(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]carbonyl-methylamino]ethoxy]ethyl-[3-[2-[2-[2-[[1-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]propyl]amino]ethoxy]ethyl-methylcarbamoyl]oxy-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid;methane

C60H108N14O26 — CID 167566071

IUPAC(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]carbonyl-methylamino]ethoxy]ethyl-[3-[2-[2-[2-[[1-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]propyl]amino]ethoxy]ethyl-methylcarbamoyl]oxy-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid;methane
SMILESC.CNC(=O)CCOCCOCCOCCOCCn1cc(COCCOCCOCCOCCCN(CCOCCN(C)C(=O)O[C@@H]([C@@H]2OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]2C)[C@H](O)CO)CCOCCN(C)C(=O)O[C@@H]([C@@H]2OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]2NC(C)=O)[C@H](O)CO)nn1
InChIInChI=1S/C59H104N14O26.CH4/c1-39-42(66-56(60)61)33-46(54(80)81)96-50(39)51(44(77)36-74)98-58(84)70(4)9-16-88-18-11-72(12-19-89-17-10-71(5)59(85)99-52(45(78)37-75)53-49(65-40(2)76)43(67-57(62)63)34-47(97-53)55(82)83)8-6-14-86-21-24-91-29-30-94-31-32-95-38-41-35-73(69-68-41)13-20-90-23-26-93-28-27-92-25-22-87-15-7-48(79)64-3;/h33-35,39,42-45,49-53,74-75,77-78H,6-32,36-38H2,1-5H3,(H,64,79)(H,65,76)(H,80,81)(H,82,83)(H4,60,61,66)(H4,62,63,67);1H4/t39-,42+,43+,44-,45-,49-,50-,51-,52-,53-;/m1./s1
InChIKeyFHMVCNSCWOPIHY-HORDBWCYSA-N
MW1441.60 g/mol
LogP-4.85
Rot. Bonds55

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]carbonyl-methylamino]ethoxy]ethyl-[3-[2-[2-[2-[[1-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]propyl]amino]ethoxy]ethyl-methylcarbamoyl]oxy-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid;methane

(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]carbonyl-methylamino]ethoxy]ethyl-[3-[2-[2-[2-[[1-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]propyl]amino]ethoxy]ethyl-methylcarbamoyl]oxy-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid;methane (PubChem CID 167566071) has the molecular formula C60H108N14O26 and a molecular weight of 1441.60 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]carbonyl-methylamino]ethoxy]ethyl-[3-[2-[2-[2-[[1-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]propyl]amino]ethoxy]ethyl-methylcarbamoyl]oxy-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid;methane.

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]carbonyl-methylamino]ethoxy]ethyl-[3-[2-[2-[2-[[1-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]propyl]amino]ethoxy]ethyl-methylcarbamoyl]oxy-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid;methane
PubChem CID167566071
Molecular FormulaC60H108N14O26
Molecular Weight1441.60 g/mol
Exact Mass1440.76
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]carbonyl-methylamino]ethoxy]ethyl-[3-[2-[2-[2-[[1-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]propyl]amino]ethoxy]ethyl-methylcarbamoyl]oxy-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid;methane
SMILESC.CNC(=O)CCOCCOCCOCCOCCn1cc(COCCOCCOCCOCCCN(CCOCCN(C)C(=O)O[C@@H]([C@@H]2OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]2C)[C@H](O)CO)CCOCCN(C)C(=O)O[C@@H]([C@@H]2OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]2NC(C)=O)[C@H](O)CO)nn1
InChIInChI=1S/C59H104N14O26.CH4/c1-39-42(66-56(60)61)33-46(54(80)81)96-50(39)51(44(77)36-74)98-58(84)70(4)9-16-88-18-11-72(12-19-89-17-10-71(5)59(85)99-52(45(78)37-75)53-49(65-40(2)76)43(67-57(62)63)34-47(97-53)55(82)83)8-6-14-86-21-24-91-29-30-94-31-32-95-38-41-35-73(69-68-41)13-20-90-23-26-93-28-27-92-25-22-87-15-7-48(79)64-3;/h33-35,39,42-45,49-53,74-75,77-78H,6-32,36-38H2,1-5H3,(H,64,79)(H,65,76)(H,80,81)(H,82,83)(H4,60,61,66)(H4,62,63,67);1H4/t39-,42+,43+,44-,45-,49-,50-,51-,52-,53-;/m1./s1
InChIKeyFHMVCNSCWOPIHY-HORDBWCYSA-N
XLogP-4.85
TPSA546.31 Ų
H-Bond Donors12
H-Bond Acceptors30
Rotatable Bonds55
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001441.60
LogP ≤ 5-4.85
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1030

