(2R,3R,4R)-2-[(1R,2R)-1-[2-[3-[3-[3-[3-[[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]propoxy]propyl-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoyl]amino]propoxy]propylamino]-2-oxoethoxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid
C51H90N10O22 — CID 159561050
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(2R,3R,4R)-2-[(1R,2R)-1-[2-[3-[3-[3-[3-[[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]propoxy]propyl-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoyl]amino]propoxy]propylamino]-2-oxoethoxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCCCOCCOCCOCCOCCC(=O)N(CCCOCCCNC(=O)COC([C@H](O)CO)[C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1C)CCCOCCCNC(=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/C51H90N10O22/c1-4-14-74-20-22-78-24-25-79-23-21-77-19-9-42(69)61(12-7-17-75-15-5-10-56-40(67)30-80-45(36(65)28-62)44-32(2)34(59-50(52)53)26-38(82-44)48(70)71)13-8-18-76-16-6-11-57-41(68)31-81-46(37(66)29-63)47-43(58-33(3)64)35(60-51(54)55)27-39(83-47)49(72)73/h26-27,32,34-37,43-47,62-63,65-66H,4-25,28-31H2,1-3H3,(H,56,67)(H,57,68)(H,58,64)(H,70,71)(H,72,73)(H4,52,53,59)(H4,54,55,60)/t32-,34+,35+,36-,37-,43-,44-,45?,46-,47-/m1/s1
InChIKeyMGPWTDYKXCGEMR-DXMOTUQMSA-N
MW1195.33 g/mol
LogP-4.86
Rot. Bonds47
About (2R,3R,4R)-2-[(1R,2R)-1-[2-[3-[3-[3-[3-[[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]propoxy]propyl-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoyl]amino]propoxy]propylamino]-2-oxoethoxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid
(2R,3R,4R)-2-[(1R,2R)-1-[2-[3-[3-[3-[3-[[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]propoxy]propyl-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoyl]amino]propoxy]propylamino]-2-oxoethoxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 159561050) has the molecular formula C51H90N10O22 and a molecular weight of 1195.33 g/mol. Its IUPAC name is (2R,3R,4R)-2-[(1R,2R)-1-[2-[3-[3-[3-[3-[[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]propoxy]propyl-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoyl]amino]propoxy]propylamino]-2-oxoethoxy]-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-[3-[3-[3-[3-[[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]propoxy]propyl-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoyl]amino]propoxy]propylamino]-2-oxoethoxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid |
|---|---|
| PubChem CID | 159561050 |
| Molecular Formula | C51H90N10O22 |
| Molecular Weight | 1195.33 g/mol |
| Exact Mass | 1194.62 |
| IUPAC Name | (2R,3R,4R)-2-[(1R,2R)-1-[2-[3-[3-[3-[3-[[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]propoxy]propyl-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoyl]amino]propoxy]propylamino]-2-oxoethoxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid |
| SMILES | CCCOCCOCCOCCOCCC(=O)N(CCCOCCCNC(=O)COC([C@H](O)CO)[C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1C)CCCOCCCNC(=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/C51H90N10O22/c1-4-14-74-20-22-78-24-25-79-23-21-77-19-9-42(69)61(12-7-17-75-15-5-10-56-40(67)30-80-45(36(65)28-62)44-32(2)34(59-50(52)53)26-38(82-44)48(70)71)13-8-18-76-16-6-11-57-41(68)31-81-46(37(66)29-63)47-43(58-33(3)64)35(60-51(54)55)27-39(83-47)49(72)73/h26-27,32,34-37,43-47,62-63,65-66H,4-25,28-31H2,1-3H3,(H,56,67)(H,57,68)(H,58,64)(H,70,71)(H,72,73)(H4,52,53,59)(H4,54,55,60)/t32-,34+,35+,36-,37-,43-,44-,45?,46-,47-/m1/s1 |
| InChIKey | MGPWTDYKXCGEMR-DXMOTUQMSA-N |
| XLogP | -4.86 |
| TPSA | 484.23 Ų |
| H-Bond Donors | 13 |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 47 |
| Heavy Atoms | 83 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1195.33 |
| LogP ≤ 5 | -4.86 |
| 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-[3-[3-[3-[3-[[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]propoxy]propyl-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoyl]amino]propoxy]propylamino]-2-oxoethoxy]-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-[3-[3-[3-[3-[[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]propoxy]propyl-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoyl]amino]propoxy]propylamino]-2-oxoethoxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 159561050) is (2R,3R,4R)-2-[(1R,2R)-1-[2-[3-[3-[3-[3-[[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]propoxy]propyl-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoyl]amino]propoxy]propylamino]-2-oxoethoxy]-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-[3-[3-[3-[3-[[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]propoxy]propyl-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoyl]amino]propoxy]propylamino]-2-oxoethoxy]-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-[3-[3-[3-[3-[[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]propoxy]propyl-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoyl]amino]propoxy]propylamino]-2-oxoethoxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid is CCCOCCOCCOCCOCCC(=O)N(CCCOCCCNC(=O)COC([C@H](O)CO)[C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1C)CCCOCCCNC(=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,4R)-2-[(1R,2R)-1-[2-[3-[3-[3-[3-[[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]propoxy]propyl-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoyl]amino]propoxy]propylamino]-2-oxoethoxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is MGPWTDYKXCGEMR-DXMOTUQMSA-N. The full InChI is InChI=1S/C51H90N10O22/c1-4-14-74-20-22-78-24-25-79-23-21-77-19-9-42(69)61(12-7-17-75-15-5-10-56-40(67)30-80-45(36(65)28-62)44-32(2)34(59-50(52)53)26-38(82-44)48(70)71)13-8-18-76-16-6-11-57-41(68)31-81-46(37(66)29-63)47-43(58-33(3)64)35(60-51(54)55)27-39(83-47)49(72)73/h26-27,32,34-37,43-47,62-63,65-66H,4-25,28-31H2,1-3H3,(H,56,67)(H,57,68)(H,58,64)(H,70,71)(H,72,73)(H4,52,53,59)(H4,54,55,60)/t32-,34+,35+,36-,37-,43-,44-,45?,46-,47-/m1/s1.
What are the key properties of (2R,3R,4R)-2-[(1R,2R)-1-[2-[3-[3-[3-[3-[[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]propoxy]propyl-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoyl]amino]propoxy]propylamino]-2-oxoethoxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2R,3R,4R)-2-[(1R,2R)-1-[2-[3-[3-[3-[3-[[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]propoxy]propyl-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoyl]amino]propoxy]propylamino]-2-oxoethoxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 1195.33 g/mol, XLogP of -4.86, 47 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-[3-[3-[3-[3-[[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]propoxy]propyl-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoyl]amino]propoxy]propylamino]-2-oxoethoxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 159561050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159561050 — identifiers, structure, computed properties (public domain)
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