(2R,3R,4R)-4-(diaminomethylideneamino)-2-[(1R,2R)-2,3-dihydroxy-1-[4-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]butanoyloxy]propyl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid

C24H39N3O11 — CID 159699542

About (2R,3R,4R)-4-(diaminomethylideneamino)-2-[(1R,2R)-2,3-dihydroxy-1-[4-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]butanoyloxy]propyl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid

(2R,3R,4R)-4-(diaminomethylideneamino)-2-[(1R,2R)-2,3-dihydroxy-1-[4-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]butanoyloxy]propyl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 159699542) has the molecular formula C24H39N3O11 and a molecular weight of 545.59 g/mol. Its IUPAC name is (2R,3R,4R)-4-(diaminomethylideneamino)-2-[(1R,2R)-2,3-dihydroxy-1-[4-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]butanoyloxy]propyl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3R,4R)-4-(diaminomethylideneamino)-2-[(1R,2R)-2,3-dihydroxy-1-[4-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]butanoyloxy]propyl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid
• PubChem CID: 159699542
• Molecular Formula: C24H39N3O11
• Molecular Weight: 545.59 g/mol
• Exact Mass: 545.26
• IUPAC Name: (2R,3R,4R)-4-(diaminomethylideneamino)-2-[(1R,2R)-2,3-dihydroxy-1-[4-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]butanoyloxy]propyl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid
• SMILES: C#CCOCCOCCOCCOCCCC(=O)O[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1C)[C@H](O)CO
• InChI: InChI=1S/C24H39N3O11/c1-3-6-33-8-10-35-12-13-36-11-9-34-7-4-5-20(30)38-22(18(29)15-28)21-16(2)17(27-24(25)26)14-19(37-21)23(31)32/h1,14,16-18,21-22,28-29H,4-13,15H2,2H3,(H,31,32)(H4,25,26,27)/t16-,17+,18-,21-,22-/m1/s1
• InChIKey: MXLFRZSAISMSQL-PEWUMXJESA-N
• XLogP: -1.62
• TPSA: 214.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.59
LogP ≤ 5	-1.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-4-(diaminomethylideneamino)-2-[(1R,2R)-2,3-dihydroxy-1-[4-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]butanoyloxy]propyl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid?

The IUPAC name of (2R,3R,4R)-4-(diaminomethylideneamino)-2-[(1R,2R)-2,3-dihydroxy-1-[4-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]butanoyloxy]propyl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 159699542) is (2R,3R,4R)-4-(diaminomethylideneamino)-2-[(1R,2R)-2,3-dihydroxy-1-[4-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]butanoyloxy]propyl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid.

What is the SMILES notation for (2R,3R,4R)-4-(diaminomethylideneamino)-2-[(1R,2R)-2,3-dihydroxy-1-[4-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]butanoyloxy]propyl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid?

The canonical SMILES for (2R,3R,4R)-4-(diaminomethylideneamino)-2-[(1R,2R)-2,3-dihydroxy-1-[4-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]butanoyloxy]propyl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid is C#CCOCCOCCOCCOCCCC(=O)O[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1C)[C@H](O)CO.

What is the InChIKey of (2R,3R,4R)-4-(diaminomethylideneamino)-2-[(1R,2R)-2,3-dihydroxy-1-[4-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]butanoyloxy]propyl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid?

The InChIKey is MXLFRZSAISMSQL-PEWUMXJESA-N. The full InChI is InChI=1S/C24H39N3O11/c1-3-6-33-8-10-35-12-13-36-11-9-34-7-4-5-20(30)38-22(18(29)15-28)21-16(2)17(27-24(25)26)14-19(37-21)23(31)32/h1,14,16-18,21-22,28-29H,4-13,15H2,2H3,(H,31,32)(H4,25,26,27)/t16-,17+,18-,21-,22-/m1/s1.

What are the key properties of (2R,3R,4R)-4-(diaminomethylideneamino)-2-[(1R,2R)-2,3-dihydroxy-1-[4-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]butanoyloxy]propyl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid?

(2R,3R,4R)-4-(diaminomethylideneamino)-2-[(1R,2R)-2,3-dihydroxy-1-[4-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]butanoyloxy]propyl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 545.59 g/mol, XLogP of -1.62, 20 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R)-4-(diaminomethylideneamino)-2-[(1R,2R)-2,3-dihydroxy-1-[4-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]butanoyloxy]propyl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 159699542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).