(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl N-[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]carbamate

C17H21Cl2N3O8 — CID 77177259

IUPAC(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl N-[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]carbamate
SMILESCOC1OC(COC(=O)N=C(N)NC(=O)Cc2c(Cl)cccc2Cl)C(O)C(O)C1O
InChIInChI=1S/C17H21Cl2N3O8/c1-28-15-14(26)13(25)12(24)10(30-15)6-29-17(27)22-16(20)21-11(23)5-7-8(18)3-2-4-9(7)19/h2-4,10,12-15,24-26H,5-6H2,1H3,(H3,20,21,22,23,27)
InChIKeyWHGAFOSLLQNGSN-UHFFFAOYSA-N
MW466.27 g/mol
LogP-0.44
Rot. Bonds5

About (3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl N-[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]carbamate

(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl N-[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]carbamate (PubChem CID 77177259) has the molecular formula C17H21Cl2N3O8 and a molecular weight of 466.27 g/mol. Its IUPAC name is (3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl N-[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]carbamate.

Molecular Properties

Compound Name(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl N-[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]carbamate
PubChem CID77177259
Molecular FormulaC17H21Cl2N3O8
Molecular Weight466.27 g/mol
Exact Mass465.07
IUPAC Name(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl N-[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]carbamate
SMILESCOC1OC(COC(=O)N=C(N)NC(=O)Cc2c(Cl)cccc2Cl)C(O)C(O)C1O
InChIInChI=1S/C17H21Cl2N3O8/c1-28-15-14(26)13(25)12(24)10(30-15)6-29-17(27)22-16(20)21-11(23)5-7-8(18)3-2-4-9(7)19/h2-4,10,12-15,24-26H,5-6H2,1H3,(H3,20,21,22,23,27)
InChIKeyWHGAFOSLLQNGSN-UHFFFAOYSA-N
XLogP-0.44
TPSA172.93 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.27
LogP ≤ 5-0.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(2,6-dichlorophenyl)-N-[(E)-N'-methoxycarbamimidoyl]acetamide
CID 135493715
2-(2,6-dichlorophenyl)-N-(N'-phenylcarbamimidoyl)acetamide
CID 135405955
(2S,5S)-5-amino-2-[(1R)-1-[[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]carbamoyloxy]ethyl]-6-methyl-4-oxoheptanoic acid
CID 123489469
2-(2-chloro-6-methylphenyl)-N-(N'-ethylcarbamimidoyl)acetamide
CID 54505860
(2R,5R)-5-amino-2-[3-[[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]amino]-3-oxopropyl]-4-oxohexanoic acid
CID 58193311
(2S,3R,4R,5S,6S)-2-methoxy-6-(trityloxymethyl)oxane-3,4,5-triol
CID 7332588
(2S)-2-[[5-[[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]amino]-3,3-dimethyl-5-oxopentanoyl]amino]-3-methylbutanoic acid
CID 58193215
(2S)-2-amino-10-[[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]amino]-5,10-dioxodecanoic acid
CID 58193243
[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl (2S)-2-acetamidopropanoate
CID 101135670
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 162892462
(2S,3R,4S,5R)-2-methoxy-5-(trityloxymethyl)oxolane-3,4-diol
CID 70409526
N-(diaminomethylidene)-2-(2,6-dichlorophenyl)acetamide;propyl carbamate;hydrochloride
CID 66686682

Frequently Asked Questions

What is the IUPAC name of (3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl N-[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]carbamate?
The IUPAC name of (3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl N-[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]carbamate (CID 77177259) is (3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl N-[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]carbamate.
What is the SMILES notation for (3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl N-[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]carbamate?
The canonical SMILES for (3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl N-[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]carbamate is COC1OC(COC(=O)N=C(N)NC(=O)Cc2c(Cl)cccc2Cl)C(O)C(O)C1O.
What is the InChIKey of (3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl N-[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]carbamate?
The InChIKey is WHGAFOSLLQNGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Cl2N3O8/c1-28-15-14(26)13(25)12(24)10(30-15)6-29-17(27)22-16(20)21-11(23)5-7-8(18)3-2-4-9(7)19/h2-4,10,12-15,24-26H,5-6H2,1H3,(H3,20,21,22,23,27).
What are the key properties of (3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl N-[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]carbamate?
(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl N-[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]carbamate has a molecular weight of 466.27 g/mol, XLogP of -0.44, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl N-[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]carbamate is sourced from PubChem (CID 77177259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).