(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-3-(2-ethylhexanoyloxy)-2-hydroxy-1-methoxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

C21H36N4O8 — CID 44574205

IUPAC(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-3-(2-ethylhexanoyloxy)-2-hydroxy-1-methoxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCCCCC(CC)C(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O
InChIInChI=1S/C21H36N4O8/c1-5-7-8-12(6-2)20(30)32-10-14(27)17(31-4)18-16(24-11(3)26)13(25-21(22)23)9-15(33-18)19(28)29/h9,12-14,16-18,27H,5-8,10H2,1-4H3,(H,24,26)(H,28,29)(H4,22,23,25)/t12?,13-,14+,16+,17+,18+/m0/s1
InChIKeyVHYDVUKKIOVBFZ-DNMIRGEBSA-N
MW472.54 g/mol
LogP-0.36
Rot. Bonds13

About (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-3-(2-ethylhexanoyloxy)-2-hydroxy-1-methoxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-3-(2-ethylhexanoyloxy)-2-hydroxy-1-methoxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 44574205) has the molecular formula C21H36N4O8 and a molecular weight of 472.54 g/mol. Its IUPAC name is (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-3-(2-ethylhexanoyloxy)-2-hydroxy-1-methoxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-3-(2-ethylhexanoyloxy)-2-hydroxy-1-methoxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID44574205
Molecular FormulaC21H36N4O8
Molecular Weight472.54 g/mol
Exact Mass472.25
IUPAC Name(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-3-(2-ethylhexanoyloxy)-2-hydroxy-1-methoxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCCCCC(CC)C(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O
InChIInChI=1S/C21H36N4O8/c1-5-7-8-12(6-2)20(30)32-10-14(27)17(31-4)18-16(24-11(3)26)13(25-21(22)23)9-15(33-18)19(28)29/h9,12-14,16-18,27H,5-8,10H2,1-4H3,(H,24,26)(H,28,29)(H4,22,23,25)/t12?,13-,14+,16+,17+,18+/m0/s1
InChIKeyVHYDVUKKIOVBFZ-DNMIRGEBSA-N
XLogP-0.36
TPSA195.79 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 5-0.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-3-(2-ethylhexanoyloxy)-2-hydroxy-1-methoxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-3-(2-ethylhexanoyloxy)-2-hydroxy-1-methoxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 44574205) is (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-3-(2-ethylhexanoyloxy)-2-hydroxy-1-methoxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-3-(2-ethylhexanoyloxy)-2-hydroxy-1-methoxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-3-(2-ethylhexanoyloxy)-2-hydroxy-1-methoxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is CCCCC(CC)C(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O.
What is the InChIKey of (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-3-(2-ethylhexanoyloxy)-2-hydroxy-1-methoxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is VHYDVUKKIOVBFZ-DNMIRGEBSA-N. The full InChI is InChI=1S/C21H36N4O8/c1-5-7-8-12(6-2)20(30)32-10-14(27)17(31-4)18-16(24-11(3)26)13(25-21(22)23)9-15(33-18)19(28)29/h9,12-14,16-18,27H,5-8,10H2,1-4H3,(H,24,26)(H,28,29)(H4,22,23,25)/t12?,13-,14+,16+,17+,18+/m0/s1.
What are the key properties of (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-3-(2-ethylhexanoyloxy)-2-hydroxy-1-methoxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-3-(2-ethylhexanoyloxy)-2-hydroxy-1-methoxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 472.54 g/mol, XLogP of -0.36, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-3-(2-ethylhexanoyloxy)-2-hydroxy-1-methoxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 44574205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).