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

C19H34N6O8 — CID 5273283

IUPAC(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-(6-aminohexylcarbamoyloxy)-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H]([C@H](OC(=O)NCCCCCCN)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N=C(N)N
InChIInChI=1S/C19H34N6O8/c1-10(27)24-14-11(25-18(21)22)8-13(17(29)30)32-16(14)15(12(28)9-26)33-19(31)23-7-5-3-2-4-6-20/h8,11-12,14-16,26,28H,2-7,9,20H2,1H3,(H,23,31)(H,24,27)(H,29,30)(H4,21,22,25)/t11-,12+,14+,15+,16+/m0/s1
InChIKeyUJHGUMWVUGECHO-OVJXPFRRSA-N
MW474.52 g/mol
LogP-2.53
Rot. Bonds13

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

(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-(6-aminohexylcarbamoyloxy)-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 5273283) has the molecular formula C19H34N6O8 and a molecular weight of 474.52 g/mol. Its IUPAC name is (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-(6-aminohexylcarbamoyloxy)-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-(6-aminohexylcarbamoyloxy)-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID5273283
Molecular FormulaC19H34N6O8
Molecular Weight474.52 g/mol
Exact Mass474.24
IUPAC Name(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-(6-aminohexylcarbamoyloxy)-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H]([C@H](OC(=O)NCCCCCCN)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N=C(N)N
InChIInChI=1S/C19H34N6O8/c1-10(27)24-14-11(25-18(21)22)8-13(17(29)30)32-16(14)15(12(28)9-26)33-19(31)23-7-5-3-2-4-6-20/h8,11-12,14-16,26,28H,2-7,9,20H2,1H3,(H,23,31)(H,24,27)(H,29,30)(H4,21,22,25)/t11-,12+,14+,15+,16+/m0/s1
InChIKeyUJHGUMWVUGECHO-OVJXPFRRSA-N
XLogP-2.53
TPSA244.84 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.52
LogP ≤ 5-2.53
H-Bond Donors ≤ 58
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-2-[(1R,2R)-1-(6-aminohexylcarbamoyloxy)-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-(6-aminohexylcarbamoyloxy)-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 5273283) is (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-(6-aminohexylcarbamoyloxy)-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-(6-aminohexylcarbamoyloxy)-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-(6-aminohexylcarbamoyloxy)-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid is CC(=O)N[C@H]1[C@H]([C@H](OC(=O)NCCCCCCN)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N=C(N)N.
What is the InChIKey of (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-(6-aminohexylcarbamoyloxy)-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is UJHGUMWVUGECHO-OVJXPFRRSA-N. The full InChI is InChI=1S/C19H34N6O8/c1-10(27)24-14-11(25-18(21)22)8-13(17(29)30)32-16(14)15(12(28)9-26)33-19(31)23-7-5-3-2-4-6-20/h8,11-12,14-16,26,28H,2-7,9,20H2,1H3,(H,23,31)(H,24,27)(H,29,30)(H4,21,22,25)/t11-,12+,14+,15+,16+/m0/s1.
What are the key properties of (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-(6-aminohexylcarbamoyloxy)-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-(6-aminohexylcarbamoyloxy)-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 474.52 g/mol, XLogP of -2.53, 13 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-(6-aminohexylcarbamoyloxy)-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 5273283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).