(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-2,3-dihydroxy-1-(2-methoxyethylcarbamoyloxy)propyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

C16H27N5O9 — CID 121225608

IUPAC(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-2,3-dihydroxy-1-(2-methoxyethylcarbamoyloxy)propyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCOCCNC(=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
InChIInChI=1S/C16H27N5O9/c1-7(23)20-11-8(21-15(17)18)5-10(14(25)26)29-13(11)12(9(24)6-22)30-16(27)19-3-4-28-2/h5,8-9,11-13,22,24H,3-4,6H2,1-2H3,(H,19,27)(H,20,23)(H,25,26)(H4,17,18,21)/t8-,9+,11+,12+,13+/m0/s1
InChIKeyVAIHIAVLWLNYQQ-IINAIABHSA-N
MW433.42 g/mol
LogP-3.41
Rot. Bonds10

About (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-2,3-dihydroxy-1-(2-methoxyethylcarbamoyloxy)propyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-2,3-dihydroxy-1-(2-methoxyethylcarbamoyloxy)propyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 121225608) has the molecular formula C16H27N5O9 and a molecular weight of 433.42 g/mol. Its IUPAC name is (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-2,3-dihydroxy-1-(2-methoxyethylcarbamoyloxy)propyl]-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-2,3-dihydroxy-1-(2-methoxyethylcarbamoyloxy)propyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID121225608
Molecular FormulaC16H27N5O9
Molecular Weight433.42 g/mol
Exact Mass433.18
IUPAC Name(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-2,3-dihydroxy-1-(2-methoxyethylcarbamoyloxy)propyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCOCCNC(=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
InChIInChI=1S/C16H27N5O9/c1-7(23)20-11-8(21-15(17)18)5-10(14(25)26)29-13(11)12(9(24)6-22)30-16(27)19-3-4-28-2/h5,8-9,11-13,22,24H,3-4,6H2,1-2H3,(H,19,27)(H,20,23)(H,25,26)(H4,17,18,21)/t8-,9+,11+,12+,13+/m0/s1
InChIKeyVAIHIAVLWLNYQQ-IINAIABHSA-N
XLogP-3.41
TPSA228.05 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.42
LogP ≤ 5-3.41
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-2,3-dihydroxy-1-(2-methoxyethylcarbamoyloxy)propyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-2,3-dihydroxy-1-(2-methoxyethylcarbamoyloxy)propyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 121225608) is (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-2,3-dihydroxy-1-(2-methoxyethylcarbamoyloxy)propyl]-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-2,3-dihydroxy-1-(2-methoxyethylcarbamoyloxy)propyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-2,3-dihydroxy-1-(2-methoxyethylcarbamoyloxy)propyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is COCCNC(=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-4-(diaminomethylideneamino)-2-[(1R,2R)-2,3-dihydroxy-1-(2-methoxyethylcarbamoyloxy)propyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is VAIHIAVLWLNYQQ-IINAIABHSA-N. The full InChI is InChI=1S/C16H27N5O9/c1-7(23)20-11-8(21-15(17)18)5-10(14(25)26)29-13(11)12(9(24)6-22)30-16(27)19-3-4-28-2/h5,8-9,11-13,22,24H,3-4,6H2,1-2H3,(H,19,27)(H,20,23)(H,25,26)(H4,17,18,21)/t8-,9+,11+,12+,13+/m0/s1.
What are the key properties of (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-2,3-dihydroxy-1-(2-methoxyethylcarbamoyloxy)propyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-2,3-dihydroxy-1-(2-methoxyethylcarbamoyloxy)propyl]-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 433.42 g/mol, XLogP of -3.41, 10 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-2,3-dihydroxy-1-(2-methoxyethylcarbamoyloxy)propyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 121225608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).