4R,5R)-4-[(4-methoxyphenyl)methoxy]-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-6-yl]methyl]carbamate is COc1ccc(CO[C@H]2[C@@H]3OC[C@@H](O3)[C@@H](O[C@H]3O[C@H](CNC(=O)OCc4ccccc4)C=C[C@H]3NC(=O)OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1.
What is the InChIKey of benzyl N-[[(2R,3R,6S)-2-[[(1R,2R,3S,4R,5R)-4-[(4-methoxyphenyl)methoxy]-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-6-yl]methyl]carbamate?
The InChIKey is VNNYPJKJXGMPEF-VBAGZHHTSA-N. The full InChI is InChI=1S/C43H46N2O11/c1-48-33-19-17-32(18-20-33)25-50-39-38(49-24-29-11-5-2-6-12-29)37(36-28-51-41(39)55-36)56-40-35(45-43(47)53-27-31-15-9-4-10-16-31)22-21-34(54-40)23-44-42(46)52-26-30-13-7-3-8-14-30/h2-22,34-41H,23-28H2,1H3,(H,44,46)(H,45,47)/t34-,35+,36+,37+,38-,39+,40+,41+/m0/s1.
What are the key properties of benzyl N-[[(2R,3R,6S)-2-[[(1R,2R,3S,4R,5R)-4-[(4-methoxyphenyl)methoxy]-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-6-yl]methyl]carbamate?
benzyl N-[[(2R,3R,6S)-2-[[(1R,2R,3S,4R,5R)-4-[(4-methoxyphenyl)methoxy]-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-6-yl]methyl]carbamate has a molecular weight of 766.84 g/mol, XLogP of 5.81, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[(2R,3R,6S)-2-[[(1R,2R,3S,4R,5R)-4-[(4-methoxyphenyl)methoxy]-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-6-yl]methyl]carbamate is sourced from PubChem (CID 23239444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).