methyl (2S,3R,4S)-3-acetamido-4-[2-[acetyl(methyl)amino]butanoylamino]-2-[(1R,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate

C25H37N3O12 — CID 102450267

About methyl (2S,3R,4S)-3-acetamido-4-[2-[acetyl(methyl)amino]butanoylamino]-2-[(1R,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate

methyl (2S,3R,4S)-3-acetamido-4-[2-[acetyl(methyl)amino]butanoylamino]-2-[(1R,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 102450267) has the molecular formula C25H37N3O12 and a molecular weight of 571.58 g/mol. Its IUPAC name is methyl (2S,3R,4S)-3-acetamido-4-[2-[acetyl(methyl)amino]butanoylamino]-2-[(1R,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,3R,4S)-3-acetamido-4-[2-[acetyl(methyl)amino]butanoylamino]-2-[(1R,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
• PubChem CID: 102450267
• Molecular Formula: C25H37N3O12
• Molecular Weight: 571.58 g/mol
• Exact Mass: 571.24
• IUPAC Name: methyl (2S,3R,4S)-3-acetamido-4-[2-[acetyl(methyl)amino]butanoylamino]-2-[(1R,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
• SMILES: CCC(C(=O)N[C@H]1C=C(C(=O)OC)O[C@H]([C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)[C@@H]1NC(C)=O)N(C)C(C)=O
• InChI: InChI=1S/C25H37N3O12/c1-9-18(28(7)13(3)30)24(34)27-17-10-19(25(35)36-8)40-23(21(17)26-12(2)29)22(39-16(6)33)20(38-15(5)32)11-37-14(4)31/h10,17-18,20-23H,9,11H2,1-8H3,(H,26,29)(H,27,34)/t17-,18?,20+,21+,22-,23-/m0/s1
• InChIKey: JFUANPCPSSSWCZ-MBRCOMHPSA-N
• XLogP: -0.88
• TPSA: 192.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.58
LogP ≤ 5	-0.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,4S)-3-acetamido-4-[2-[acetyl(methyl)amino]butanoylamino]-2-[(1R,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate?

The IUPAC name of methyl (2S,3R,4S)-3-acetamido-4-[2-[acetyl(methyl)amino]butanoylamino]-2-[(1R,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate (CID 102450267) is methyl (2S,3R,4S)-3-acetamido-4-[2-[acetyl(methyl)amino]butanoylamino]-2-[(1R,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate.

What is the SMILES notation for methyl (2S,3R,4S)-3-acetamido-4-[2-[acetyl(methyl)amino]butanoylamino]-2-[(1R,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate?

The canonical SMILES for methyl (2S,3R,4S)-3-acetamido-4-[2-[acetyl(methyl)amino]butanoylamino]-2-[(1R,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate is CCC(C(=O)N[C@H]1C=C(C(=O)OC)O[C@H]([C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)[C@@H]1NC(C)=O)N(C)C(C)=O.

What is the InChIKey of methyl (2S,3R,4S)-3-acetamido-4-[2-[acetyl(methyl)amino]butanoylamino]-2-[(1R,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate?

The InChIKey is JFUANPCPSSSWCZ-MBRCOMHPSA-N. The full InChI is InChI=1S/C25H37N3O12/c1-9-18(28(7)13(3)30)24(34)27-17-10-19(25(35)36-8)40-23(21(17)26-12(2)29)22(39-16(6)33)20(38-15(5)32)11-37-14(4)31/h10,17-18,20-23H,9,11H2,1-8H3,(H,26,29)(H,27,34)/t17-,18?,20+,21+,22-,23-/m0/s1.

What are the key properties of methyl (2S,3R,4S)-3-acetamido-4-[2-[acetyl(methyl)amino]butanoylamino]-2-[(1R,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate?

methyl (2S,3R,4S)-3-acetamido-4-[2-[acetyl(methyl)amino]butanoylamino]-2-[(1R,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 571.58 g/mol, XLogP of -0.88, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3R,4S)-3-acetamido-4-[2-[acetyl(methyl)amino]butanoylamino]-2-[(1R,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 102450267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).