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

C28H35N7O6 — CID 139575414

IUPACbenzyl N-[[(2S)-5-azido-6-[(1R,2S,3S,5S,6R)-4-azido-2,3,5-trihydroxy-6-methylcyclohexyl]oxan-2-yl]methyl]-N-benzylcarbamate
SMILESC[C@@H]1[C@@H](C2O[C@H](CN(Cc3ccccc3)C(=O)OCc3ccccc3)CCC2N=[N+]=[N-])[C@H](O)[C@@H](O)C(N=[N+]=[N-])[C@H]1O
InChIInChI=1S/C28H35N7O6/c1-17-22(25(37)26(38)23(24(17)36)32-34-30)27-21(31-33-29)13-12-20(41-27)15-35(14-18-8-4-2-5-9-18)28(39)40-16-19-10-6-3-7-11-19/h2-11,17,20-27,36-38H,12-16H2,1H3/t17-,20+,21?,22-,23?,24+,25+,26+,27?/m1/s1
InChIKeyMKCUKVNOWIZTRQ-GLDVXHGUSA-N
MW565.63 g/mol
LogP4.08
Rot. Bonds9

About 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

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 (PubChem CID 139575414) has the molecular formula C28H35N7O6 and a molecular weight of 565.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl N-[[(2S)-5-azido-6-[(1R,2S,3S,5S,6R)-4-azido-2,3,5-trihydroxy-6-methylcyclohexyl]oxan-2-yl]methyl]-N-benzylcarbamate
PubChem CID139575414
Molecular FormulaC28H35N7O6
Molecular Weight565.63 g/mol
Exact Mass565.26
IUPAC Namebenzyl N-[[(2S)-5-azido-6-[(1R,2S,3S,5S,6R)-4-azido-2,3,5-trihydroxy-6-methylcyclohexyl]oxan-2-yl]methyl]-N-benzylcarbamate
SMILESC[C@@H]1[C@@H](C2O[C@H](CN(Cc3ccccc3)C(=O)OCc3ccccc3)CCC2N=[N+]=[N-])[C@H](O)[C@@H](O)C(N=[N+]=[N-])[C@H]1O
InChIInChI=1S/C28H35N7O6/c1-17-22(25(37)26(38)23(24(17)36)32-34-30)27-21(31-33-29)13-12-20(41-27)15-35(14-18-8-4-2-5-9-18)28(39)40-16-19-10-6-3-7-11-19/h2-11,17,20-27,36-38H,12-16H2,1H3/t17-,20+,21?,22-,23?,24+,25+,26+,27?/m1/s1
InChIKeyMKCUKVNOWIZTRQ-GLDVXHGUSA-N
XLogP4.08
TPSA196.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.63
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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)-5-azido-6-[(1R,2S,3S,5S,6R)-4-azido-2,3,5-trihydroxy-6-methylcyclohexyl]oxan-2-yl]methyl]-N-benzylcarbamate with MolForge

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Related Compounds

benzyl N-[[(2S,5S,6S)-5-azido-6-hydroxyoxan-2-yl]methyl]-N-benzylcarbamate
CID 164844023
[(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-[[5-azido-6-(4,6-diazido-2,3-dihydroxycyclohexyl)oxyoxan-2-yl]methyl]-N-benzylcarbamate
CID 168793344
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,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
[2-(3-acetyloxy-4,6-diazido-2-hydroxycyclohexyl)oxy-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]oxan-3-yl] acetate
CID 166506872
benzyl N-[(1R)-1-[(2S)-5-azido-6-[(1R,2S,3S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxan-2-yl]propyl]-N-benzylcarbamate
CID 167266388
benzyl N-[(1R)-1-[(2S,6R)-5-azido-6-[(2S,3S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxan-2-yl]propyl]-N-benzylcarbamate
CID 167266421
[(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-[(1S)-1-[(2S,6R)-5-azido-6-[(2S,3S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate
CID 167266438
benzyl N-[[(2S,4S,5R)-3-azido-5,6-dimethyl-4-prop-2-enoxyoxan-2-yl]oxymethyl]-N-benzylcarbamate;benzyl N-[[(2S,4S,5S)-3-azido-4-hydroxy-5,6-dimethyloxan-2-yl]oxymethyl]-N-benzylcarbamate
CID 157334987
benzyl N-[(1R)-1-[(2S,6R)-5-azido-6-[(2S,3S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxan-2-yl]-2-phenylmethoxyethyl]-N-benzylcarbamate
CID 167266551

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1[C@@H](C2O[C@H](CN(Cc3ccccc3)C(=O)OCc3ccccc3)CCC2N=[N+]=[N-])[C@H](O)[C@@H](O)C(N=[N+]=[N-])[C@H]1O.
What is the InChIKey of 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?
The InChIKey is MKCUKVNOWIZTRQ-GLDVXHGUSA-N. The full InChI is InChI=1S/C28H35N7O6/c1-17-22(25(37)26(38)23(24(17)36)32-34-30)27-21(31-33-29)13-12-20(41-27)15-35(14-18-8-4-2-5-9-18)28(39)40-16-19-10-6-3-7-11-19/h2-11,17,20-27,36-38H,12-16H2,1H3/t17-,20+,21?,22-,23?,24+,25+,26+,27?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 565.63 g/mol, XLogP of 4.08, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139575414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).