benzyl N-[[(2S,5R,6R)-5-azido-6-[(1R,2S,3R,4R,5S,6R)-2,4-diazido-3,5,6-trihydroxycyclohexyl]oxyoxan-2-yl]methyl]-N-benzylcarbamate;benzyl N-[[(2S,5R)-5-azido-6-hydroxyoxan-2-yl]methyl]-N-benzylcarbamate;[(1S,2R,3S,4S,5R,6R)-3,4-diacetyloxy-2,6-diazido-5-hydroxycyclohexyl] acetate

C60H72N20O18 — CID 167657077

IUPACbenzyl N-[[(2S,5R,6R)-5-azido-6-[(1R,2S,3R,4R,5S,6R)-2,4-diazido-3,5,6-trihydroxycyclohexyl]oxyoxan-2-yl]methyl]-N-benzylcarbamate;benzyl N-[[(2S,5R)-5-azido-6-hydroxyoxan-2-yl]methyl]-N-benzylcarbamate;[(1S,2R,3S,4S,5R,6R)-3,4-diacetyloxy-2,6-diazido-5-hydroxycyclohexyl] acetate
SMILESCC(=O)O[C@H]1[C@H](N=[N+]=[N-])[C@@H](O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1N=[N+]=[N-].[N-]=[N+]=N[C@@H]1CC[C@@H](CN(Cc2ccccc2)C(=O)OCc2ccccc2)OC1O.[N-]=[N+]=N[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2O[C@H](CN(Cc3ccccc3)C(=O)OCc3ccccc3)CC[C@H]2N=[N+]=[N-])[C@@H](N=[N+]=[N-])[C@@H]1O
InChIInChI=1S/C27H32N10O7.C21H24N4O4.C12H16N6O7/c28-34-31-19-12-11-18(43-26(19)44-25-21(33-36-30)22(38)20(32-35-29)23(39)24(25)40)14-37(13-16-7-3-1-4-8-16)27(41)42-15-17-9-5-2-6-10-17;22-24-23-19-12-11-18(29-20(19)26)14-25(13-16-7-3-1-4-8-16)21(27)28-15-17-9-5-2-6-10-17;1-4(19)23-10-7(15-17-13)9(22)12(25-6(3)21)11(24-5(2)20)8(10)16-18-14/h1-10,18-26,38-40H,11-15H2;1-10,18-20,26H,11-15H2;7-12,22H,1-3H3/t18-,19+,20+,21-,22+,23-,24+,25+,26+;18-,19+,20?;7-,8-,9-,10+,11+,12+/m001/s1
InChIKeyRKJSNAICCRJPAV-WLUBKIKLSA-N
MW1361.36 g/mol
LogP8.36
Rot. Bonds23

About benzyl N-[[(2S,5R,6R)-5-azido-6-[(1R,2S,3R,4R,5S,6R)-2,4-diazido-3,5,6-trihydroxycyclohexyl]oxyoxan-2-yl]methyl]-N-benzylcarbamate;benzyl N-[[(2S,5R)-5-azido-6-hydroxyoxan-2-yl]methyl]-N-benzylcarbamate;[(1S,2R,3S,4S,5R,6R)-3,4-diacetyloxy-2,6-diazido-5-hydroxycyclohexyl] acetate

benzyl N-[[(2S,5R,6R)-5-azido-6-[(1R,2S,3R,4R,5S,6R)-2,4-diazido-3,5,6-trihydroxycyclohexyl]oxyoxan-2-yl]methyl]-N-benzylcarbamate;benzyl N-[[(2S,5R)-5-azido-6-hydroxyoxan-2-yl]methyl]-N-benzylcarbamate;[(1S,2R,3S,4S,5R,6R)-3,4-diacetyloxy-2,6-diazido-5-hydroxycyclohexyl] acetate (PubChem CID 167657077) has the molecular formula C60H72N20O18 and a molecular weight of 1361.36 g/mol. Its IUPAC name is benzyl N-[[(2S,5R,6R)-5-azido-6-[(1R,2S,3R,4R,5S,6R)-2,4-diazido-3,5,6-trihydroxycyclohexyl]oxyoxan-2-yl]methyl]-N-benzylcarbamate;benzyl N-[[(2S,5R)-5-azido-6-hydroxyoxan-2-yl]methyl]-N-benzylcarbamate;[(1S,2R,3S,4S,5R,6R)-3,4-diacetyloxy-2,6-diazido-5-hydroxycyclohexyl] acetate.

