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

C22H28N8O8 — CID 134148983

IUPAC(2R,3R,4S)-3-acetamido-4-[[amino-[[2-[4-(4-aminophenyl)triazol-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(-c2ccc(N)cc2)nn1
InChIInChI=1S/C22H28N8O8/c1-10(32)25-18-13(6-16(21(36)37)38-20(18)19(35)15(33)9-31)26-22(24)27-17(34)8-30-7-14(28-29-30)11-2-4-12(23)5-3-11/h2-7,13,15,18-20,31,33,35H,8-9,23H2,1H3,(H,25,32)(H,36,37)(H3,24,26,27,34)/t13-,15+,18+,19+,20+/m0/s1
InChIKeyDTSPCLIRLIQMJN-CWYSQHEVSA-N
MW532.51 g/mol
LogP-3.09
Rot. Bonds9

About (2R,3R,4S)-3-acetamido-4-[[amino-[[2-[4-(4-aminophenyl)triazol-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-(4-aminophenyl)triazol-1-yl]acetyl]amino]methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 134148983) has the molecular formula C22H28N8O8 and a molecular weight of 532.51 g/mol. Its IUPAC name is (2R,3R,4S)-3-acetamido-4-[[amino-[[2-[4-(4-aminophenyl)triazol-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-(4-aminophenyl)triazol-1-yl]acetyl]amino]methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID134148983
Molecular FormulaC22H28N8O8
Molecular Weight532.51 g/mol
Exact Mass532.20
IUPAC Name(2R,3R,4S)-3-acetamido-4-[[amino-[[2-[4-(4-aminophenyl)triazol-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(-c2ccc(N)cc2)nn1
InChIInChI=1S/C22H28N8O8/c1-10(32)25-18-13(6-16(21(36)37)38-20(18)19(35)15(33)9-31)26-22(24)27-17(34)8-30-7-14(28-29-30)11-2-4-12(23)5-3-11/h2-7,13,15,18-20,31,33,35H,8-9,23H2,1H3,(H,25,32)(H,36,37)(H3,24,26,27,34)/t13-,15+,18+,19+,20+/m0/s1
InChIKeyDTSPCLIRLIQMJN-CWYSQHEVSA-N
XLogP-3.09
TPSA260.53 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500532.51
LogP ≤ 5-3.09
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-3-acetamido-4-[[amino-[[2-[4-(4-aminophenyl)triazol-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-(4-aminophenyl)triazol-1-yl]acetyl]amino]methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 134148983) is (2R,3R,4S)-3-acetamido-4-[[amino-[[2-[4-(4-aminophenyl)triazol-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-(4-aminophenyl)triazol-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-(4-aminophenyl)triazol-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(-c2ccc(N)cc2)nn1.
What is the InChIKey of (2R,3R,4S)-3-acetamido-4-[[amino-[[2-[4-(4-aminophenyl)triazol-1-yl]acetyl]amino]methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is DTSPCLIRLIQMJN-CWYSQHEVSA-N. The full InChI is InChI=1S/C22H28N8O8/c1-10(32)25-18-13(6-16(21(36)37)38-20(18)19(35)15(33)9-31)26-22(24)27-17(34)8-30-7-14(28-29-30)11-2-4-12(23)5-3-11/h2-7,13,15,18-20,31,33,35H,8-9,23H2,1H3,(H,25,32)(H,36,37)(H3,24,26,27,34)/t13-,15+,18+,19+,20+/m0/s1.
What are the key properties of (2R,3R,4S)-3-acetamido-4-[[amino-[[2-[4-(4-aminophenyl)triazol-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-(4-aminophenyl)triazol-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 532.51 g/mol, XLogP of -3.09, 9 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-3-acetamido-4-[[amino-[[2-[4-(4-aminophenyl)triazol-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 134148983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).