benzyl N-[(2S,3R,4R,5S,6S)-6-carbamoyl-4,5-dihydroxy-2-phenylmethoxyoxan-3-yl]carbamate

C21H24N2O7 — CID 18660929

IUPACbenzyl N-[(2S,3R,4R,5S,6S)-6-carbamoyl-4,5-dihydroxy-2-phenylmethoxyoxan-3-yl]carbamate
SMILESNC(=O)[C@H]1O[C@H](OCc2ccccc2)[C@H](NC(=O)OCc2ccccc2)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H24N2O7/c22-19(26)18-17(25)16(24)15(20(30-18)28-11-13-7-3-1-4-8-13)23-21(27)29-12-14-9-5-2-6-10-14/h1-10,15-18,20,24-25H,11-12H2,(H2,22,26)(H,23,27)/t15-,16-,17+,18+,20+/m1/s1
InChIKeyUNATXXSWYBQMFX-JGLNRKDHSA-N
MW416.43 g/mol
LogP0.43
Rot. Bonds7

About benzyl N-[(2S,3R,4R,5S,6S)-6-carbamoyl-4,5-dihydroxy-2-phenylmethoxyoxan-3-yl]carbamate

benzyl N-[(2S,3R,4R,5S,6S)-6-carbamoyl-4,5-dihydroxy-2-phenylmethoxyoxan-3-yl]carbamate (PubChem CID 18660929) has the molecular formula C21H24N2O7 and a molecular weight of 416.43 g/mol. Its IUPAC name is benzyl N-[(2S,3R,4R,5S,6S)-6-carbamoyl-4,5-dihydroxy-2-phenylmethoxyoxan-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S,3R,4R,5S,6S)-6-carbamoyl-4,5-dihydroxy-2-phenylmethoxyoxan-3-yl]carbamate
PubChem CID18660929
Molecular FormulaC21H24N2O7
Molecular Weight416.43 g/mol
Exact Mass416.16
IUPAC Namebenzyl N-[(2S,3R,4R,5S,6S)-6-carbamoyl-4,5-dihydroxy-2-phenylmethoxyoxan-3-yl]carbamate
SMILESNC(=O)[C@H]1O[C@H](OCc2ccccc2)[C@H](NC(=O)OCc2ccccc2)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H24N2O7/c22-19(26)18-17(25)16(24)15(20(30-18)28-11-13-7-3-1-4-8-13)23-21(27)29-12-14-9-5-2-6-10-14/h1-10,15-18,20,24-25H,11-12H2,(H2,22,26)(H,23,27)/t15-,16-,17+,18+,20+/m1/s1
InChIKeyUNATXXSWYBQMFX-JGLNRKDHSA-N
XLogP0.43
TPSA140.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 50.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze benzyl N-[(2S,3R,4R,5S,6S)-6-carbamoyl-4,5-dihydroxy-2-phenylmethoxyoxan-3-yl]carbamate with MolForge

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Related Compounds

methyl 3-[[(2S,3R,4R,5R,6S)-3,4-dihydroxy-6-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxane-2-carbonyl]amino]propanoate
CID 11060193
benzyl N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-prop-2-enoxyoxan-3-yl]carbamate
CID 67703192
prop-2-enyl N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]carbamate
CID 146306845
2,2,2-trichloroethyl N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]carbamate
CID 134811761
methyl (2S)-2-[[(2S,3R,4R,5R,6S)-3,4-dihydroxy-5-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-6-phenylmethoxyoxane-2-carbonyl]amino]-2-phenylacetate
CID 101163791
benzyl N-[(3R,4R,5R,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]carbamate
CID 134846363
benzyl N-[(2S,3S,4R,5R,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]carbamate
CID 102288757
ethyl 2-[[(2S,3R,4R,5R,6S)-3,4-dihydroxy-5-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-6-phenylmethoxyoxane-2-carbonyl]amino]acetate
CID 101163788
[(2R,3S,4R,5R,6S)-3,4-dihydroxy-6-methoxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 11089954
N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 6540868
N-[(2R,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 11888392
N-[(4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 172641817

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,3R,4R,5S,6S)-6-carbamoyl-4,5-dihydroxy-2-phenylmethoxyoxan-3-yl]carbamate?
The IUPAC name of benzyl N-[(2S,3R,4R,5S,6S)-6-carbamoyl-4,5-dihydroxy-2-phenylmethoxyoxan-3-yl]carbamate (CID 18660929) is benzyl N-[(2S,3R,4R,5S,6S)-6-carbamoyl-4,5-dihydroxy-2-phenylmethoxyoxan-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S,3R,4R,5S,6S)-6-carbamoyl-4,5-dihydroxy-2-phenylmethoxyoxan-3-yl]carbamate?
The canonical SMILES for benzyl N-[(2S,3R,4R,5S,6S)-6-carbamoyl-4,5-dihydroxy-2-phenylmethoxyoxan-3-yl]carbamate is NC(=O)[C@H]1O[C@H](OCc2ccccc2)[C@H](NC(=O)OCc2ccccc2)[C@@H](O)[C@@H]1O.
What is the InChIKey of benzyl N-[(2S,3R,4R,5S,6S)-6-carbamoyl-4,5-dihydroxy-2-phenylmethoxyoxan-3-yl]carbamate?
The InChIKey is UNATXXSWYBQMFX-JGLNRKDHSA-N. The full InChI is InChI=1S/C21H24N2O7/c22-19(26)18-17(25)16(24)15(20(30-18)28-11-13-7-3-1-4-8-13)23-21(27)29-12-14-9-5-2-6-10-14/h1-10,15-18,20,24-25H,11-12H2,(H2,22,26)(H,23,27)/t15-,16-,17+,18+,20+/m1/s1.
What are the key properties of benzyl N-[(2S,3R,4R,5S,6S)-6-carbamoyl-4,5-dihydroxy-2-phenylmethoxyoxan-3-yl]carbamate?
benzyl N-[(2S,3R,4R,5S,6S)-6-carbamoyl-4,5-dihydroxy-2-phenylmethoxyoxan-3-yl]carbamate has a molecular weight of 416.43 g/mol, XLogP of 0.43, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S,3R,4R,5S,6S)-6-carbamoyl-4,5-dihydroxy-2-phenylmethoxyoxan-3-yl]carbamate is sourced from PubChem (CID 18660929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).