Molecular Properties

Compound Namebenzyl N-[[(2S,5R,6R)-5-azido-6-[(1R,2S,3R,4R,5S,6R)-2,4-diazido-3,5,6-trihydroxycyclohexyl]oxyoxan-2-yl]methyl]-N-benzylcarbamate;benzyl N-[[(2S,5R)-5-azido-6-hydroxyoxan-2-yl]methyl]-N-benzylcarbamate;[(1S,2R,3S,4S,5R,6R)-3,4-diacetyloxy-2,6-diazido-5-hydroxycyclohexyl] acetate
PubChem CID167657077
Molecular FormulaC60H72N20O18
Molecular Weight1361.36 g/mol
Exact Mass1360.53
IUPAC Namebenzyl N-[[(2S,5R,6R)-5-azido-6-[(1R,2S,3R,4R,5S,6R)-2,4-diazido-3,5,6-trihydroxycyclohexyl]oxyoxan-2-yl]methyl]-N-benzylcarbamate;benzyl N-[[(2S,5R)-5-azido-6-hydroxyoxan-2-yl]methyl]-N-benzylcarbamate;[(1S,2R,3S,4S,5R,6R)-3,4-diacetyloxy-2,6-diazido-5-hydroxycyclohexyl] acetate
SMILESCC(=O)O[C@H]1[C@H](N=[N+]=[N-])[C@@H](O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1N=[N+]=[N-].[N-]=[N+]=N[C@@H]1CC[C@@H](CN(Cc2ccccc2)C(=O)OCc2ccccc2)OC1O.[N-]=[N+]=N[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2O[C@H](CN(Cc3ccccc3)C(=O)OCc3ccccc3)CC[C@H]2N=[N+]=[N-])[C@@H](N=[N+]=[N-])[C@@H]1O
InChIInChI=1S/C27H32N10O7.C21H24N4O4.C12H16N6O7/c28-34-31-19-12-11-18(43-26(19)44-25-21(33-36-30)22(38)20(32-35-29)23(39)24(25)40)14-37(13-16-7-3-1-4-8-16)27(41)42-15-17-9-5-2-6-10-17;22-24-23-19-12-11-18(29-20(19)26)14-25(13-16-7-3-1-4-8-16)21(27)28-15-17-9-5-2-6-10-17;1-4(19)23-10-7(15-17-13)9(22)12(25-6(3)21)11(24-5(2)20)8(10)16-18-14/h1-10,18-26,38-40H,11-15H2;1-10,18-20,26H,11-15H2;7-12,22H,1-3H3/t18-,19+,20+,21-,22+,23-,24+,25+,26+;18-,19+,20?;7-,8-,9-,10+,11+,12+/m001/s1
InChIKeyRKJSNAICCRJPAV-WLUBKIKLSA-N
XLogP8.36
TPSA559.38 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds23
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001361.36
LogP ≤ 58.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze benzyl N-[[(2S,5R,6R)-5-azido-6-[(1R,2S,3R,4R,5S,6R)-2,4-diazido-3,5,6-trihydroxycyclohexyl]oxyoxan-2-yl]methyl]-N-benzylcarbamate;benzyl N-[[(2S,5R)-5-azido-6-hydroxyoxan-2-yl]methyl]-N-benzylcarbamate;[(1S,2R,3S,4S,5R,6R)-3,4-diacetyloxy-2,6-diazido-5-hydroxycyclohexyl] acetate with MolForge

