(2R,3R,4S)-3-acetamido-4-[[amino-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

C22H33N7O8 — CID 134153666

IUPAC(2R,3R,4S)-3-acetamido-4-[[amino-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1/N=C(\N)NC(=O)Cn1cc(C2CCCCC2)nn1
InChIInChI=1S/C22H33N7O8/c1-11(31)24-18-13(7-16(21(35)36)37-20(18)19(34)15(32)10-30)25-22(23)26-17(33)9-29-8-14(27-28-29)12-5-3-2-4-6-12/h7-8,12-13,15,18-20,30,32,34H,2-6,9-10H2,1H3,(H,24,31)(H,35,36)(H3,23,25,26,33)/t13-,15+,18+,19+,20+/m0/s1
InChIKeyIRZBJEGSUGPZIK-CWYSQHEVSA-N
MW523.55 g/mol
LogP-2.29
Rot. Bonds9

About (2R,3R,4S)-3-acetamido-4-[[amino-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

(2R,3R,4S)-3-acetamido-4-[[amino-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 134153666) has the molecular formula C22H33N7O8 and a molecular weight of 523.55 g/mol. Its IUPAC name is (2R,3R,4S)-3-acetamido-4-[[amino-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S)-3-acetamido-4-[[amino-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID134153666
Molecular FormulaC22H33N7O8
Molecular Weight523.55 g/mol
Exact Mass523.24
IUPAC Name(2R,3R,4S)-3-acetamido-4-[[amino-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1/N=C(\N)NC(=O)Cn1cc(C2CCCCC2)nn1
InChIInChI=1S/C22H33N7O8/c1-11(31)24-18-13(7-16(21(35)36)37-20(18)19(34)15(32)10-30)25-22(23)26-17(33)9-29-8-14(27-28-29)12-5-3-2-4-6-12/h7-8,12-13,15,18-20,30,32,34H,2-6,9-10H2,1H3,(H,24,31)(H,35,36)(H3,23,25,26,33)/t13-,15+,18+,19+,20+/m0/s1
InChIKeyIRZBJEGSUGPZIK-CWYSQHEVSA-N
XLogP-2.29
TPSA234.51 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500523.55
LogP ≤ 5-2.29
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2R,3R,4S)-3-acetamido-4-[[amino-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-3-acetamido-4-[[amino-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of (2R,3R,4S)-3-acetamido-4-[[amino-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 134153666) is (2R,3R,4S)-3-acetamido-4-[[amino-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for (2R,3R,4S)-3-acetamido-4-[[amino-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for (2R,3R,4S)-3-acetamido-4-[[amino-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1/N=C(\N)NC(=O)Cn1cc(C2CCCCC2)nn1.
What is the InChIKey of (2R,3R,4S)-3-acetamido-4-[[amino-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is IRZBJEGSUGPZIK-CWYSQHEVSA-N. The full InChI is InChI=1S/C22H33N7O8/c1-11(31)24-18-13(7-16(21(35)36)37-20(18)19(34)15(32)10-30)25-22(23)26-17(33)9-29-8-14(27-28-29)12-5-3-2-4-6-12/h7-8,12-13,15,18-20,30,32,34H,2-6,9-10H2,1H3,(H,24,31)(H,35,36)(H3,23,25,26,33)/t13-,15+,18+,19+,20+/m0/s1.
What are the key properties of (2R,3R,4S)-3-acetamido-4-[[amino-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2R,3R,4S)-3-acetamido-4-[[amino-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 523.55 g/mol, XLogP of -2.29, 9 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-3-acetamido-4-[[amino-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 134153666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).