(2R,3R,4R)-2-[(1R,2R)-1-[4-[2-[2-[[6-[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]-6-oxohexyl]-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]ethoxy]butanoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid

C49H84N8O22 — CID 159815606

About (2R,3R,4R)-2-[(1R,2R)-1-[4-[2-[2-[[6-[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]-6-oxohexyl]-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]ethoxy]butanoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid

(2R,3R,4R)-2-[(1R,2R)-1-[4-[2-[2-[[6-[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]-6-oxohexyl]-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]ethoxy]butanoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 159815606) has the molecular formula C49H84N8O22 and a molecular weight of 1137.24 g/mol. Its IUPAC name is (2R,3R,4R)-2-[(1R,2R)-1-[4-[2-[2-[[6-[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]-6-oxohexyl]-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]ethoxy]butanoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3R,4R)-2-[(1R,2R)-1-[4-[2-[2-[[6-[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]-6-oxohexyl]-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]ethoxy]butanoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid
• PubChem CID: 159815606
• Molecular Formula: C49H84N8O22
• Molecular Weight: 1137.24 g/mol
• Exact Mass: 1136.57
• IUPAC Name: (2R,3R,4R)-2-[(1R,2R)-1-[4-[2-[2-[[6-[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]-6-oxohexyl]-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]ethoxy]butanoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid
• SMILES: CCCOCCOCCOCCOCCC(=O)N(CCCCCC(=O)O[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O)[C@H](O)CO)CCOCCOCCCC(=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/C49H84N8O22/c1-4-14-70-18-22-74-24-25-75-23-20-72-16-11-38(63)57(12-7-5-6-9-39(64)79-44(35(62)29-59)45-41(54-31(3)60)33(56-49(52)53)27-37(77-45)47(68)69)13-17-73-21-19-71-15-8-10-40(65)78-43(34(61)28-58)42-30(2)32(55-48(50)51)26-36(76-42)46(66)67/h26-27,30,32-35,41-45,58-59,61-62H,4-25,28-29H2,1-3H3,(H,54,60)(H,66,67)(H,68,69)(H4,50,51,55)(H4,52,53,56)/t30-,32+,33+,34-,35-,41-,42-,43-,44-,45-/m1/s1
• InChIKey: NLORLDJXQTYVDT-MUDKMKHYSA-N
• XLogP: -3.26
• TPSA: 460.17 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 22
• Rotatable Bonds: 43
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1137.24
LogP ≤ 5	-3.26
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	22

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'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-2-[(1R,2R)-1-[4-[2-[2-[[6-[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]-6-oxohexyl]-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]ethoxy]butanoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid?

The IUPAC name of (2R,3R,4R)-2-[(1R,2R)-1-[4-[2-[2-[[6-[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]-6-oxohexyl]-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]ethoxy]butanoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 159815606) is (2R,3R,4R)-2-[(1R,2R)-1-[4-[2-[2-[[6-[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]-6-oxohexyl]-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]ethoxy]butanoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid.

What is the SMILES notation for (2R,3R,4R)-2-[(1R,2R)-1-[4-[2-[2-[[6-[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]-6-oxohexyl]-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]ethoxy]butanoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid?

The canonical SMILES for (2R,3R,4R)-2-[(1R,2R)-1-[4-[2-[2-[[6-[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]-6-oxohexyl]-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]ethoxy]butanoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid is CCCOCCOCCOCCOCCC(=O)N(CCCCCC(=O)O[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O)[C@H](O)CO)CCOCCOCCCC(=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)-2-[(1R,2R)-1-[4-[2-[2-[[6-[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]-6-oxohexyl]-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]ethoxy]butanoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid?

The InChIKey is NLORLDJXQTYVDT-MUDKMKHYSA-N. The full InChI is InChI=1S/C49H84N8O22/c1-4-14-70-18-22-74-24-25-75-23-20-72-16-11-38(63)57(12-7-5-6-9-39(64)79-44(35(62)29-59)45-41(54-31(3)60)33(56-49(52)53)27-37(77-45)47(68)69)13-17-73-21-19-71-15-8-10-40(65)78-43(34(61)28-58)42-30(2)32(55-48(50)51)26-36(76-42)46(66)67/h26-27,30,32-35,41-45,58-59,61-62H,4-25,28-29H2,1-3H3,(H,54,60)(H,66,67)(H,68,69)(H4,50,51,55)(H4,52,53,56)/t30-,32+,33+,34-,35-,41-,42-,43-,44-,45-/m1/s1.

What are the key properties of (2R,3R,4R)-2-[(1R,2R)-1-[4-[2-[2-[[6-[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]-6-oxohexyl]-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]ethoxy]butanoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid?

(2R,3R,4R)-2-[(1R,2R)-1-[4-[2-[2-[[6-[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]-6-oxohexyl]-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]ethoxy]butanoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 1137.24 g/mol, XLogP of -3.26, 43 rotatable bonds, 11 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R)-2-[(1R,2R)-1-[4-[2-[2-[[6-[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]-6-oxohexyl]-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]ethoxy]butanoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 159815606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).