(2R,3R,4S)-3-acetamido-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]acetyl]amino]ethyl-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethylamino]-2-oxoethoxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid
C44H75N11O21 — CID 161203510
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(2R,3R,4S)-3-acetamido-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]acetyl]amino]ethyl-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethylamino]-2-oxoethoxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCCCOCCOCCOCCOCCC(=O)N(CCNC(=O)CO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O)[C@H](O)CO)CCNC(=O)CO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O)[C@H](O)CO
InChIInChI=1S/C44H75N11O21/c1-4-10-69-12-14-71-16-17-72-15-13-70-11-5-34(64)55(8-6-49-32(62)22-73-37(28(60)20-56)39-35(51-24(2)58)26(53-43(45)46)18-30(75-39)41(65)66)9-7-50-33(63)23-74-38(29(61)21-57)40-36(52-25(3)59)27(54-44(47)48)19-31(76-40)42(67)68/h18-19,26-29,35-40,56-57,60-61H,4-17,20-23H2,1-3H3,(H,49,62)(H,50,63)(H,51,58)(H,52,59)(H,65,66)(H,67,68)(H4,45,46,53)(H4,47,48,54)/t26-,27-,28+,29+,35+,36+,37+,38+,39+,40+/m0/s1
InChIKeyUVHJHZBFXQHJCJ-XWTDDPGFSA-N
MW1094.14 g/mol
LogP-7.58
Rot. Bonds38
About (2R,3R,4S)-3-acetamido-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]acetyl]amino]ethyl-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethylamino]-2-oxoethoxy]-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-[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]acetyl]amino]ethyl-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethylamino]-2-oxoethoxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 161203510) has the molecular formula C44H75N11O21 and a molecular weight of 1094.14 g/mol. Its IUPAC name is (2R,3R,4S)-3-acetamido-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]acetyl]amino]ethyl-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethylamino]-2-oxoethoxy]-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-[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]acetyl]amino]ethyl-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethylamino]-2-oxoethoxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid |
|---|---|
| PubChem CID | 161203510 |
| Molecular Formula | C44H75N11O21 |
| Molecular Weight | 1094.14 g/mol |
| Exact Mass | 1093.51 |
| IUPAC Name | (2R,3R,4S)-3-acetamido-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]acetyl]amino]ethyl-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethylamino]-2-oxoethoxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid |
| SMILES | CCCOCCOCCOCCOCCC(=O)N(CCNC(=O)CO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O)[C@H](O)CO)CCNC(=O)CO[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/C44H75N11O21/c1-4-10-69-12-14-71-16-17-72-15-13-70-11-5-34(64)55(8-6-49-32(62)22-73-37(28(60)20-56)39-35(51-24(2)58)26(53-43(45)46)18-30(75-39)41(65)66)9-7-50-33(63)23-74-38(29(61)21-57)40-36(52-25(3)59)27(54-44(47)48)19-31(76-40)42(67)68/h18-19,26-29,35-40,56-57,60-61H,4-17,20-23H2,1-3H3,(H,49,62)(H,50,63)(H,51,58)(H,52,59)(H,65,66)(H,67,68)(H4,45,46,53)(H4,47,48,54)/t26-,27-,28+,29+,35+,36+,37+,38+,39+,40+/m0/s1 |
| InChIKey | UVHJHZBFXQHJCJ-XWTDDPGFSA-N |
| XLogP | -7.58 |
| TPSA | 494.87 Ų |
| H-Bond Donors | 14 |
| H-Bond Acceptors | 21 |
| Rotatable Bonds | 38 |
| Heavy Atoms | 76 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1094.14 |
| LogP ≤ 5 | -7.58 |
| H-Bond Donors ≤ 5 | 14 |
| H-Bond Acceptors ≤ 10 | 21 |
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,4S)-3-acetamido-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]acetyl]amino]ethyl-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethylamino]-2-oxoethoxy]-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-[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]acetyl]amino]ethyl-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethylamino]-2-oxoethoxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 161203510) is (2R,3R,4S)-3-acetamido-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]acetyl]amino]ethyl-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethylamino]-2-oxoethoxy]-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-[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]acetyl]amino]ethyl-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethylamino]-2-oxoethoxy]-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-[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]acetyl]amino]ethyl-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethylamino]-2-oxoethoxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid is CCCOCCOCCOCCOCCC(=O)N(CCNC(=O)CO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O)[C@H](O)CO)CCNC(=O)CO[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-[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]acetyl]amino]ethyl-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethylamino]-2-oxoethoxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is UVHJHZBFXQHJCJ-XWTDDPGFSA-N. The full InChI is InChI=1S/C44H75N11O21/c1-4-10-69-12-14-71-16-17-72-15-13-70-11-5-34(64)55(8-6-49-32(62)22-73-37(28(60)20-56)39-35(51-24(2)58)26(53-43(45)46)18-30(75-39)41(65)66)9-7-50-33(63)23-74-38(29(61)21-57)40-36(52-25(3)59)27(54-44(47)48)19-31(76-40)42(67)68/h18-19,26-29,35-40,56-57,60-61H,4-17,20-23H2,1-3H3,(H,49,62)(H,50,63)(H,51,58)(H,52,59)(H,65,66)(H,67,68)(H4,45,46,53)(H4,47,48,54)/t26-,27-,28+,29+,35+,36+,37+,38+,39+,40+/m0/s1.
What are the key properties of (2R,3R,4S)-3-acetamido-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]acetyl]amino]ethyl-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethylamino]-2-oxoethoxy]-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-[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]acetyl]amino]ethyl-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethylamino]-2-oxoethoxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 1094.14 g/mol, XLogP of -7.58, 38 rotatable bonds, 14 hydrogen bond donors, and 21 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-[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]acetyl]amino]ethyl-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethylamino]-2-oxoethoxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 161203510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 161203510 — identifiers, structure, computed properties (public domain)
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