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

C49H60N8O10 — CID 157334987

IUPACbenzyl 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
SMILESC=CCO[C@@H]1C(N=[N+]=[N-])[C@H](OCN(Cc2ccccc2)C(=O)OCc2ccccc2)OC(C)[C@H]1C.CC1O[C@@H](OCN(Cc2ccccc2)C(=O)OCc2ccccc2)C(N=[N+]=[N-])[C@@H](O)[C@@H]1C
InChIInChI=1S/C26H32N4O5.C23H28N4O5/c1-4-15-32-24-19(2)20(3)35-25(23(24)28-29-27)34-18-30(16-21-11-7-5-8-12-21)26(31)33-17-22-13-9-6-10-14-22;1-16-17(2)32-22(20(21(16)28)25-26-24)31-15-27(13-18-9-5-3-6-10-18)23(29)30-14-19-11-7-4-8-12-19/h4-14,19-20,23-25H,1,15-18H2,2-3H3;3-12,16-17,20-22,28H,13-15H2,1-2H3/t19-,20?,23?,24+,25-;16-,17?,20?,21+,22-/m11/s1
InChIKeyBFSULJYGFSIQFR-JPFQXOMWSA-N
MW921.06 g/mol
LogP9.65
Rot. Bonds19

About 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

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 (PubChem CID 157334987) has the molecular formula C49H60N8O10 and a molecular weight of 921.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID157334987
Molecular FormulaC49H60N8O10
Molecular Weight921.06 g/mol
Exact Mass920.44
IUPAC Namebenzyl 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
SMILESC=CCO[C@@H]1C(N=[N+]=[N-])[C@H](OCN(Cc2ccccc2)C(=O)OCc2ccccc2)OC(C)[C@H]1C.CC1O[C@@H](OCN(Cc2ccccc2)C(=O)OCc2ccccc2)C(N=[N+]=[N-])[C@@H](O)[C@@H]1C
InChIInChI=1S/C26H32N4O5.C23H28N4O5/c1-4-15-32-24-19(2)20(3)35-25(23(24)28-29-27)34-18-30(16-21-11-7-5-8-12-21)26(31)33-17-22-13-9-6-10-14-22;1-16-17(2)32-22(20(21(16)28)25-26-24)31-15-27(13-18-9-5-3-6-10-18)23(29)30-14-19-11-7-4-8-12-19/h4-14,19-20,23-25H,1,15-18H2,2-3H3;3-12,16-17,20-22,28H,13-15H2,1-2H3/t19-,20?,23?,24+,25-;16-,17?,20?,21+,22-/m11/s1
InChIKeyBFSULJYGFSIQFR-JPFQXOMWSA-N
XLogP9.65
TPSA222.98 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500921.06
LogP ≤ 59.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 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 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

benzyl N-[[(2S,4R,5R)-3-azido-4-hydroxy-6-methyl-5-(naphthalen-2-ylmethoxy)oxan-2-yl]oxymethyl]-N-benzylcarbamate
CID 140927659
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
[(3S,4R,6S)-3-[(2S,4S,5S)-3-acetyloxy-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-5-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-4-methyloxan-2-yl]methyl acetate;carbon dioxide
CID 159502625
[(2R,3S,4R,5R)-6-acetyloxy-5-azido-4-phenylmethoxy-3-prop-2-enoxyoxan-2-yl]methyl acetate
CID 102245198
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
[(3S,4S,6S)-5-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-3,4-dimethyloxan-2-yl]methyl acetate
CID 118909386
[(3R,4R,6R)-5-azido-6-[6-[benzyl(phenylmethoxycarbonyl)amino]hexoxy]-3,4-dihydroxyoxan-2-yl]methyl benzoate
CID 121355222
(2R,3S,4R,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-2-yl]oxy-6-[5-[benzyl-[[4-(hydroxymethyl)phenyl]methoxycarbonyl]amino]pentoxy]-5-hydroxy-4-phenylmethoxyoxane-2-carboxylic acid
CID 71813280
benzyl N-[[(2S,5S,6S)-5-azido-6-hydroxyoxan-2-yl]methyl]-N-benzylcarbamate
CID 164844023
benzyl N-amino-N-[5-[(2S,4R,5S)-3-azido-4-butoxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate
CID 118910928
[(2S,4S,5R)-2-[(2S,4S,5R)-3-benzoyloxy-2-[[benzyl(phenylmethoxycarbonyl)amino]methoxy]-5-methyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4,5,6-trimethyloxan-3-yl] benzoate
CID 90276858
CID 90276863
CID 90276863

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCO[C@@H]1C(N=[N+]=[N-])[C@H](OCN(Cc2ccccc2)C(=O)OCc2ccccc2)OC(C)[C@H]1C.CC1O[C@@H](OCN(Cc2ccccc2)C(=O)OCc2ccccc2)C(N=[N+]=[N-])[C@@H](O)[C@@H]1C.
What is the InChIKey of 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?
The InChIKey is BFSULJYGFSIQFR-JPFQXOMWSA-N. The full InChI is InChI=1S/C26H32N4O5.C23H28N4O5/c1-4-15-32-24-19(2)20(3)35-25(23(24)28-29-27)34-18-30(16-21-11-7-5-8-12-21)26(31)33-17-22-13-9-6-10-14-22;1-16-17(2)32-22(20(21(16)28)25-26-24)31-15-27(13-18-9-5-3-6-10-18)23(29)30-14-19-11-7-4-8-12-19/h4-14,19-20,23-25H,1,15-18H2,2-3H3;3-12,16-17,20-22,28H,13-15H2,1-2H3/t19-,20?,23?,24+,25-;16-,17?,20?,21+,22-/m11/s1.
What are the key properties of 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?
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 has a molecular weight of 921.06 g/mol, XLogP of 9.65, 19 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157334987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).