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Related Compounds

2-[(1S,2R,3S,4S,5R,6S)-3-acetyloxy-2,6-diazido-5-[(2R,3R,6S)-3-azido-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]oxan-2-yl]oxy-4-hydroxycyclohexyl]acetic acid
CID 175781432
benzyl N-[[(2S,5S,6S)-5-azido-6-hydroxyoxan-2-yl]methyl]-N-benzylcarbamate
CID 164844023
benzyl N-[[5-azido-6-(4,6-diazido-2,3-dihydroxycyclohexyl)oxyoxan-2-yl]methyl]-N-benzylcarbamate
CID 168793344
[2-(3-acetyloxy-4,6-diazido-2-hydroxycyclohexyl)oxy-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]oxan-3-yl] acetate
CID 166506872
[(2R,3R,6S)-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-2-[(1R,2S,3S,4R,6S)-2,3-diacetyloxy-4,6-diazidocyclohexyl]oxyoxan-3-yl] acetate
CID 150310039
benzyl N-[[(2S)-5-azido-6-[(1R,2S,3S,5S,6R)-4-azido-2,3,5-trihydroxy-6-methylcyclohexyl]oxan-2-yl]methyl]-N-benzylcarbamate
CID 139575414
[(1S,2S)-3-[(2R,3R,6S)-3-amino-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]oxan-2-yl]-4,6-diazido-2-hydroxycyclohexyl] acetate
CID 167266812
benzyl N-[(1S)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxyoxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate;[(1S,2S,3R,4S,6R)-4,6-diazido-3-[(2R,3R,6S)-3-azido-6-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]-2-fluoroethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl] acetate
CID 167542985
[(1S,2S,3R,4S,6R)-2-acetyloxy-4,6-diazido-3-[(2R,6S)-3-azido-6-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]ethyl]oxan-2-yl]oxycyclohexyl] acetate
CID 164843841
[2-acetyloxy-4,6-diazido-3-[3-azido-6-[1-[benzyl(phenylmethoxycarbonyl)amino]propyl]oxan-2-yl]oxycyclohexyl] acetate
CID 166506811
benzyl N-[(1R)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2-hydroxy-3-methylcyclohexyl]oxyoxan-2-yl]ethyl]-N-benzylcarbamate
CID 167546569
benzyl N-[(1S)-1-[(2S,5R)-5-azido-6-hydroxyoxan-2-yl]ethyl]-N-methylcarbamate
CID 169173217

