(2S,3S,4R)-3-acetamido-4-(1-aminoethenylamino)-2-[(1R,2R)-1-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethyl-methylcarbamoyl]oxy-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

C25H44N4O12 — CID 166661746

About (2S,3S,4R)-3-acetamido-4-(1-aminoethenylamino)-2-[(1R,2R)-1-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethyl-methylcarbamoyl]oxy-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

(2S,3S,4R)-3-acetamido-4-(1-aminoethenylamino)-2-[(1R,2R)-1-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethyl-methylcarbamoyl]oxy-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 166661746) has the molecular formula C25H44N4O12 and a molecular weight of 592.64 g/mol. Its IUPAC name is (2S,3S,4R)-3-acetamido-4-(1-aminoethenylamino)-2-[(1R,2R)-1-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethyl-methylcarbamoyl]oxy-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4R)-3-acetamido-4-(1-aminoethenylamino)-2-[(1R,2R)-1-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethyl-methylcarbamoyl]oxy-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
• PubChem CID: 166661746
• Molecular Formula: C25H44N4O12
• Molecular Weight: 592.64 g/mol
• Exact Mass: 592.30
• IUPAC Name: (2S,3S,4R)-3-acetamido-4-(1-aminoethenylamino)-2-[(1R,2R)-1-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethyl-methylcarbamoyl]oxy-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
• SMILES: C=C(N)N[C@@H]1C=C(C(=O)O)O[C@H]([C@H](OC(=O)N(C)CCOCCOCCOCCOCC)[C@H](O)CO)[C@H]1NC(C)=O
• InChI: InChI=1S/C25H44N4O12/c1-5-36-8-9-38-12-13-39-11-10-37-7-6-29(4)25(35)41-22(19(32)15-30)23-21(28-17(3)31)18(27-16(2)26)14-20(40-23)24(33)34/h14,18-19,21-23,27,30,32H,2,5-13,15,26H2,1,3-4H3,(H,28,31)(H,33,34)/t18-,19-,21+,22-,23+/m1/s1
• InChIKey: PNLSZJHTOGBVIH-KRQRVDPASA-N
• XLogP: -1.88
• TPSA: 220.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	592.64
LogP ≤ 5	-1.88
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-3-acetamido-4-(1-aminoethenylamino)-2-[(1R,2R)-1-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethyl-methylcarbamoyl]oxy-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?

The IUPAC name of (2S,3S,4R)-3-acetamido-4-(1-aminoethenylamino)-2-[(1R,2R)-1-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethyl-methylcarbamoyl]oxy-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 166661746) is (2S,3S,4R)-3-acetamido-4-(1-aminoethenylamino)-2-[(1R,2R)-1-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethyl-methylcarbamoyl]oxy-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid.

What is the SMILES notation for (2S,3S,4R)-3-acetamido-4-(1-aminoethenylamino)-2-[(1R,2R)-1-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethyl-methylcarbamoyl]oxy-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?

The canonical SMILES for (2S,3S,4R)-3-acetamido-4-(1-aminoethenylamino)-2-[(1R,2R)-1-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethyl-methylcarbamoyl]oxy-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is C=C(N)N[C@@H]1C=C(C(=O)O)O[C@H]([C@H](OC(=O)N(C)CCOCCOCCOCCOCC)[C@H](O)CO)[C@H]1NC(C)=O.

What is the InChIKey of (2S,3S,4R)-3-acetamido-4-(1-aminoethenylamino)-2-[(1R,2R)-1-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethyl-methylcarbamoyl]oxy-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?

The InChIKey is PNLSZJHTOGBVIH-KRQRVDPASA-N. The full InChI is InChI=1S/C25H44N4O12/c1-5-36-8-9-38-12-13-39-11-10-37-7-6-29(4)25(35)41-22(19(32)15-30)23-21(28-17(3)31)18(27-16(2)26)14-20(40-23)24(33)34/h14,18-19,21-23,27,30,32H,2,5-13,15,26H2,1,3-4H3,(H,28,31)(H,33,34)/t18-,19-,21+,22-,23+/m1/s1.

What are the key properties of (2S,3S,4R)-3-acetamido-4-(1-aminoethenylamino)-2-[(1R,2R)-1-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethyl-methylcarbamoyl]oxy-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?

(2S,3S,4R)-3-acetamido-4-(1-aminoethenylamino)-2-[(1R,2R)-1-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethyl-methylcarbamoyl]oxy-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 592.64 g/mol, XLogP of -1.88, 21 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R)-3-acetamido-4-(1-aminoethenylamino)-2-[(1R,2R)-1-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethyl-methylcarbamoyl]oxy-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 166661746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).