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

C25H30N4O8 — CID 71723923

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

(2R,3R,4S)-3-acetamido-4-[[amino-(3-naphthalen-2-ylpropanoylamino)methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 71723923) has the molecular formula C25H30N4O8 and a molecular weight of 514.54 g/mol. Its IUPAC name is (2R,3R,4S)-3-acetamido-4-[[amino-(3-naphthalen-2-ylpropanoylamino)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-(3-naphthalen-2-ylpropanoylamino)methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
• PubChem CID: 71723923
• Molecular Formula: C25H30N4O8
• Molecular Weight: 514.54 g/mol
• Exact Mass: 514.21
• IUPAC Name: (2R,3R,4S)-3-acetamido-4-[[amino-(3-naphthalen-2-ylpropanoylamino)methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
• SMILES: 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)CCc1ccc2ccccc2c1
• InChI: InChI=1S/C25H30N4O8/c1-13(31)27-21-17(11-19(24(35)36)37-23(21)22(34)18(32)12-30)28-25(26)29-20(33)9-7-14-6-8-15-4-2-3-5-16(15)10-14/h2-6,8,10-11,17-18,21-23,30,32,34H,7,9,12H2,1H3,(H,27,31)(H,35,36)(H3,26,28,29,33)/t17-,18+,21+,22+,23+/m0/s1
• InChIKey: IHPTULLORQKLHD-DYGHIYBASA-N
• XLogP: -0.84
• TPSA: 203.80 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.54
LogP ≤ 5	-0.84
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-3-acetamido-4-[[amino-(3-naphthalen-2-ylpropanoylamino)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-(3-naphthalen-2-ylpropanoylamino)methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 71723923) is (2R,3R,4S)-3-acetamido-4-[[amino-(3-naphthalen-2-ylpropanoylamino)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-(3-naphthalen-2-ylpropanoylamino)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-(3-naphthalen-2-ylpropanoylamino)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)CCc1ccc2ccccc2c1.

What is the InChIKey of (2R,3R,4S)-3-acetamido-4-[[amino-(3-naphthalen-2-ylpropanoylamino)methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?

The InChIKey is IHPTULLORQKLHD-DYGHIYBASA-N. The full InChI is InChI=1S/C25H30N4O8/c1-13(31)27-21-17(11-19(24(35)36)37-23(21)22(34)18(32)12-30)28-25(26)29-20(33)9-7-14-6-8-15-4-2-3-5-16(15)10-14/h2-6,8,10-11,17-18,21-23,30,32,34H,7,9,12H2,1H3,(H,27,31)(H,35,36)(H3,26,28,29,33)/t17-,18+,21+,22+,23+/m0/s1.

What are the key properties of (2R,3R,4S)-3-acetamido-4-[[amino-(3-naphthalen-2-ylpropanoylamino)methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?

(2R,3R,4S)-3-acetamido-4-[[amino-(3-naphthalen-2-ylpropanoylamino)methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 514.54 g/mol, XLogP of -0.84, 9 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S)-3-acetamido-4-[[amino-(3-naphthalen-2-ylpropanoylamino)methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 71723923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).