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

C25H28N4O9 — CID 155562086

IUPAC(2R,3R,4S)-3-acetamido-4-[[amino-[[4-(4-hydroxyphenyl)benzoyl]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)c1ccc(-c2ccc(O)cc2)cc1
InChIInChI=1S/C25H28N4O9/c1-12(31)27-20-17(10-19(24(36)37)38-22(20)21(34)18(33)11-30)28-25(26)29-23(35)15-4-2-13(3-5-15)14-6-8-16(32)9-7-14/h2-10,17-18,20-22,30,32-34H,11H2,1H3,(H,27,31)(H,36,37)(H3,26,28,29,35)/t17-,18+,20+,21+,22+/m0/s1
InChIKeyOJXALGBAOXXELF-OMTGHCCBSA-N
MW528.52 g/mol
LogP-0.94
Rot. Bonds8

About (2R,3R,4S)-3-acetamido-4-[[amino-[[4-(4-hydroxyphenyl)benzoyl]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-[[4-(4-hydroxyphenyl)benzoyl]amino]methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 155562086) has the molecular formula C25H28N4O9 and a molecular weight of 528.52 g/mol. Its IUPAC name is (2R,3R,4S)-3-acetamido-4-[[amino-[[4-(4-hydroxyphenyl)benzoyl]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-[[4-(4-hydroxyphenyl)benzoyl]amino]methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID155562086
Molecular FormulaC25H28N4O9
Molecular Weight528.52 g/mol
Exact Mass528.19
IUPAC Name(2R,3R,4S)-3-acetamido-4-[[amino-[[4-(4-hydroxyphenyl)benzoyl]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)c1ccc(-c2ccc(O)cc2)cc1
InChIInChI=1S/C25H28N4O9/c1-12(31)27-20-17(10-19(24(36)37)38-22(20)21(34)18(33)11-30)28-25(26)29-23(35)15-4-2-13(3-5-15)14-6-8-16(32)9-7-14/h2-10,17-18,20-22,30,32-34H,11H2,1H3,(H,27,31)(H,36,37)(H3,26,28,29,35)/t17-,18+,20+,21+,22+/m0/s1
InChIKeyOJXALGBAOXXELF-OMTGHCCBSA-N
XLogP-0.94
TPSA224.03 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.52
LogP ≤ 5-0.94
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-3-acetamido-4-[[amino-[[4-(4-hydroxyphenyl)benzoyl]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-[[4-(4-hydroxyphenyl)benzoyl]amino]methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 155562086) is (2R,3R,4S)-3-acetamido-4-[[amino-[[4-(4-hydroxyphenyl)benzoyl]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-[[4-(4-hydroxyphenyl)benzoyl]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-[[4-(4-hydroxyphenyl)benzoyl]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)c1ccc(-c2ccc(O)cc2)cc1.
What is the InChIKey of (2R,3R,4S)-3-acetamido-4-[[amino-[[4-(4-hydroxyphenyl)benzoyl]amino]methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is OJXALGBAOXXELF-OMTGHCCBSA-N. The full InChI is InChI=1S/C25H28N4O9/c1-12(31)27-20-17(10-19(24(36)37)38-22(20)21(34)18(33)11-30)28-25(26)29-23(35)15-4-2-13(3-5-15)14-6-8-16(32)9-7-14/h2-10,17-18,20-22,30,32-34H,11H2,1H3,(H,27,31)(H,36,37)(H3,26,28,29,35)/t17-,18+,20+,21+,22+/m0/s1.
What are the key properties of (2R,3R,4S)-3-acetamido-4-[[amino-[[4-(4-hydroxyphenyl)benzoyl]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-[[4-(4-hydroxyphenyl)benzoyl]amino]methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 528.52 g/mol, XLogP of -0.94, 8 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-3-acetamido-4-[[amino-[[4-(4-hydroxyphenyl)benzoyl]amino]methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 155562086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).