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

C46H80N10O22 — CID 167547349

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

(2R,3R,4R)-2-[(1R,2R)-1-[2-[2-[2-[2-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]ethoxy]ethyl-[3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]ethylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 167547349) has the molecular formula C46H80N10O22 and a molecular weight of 1125.19 g/mol. Its IUPAC name is (2R,3R,4R)-2-[(1R,2R)-1-[2-[2-[2-[2-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]ethoxy]ethyl-[3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]ethylcarbamoyloxy]-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-[2-[2-[2-[2-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]ethoxy]ethyl-[3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]ethylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid
• PubChem CID: 167547349
• Molecular Formula: C46H80N10O22
• Molecular Weight: 1125.19 g/mol
• Exact Mass: 1124.54
• IUPAC Name: (2R,3R,4R)-2-[(1R,2R)-1-[2-[2-[2-[2-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]ethoxy]ethyl-[3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]ethylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid
• SMILES: CCCCOCCOCCOCCOCCC(=O)N(CCOCCNC(=O)O[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1C)[C@H](O)CO)CCOCCNC(=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
• InChI: InChI=1S/C46H80N10O22/c1-4-5-11-69-17-19-73-21-22-74-20-18-70-12-6-35(62)56(9-15-71-13-7-51-45(67)77-38(31(60)25-57)37-27(2)29(54-43(47)48)23-33(75-37)41(63)64)10-16-72-14-8-52-46(68)78-39(32(61)26-58)40-36(53-28(3)59)30(55-44(49)50)24-34(76-40)42(65)66/h23-24,27,29-32,36-40,57-58,60-61H,4-22,25-26H2,1-3H3,(H,51,67)(H,52,68)(H,53,59)(H,63,64)(H,65,66)(H4,47,48,54)(H4,49,50,55)/t27-,29+,30+,31-,32-,36-,37-,38-,39-,40-/m1/s1
• InChIKey: BYNXEIXOTGHWGU-VNTZEXSVSA-N
• XLogP: -4.84
• TPSA: 484.23 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 22
• Rotatable Bonds: 40
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1125.19
LogP ≤ 5	-4.84
H-Bond Donors ≤ 5	13
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-[2-[2-[2-[2-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]ethoxy]ethyl-[3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]ethylcarbamoyloxy]-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-[2-[2-[2-[2-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]ethoxy]ethyl-[3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]ethylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 167547349) is (2R,3R,4R)-2-[(1R,2R)-1-[2-[2-[2-[2-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]ethoxy]ethyl-[3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]ethylcarbamoyloxy]-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-[2-[2-[2-[2-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]ethoxy]ethyl-[3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]ethylcarbamoyloxy]-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-[2-[2-[2-[2-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]ethoxy]ethyl-[3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]ethylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid is CCCCOCCOCCOCCOCCC(=O)N(CCOCCNC(=O)O[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1C)[C@H](O)CO)CCOCCNC(=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.

What is the InChIKey of (2R,3R,4R)-2-[(1R,2R)-1-[2-[2-[2-[2-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]ethoxy]ethyl-[3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]ethylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid?

The InChIKey is BYNXEIXOTGHWGU-VNTZEXSVSA-N. The full InChI is InChI=1S/C46H80N10O22/c1-4-5-11-69-17-19-73-21-22-74-20-18-70-12-6-35(62)56(9-15-71-13-7-51-45(67)77-38(31(60)25-57)37-27(2)29(54-43(47)48)23-33(75-37)41(63)64)10-16-72-14-8-52-46(68)78-39(32(61)26-58)40-36(53-28(3)59)30(55-44(49)50)24-34(76-40)42(65)66/h23-24,27,29-32,36-40,57-58,60-61H,4-22,25-26H2,1-3H3,(H,51,67)(H,52,68)(H,53,59)(H,63,64)(H,65,66)(H4,47,48,54)(H4,49,50,55)/t27-,29+,30+,31-,32-,36-,37-,38-,39-,40-/m1/s1.

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

(2R,3R,4R)-2-[(1R,2R)-1-[2-[2-[2-[2-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]ethoxy]ethyl-[3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]ethylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 1125.19 g/mol, XLogP of -4.84, 40 rotatable bonds, 13 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R)-2-[(1R,2R)-1-[2-[2-[2-[2-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]ethoxy]ethyl-[3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]ethylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 167547349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).