(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid

C54H91N11O27 — CID 166661592

About (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid

(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 166661592) has the molecular formula C54H91N11O27 and a molecular weight of 1326.37 g/mol. Its IUPAC name is (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid
• PubChem CID: 166661592
• Molecular Formula: C54H91N11O27
• Molecular Weight: 1326.37 g/mol
• Exact Mass: 1325.61
• IUPAC Name: (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid
• SMILES: C#CCOCCOCCOCCOCCC(=O)N(CCOCCOCCOCCNC(=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)CCOCCOCCOCCNC(=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/C54H91N11O27/c1-4-10-79-16-22-85-28-29-86-23-17-80-11-5-42(72)65(8-14-83-20-26-87-24-18-81-12-6-59-53(77)91-45(38(70)32-66)47-43(61-34(2)68)36(63-51(55)56)30-40(89-47)49(73)74)9-15-84-21-27-88-25-19-82-13-7-60-54(78)92-46(39(71)33-67)48-44(62-35(3)69)37(64-52(57)58)31-41(90-48)50(75)76/h1,30-31,36-39,43-48,66-67,70-71H,5-29,32-33H2,2-3H3,(H,59,77)(H,60,78)(H,61,68)(H,62,69)(H,73,74)(H,75,76)(H4,55,56,63)(H4,57,58,64)/t36-,37-,38+,39+,43+,44+,45+,46+,47+,48+/m0/s1
• InChIKey: FQTZMNGGIZTGOI-BIRQYPSZSA-N
• XLogP: -7.07
• TPSA: 550.25 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 27
• Rotatable Bonds: 51
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1326.37
LogP ≤ 5	-7.07
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	27

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,4S)-3-acetamido-2-[(1R,2R)-1-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid?

The IUPAC name of (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 166661592) is (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid.

What is the SMILES notation for (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid?

The canonical SMILES for (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid is C#CCOCCOCCOCCOCCC(=O)N(CCOCCOCCOCCNC(=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)CCOCCOCCOCCNC(=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,4S)-3-acetamido-2-[(1R,2R)-1-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid?

The InChIKey is FQTZMNGGIZTGOI-BIRQYPSZSA-N. The full InChI is InChI=1S/C54H91N11O27/c1-4-10-79-16-22-85-28-29-86-23-17-80-11-5-42(72)65(8-14-83-20-26-87-24-18-81-12-6-59-53(77)91-45(38(70)32-66)47-43(61-34(2)68)36(63-51(55)56)30-40(89-47)49(73)74)9-15-84-21-27-88-25-19-82-13-7-60-54(78)92-46(39(71)33-67)48-44(62-35(3)69)37(64-52(57)58)31-41(90-48)50(75)76/h1,30-31,36-39,43-48,66-67,70-71H,5-29,32-33H2,2-3H3,(H,59,77)(H,60,78)(H,61,68)(H,62,69)(H,73,74)(H,75,76)(H4,55,56,63)(H4,57,58,64)/t36-,37-,38+,39+,43+,44+,45+,46+,47+,48+/m0/s1.

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

(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 1326.37 g/mol, XLogP of -7.07, 51 rotatable bonds, 14 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 166661592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).