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[(2S,5R,6R)-5-azido-6-[(1R,2S,3R,4R,5S,6R)-2,4-diazido-3,5,6-trihydroxycyclohexyl]oxyoxan-2-yl]methyl]-N-benzylcarbamate;benzyl N-[[(2S,5R)-5-azido-6-hydroxyoxan-2-yl]methyl]-N-benzylcarbamate;[(1S,2R,3S,4S,5R,6R)-3,4-diacetyloxy-2,6-diazido-5-hydroxycyclohexyl] acetate?
The IUPAC name of benzyl N-[[(2S,5R,6R)-5-azido-6-[(1R,2S,3R,4R,5S,6R)-2,4-diazido-3,5,6-trihydroxycyclohexyl]oxyoxan-2-yl]methyl]-N-benzylcarbamate;benzyl N-[[(2S,5R)-5-azido-6-hydroxyoxan-2-yl]methyl]-N-benzylcarbamate;[(1S,2R,3S,4S,5R,6R)-3,4-diacetyloxy-2,6-diazido-5-hydroxycyclohexyl] acetate (CID 167657077) is benzyl N-[[(2S,5R,6R)-5-azido-6-[(1R,2S,3R,4R,5S,6R)-2,4-diazido-3,5,6-trihydroxycyclohexyl]oxyoxan-2-yl]methyl]-N-benzylcarbamate;benzyl N-[[(2S,5R)-5-azido-6-hydroxyoxan-2-yl]methyl]-N-benzylcarbamate;[(1S,2R,3S,4S,5R,6R)-3,4-diacetyloxy-2,6-diazido-5-hydroxycyclohexyl] acetate.
What is the SMILES notation for benzyl N-[[(2S,5R,6R)-5-azido-6-[(1R,2S,3R,4R,5S,6R)-2,4-diazido-3,5,6-trihydroxycyclohexyl]oxyoxan-2-yl]methyl]-N-benzylcarbamate;benzyl N-[[(2S,5R)-5-azido-6-hydroxyoxan-2-yl]methyl]-N-benzylcarbamate;[(1S,2R,3S,4S,5R,6R)-3,4-diacetyloxy-2,6-diazido-5-hydroxycyclohexyl] acetate?
The canonical SMILES for benzyl N-[[(2S,5R,6R)-5-azido-6-[(1R,2S,3R,4R,5S,6R)-2,4-diazido-3,5,6-trihydroxycyclohexyl]oxyoxan-2-yl]methyl]-N-benzylcarbamate;benzyl N-[[(2S,5R)-5-azido-6-hydroxyoxan-2-yl]methyl]-N-benzylcarbamate;[(1S,2R,3S,4S,5R,6R)-3,4-diacetyloxy-2,6-diazido-5-hydroxycyclohexyl] acetate is CC(=O)O[C@H]1[C@H](N=[N+]=[N-])[C@@H](O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1N=[N+]=[N-].[N-]=[N+]=N[C@@H]1CC[C@@H](CN(Cc2ccccc2)C(=O)OCc2ccccc2)OC1O.[N-]=[N+]=N[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2O[C@H](CN(Cc3ccccc3)C(=O)OCc3ccccc3)CC[C@H]2N=[N+]=[N-])[C@@H](N=[N+]=[N-])[C@@H]1O.
What is the InChIKey of benzyl N-[[(2S,5R,6R)-5-azido-6-[(1R,2S,3R,4R,5S,6R)-2,4-diazido-3,5,6-trihydroxycyclohexyl]oxyoxan-2-yl]methyl]-N-benzylcarbamate;benzyl N-[[(2S,5R)-5-azido-6-hydroxyoxan-2-yl]methyl]-N-benzylcarbamate;[(1S,2R,3S,4S,5R,6R)-3,4-diacetyloxy-2,6-diazido-5-hydroxycyclohexyl] acetate?
The InChIKey is RKJSNAICCRJPAV-WLUBKIKLSA-N. The full InChI is InChI=1S/C27H32N10O7.C21H24N4O4.C12H16N6O7/c28-34-31-19-12-11-18(43-26(19)44-25-21(33-36-30)22(38)20(32-35-29)23(39)24(25)40)14-37(13-16-7-3-1-4-8-16)27(41)42-15-17-9-5-2-6-10-17;22-24-23-19-12-11-18(29-20(19)26)14-25(13-16-7-3-1-4-8-16)21(27)28-15-17-9-5-2-6-10-17;1-4(19)23-10-7(15-17-13)9(22)12(25-6(3)21)11(24-5(2)20)8(10)16-18-14/h1-10,18-26,38-40H,11-15H2;1-10,18-20,26H,11-15H2;7-12,22H,1-3H3/t18-,19+,20+,21-,22+,23-,24+,25+,26+;18-,19+,20?;7-,8-,9-,10+,11+,12+/m001/s1.
What are the key properties of benzyl N-[[(2S,5R,6R)-5-azido-6-[(1R,2S,3R,4R,5S,6R)-2,4-diazido-3,5,6-trihydroxycyclohexyl]oxyoxan-2-yl]methyl]-N-benzylcarbamate;benzyl N-[[(2S,5R)-5-azido-6-hydroxyoxan-2-yl]methyl]-N-benzylcarbamate;[(1S,2R,3S,4S,5R,6R)-3,4-diacetyloxy-2,6-diazido-5-hydroxycyclohexyl] acetate?
benzyl N-[[(2S,5R,6R)-5-azido-6-[(1R,2S,3R,4R,5S,6R)-2,4-diazido-3,5,6-trihydroxycyclohexyl]oxyoxan-2-yl]methyl]-N-benzylcarbamate;benzyl N-[[(2S,5R)-5-azido-6-hydroxyoxan-2-yl]methyl]-N-benzylcarbamate;[(1S,2R,3S,4S,5R,6R)-3,4-diacetyloxy-2,6-diazido-5-hydroxycyclohexyl] acetate has a molecular weight of 1361.36 g/mol, XLogP of 8.36, 23 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[(2S,5R,6R)-5-azido-6-[(1R,2S,3R,4R,5S,6R)-2,4-diazido-3,5,6-trihydroxycyclohexyl]oxyoxan-2-yl]methyl]-N-benzylcarbamate;benzyl N-[[(2S,5R)-5-azido-6-hydroxyoxan-2-yl]methyl]-N-benzylcarbamate;[(1S,2R,3S,4S,5R,6R)-3,4-diacetyloxy-2,6-diazido-5-hydroxycyclohexyl] acetate is sourced from PubChem (CID 167657077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).