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'}

Analyze (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]carbonyl-methylamino]ethoxy]ethyl-[3-[2-[2-[2-[[1-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]propyl]amino]ethoxy]ethyl-methylcarbamoyl]oxy-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid;methane with MolForge

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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]carbonyl-methylamino]ethoxy]ethyl-[3-[2-[2-[2-[[1-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]propyl]amino]ethoxy]ethyl-methylcarbamoyl]oxy-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid;methane?
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]carbonyl-methylamino]ethoxy]ethyl-[3-[2-[2-[2-[[1-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]propyl]amino]ethoxy]ethyl-methylcarbamoyl]oxy-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid;methane (CID 167566071) 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]carbonyl-methylamino]ethoxy]ethyl-[3-[2-[2-[2-[[1-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]propyl]amino]ethoxy]ethyl-methylcarbamoyl]oxy-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid;methane.
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]carbonyl-methylamino]ethoxy]ethyl-[3-[2-[2-[2-[[1-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]propyl]amino]ethoxy]ethyl-methylcarbamoyl]oxy-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid;methane?
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]carbonyl-methylamino]ethoxy]ethyl-[3-[2-[2-[2-[[1-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]propyl]amino]ethoxy]ethyl-methylcarbamoyl]oxy-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid;methane is C.CNC(=O)CCOCCOCCOCCOCCn1cc(COCCOCCOCCOCCCN(CCOCCN(C)C(=O)O[C@@H]([C@@H]2OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]2C)[C@H](O)CO)CCOCCN(C)C(=O)O[C@@H]([C@@H]2OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]2NC(C)=O)[C@H](O)CO)nn1.
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]carbonyl-methylamino]ethoxy]ethyl-[3-[2-[2-[2-[[1-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]propyl]amino]ethoxy]ethyl-methylcarbamoyl]oxy-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid;methane?
The InChIKey is FHMVCNSCWOPIHY-HORDBWCYSA-N. The full InChI is InChI=1S/C59H104N14O26.CH4/c1-39-42(66-56(60)61)33-46(54(80)81)96-50(39)51(44(77)36-74)98-58(84)70(4)9-16-88-18-11-72(12-19-89-17-10-71(5)59(85)99-52(45(78)37-75)53-49(65-40(2)76)43(67-57(62)63)34-47(97-53)55(82)83)8-6-14-86-21-24-91-29-30-94-31-32-95-38-41-35-73(69-68-41)13-20-90-23-26-93-28-27-92-25-22-87-15-7-48(79)64-3;/h33-35,39,42-45,49-53,74-75,77-78H,6-32,36-38H2,1-5H3,(H,64,79)(H,65,76)(H,80,81)(H,82,83)(H4,60,61,66)(H4,62,63,67);1H4/t39-,42+,43+,44-,45-,49-,50-,51-,52-,53-;/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]carbonyl-methylamino]ethoxy]ethyl-[3-[2-[2-[2-[[1-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]propyl]amino]ethoxy]ethyl-methylcarbamoyl]oxy-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid;methane?
(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]carbonyl-methylamino]ethoxy]ethyl-[3-[2-[2-[2-[[1-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]propyl]amino]ethoxy]ethyl-methylcarbamoyl]oxy-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid;methane has a molecular weight of 1441.60 g/mol, XLogP of -4.85, 55 rotatable bonds, 12 hydrogen bond donors, and 30 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]carbonyl-methylamino]ethoxy]ethyl-[3-[2-[2-[2-[[1-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]propyl]amino]ethoxy]ethyl-methylcarbamoyl]oxy-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid;methane is sourced from PubChem (CID 167566071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).