(2S)-5-acetamido-4-(diaminomethylideneamino)-6-(3-dodecanoyloxy-1-fluoro-2-hydroxypropyl)-3,6-dihydro-2H-pyran-2-carboxylic acid

C24H41FN4O7 — CID 20719885

IUPAC(2S)-5-acetamido-4-(diaminomethylideneamino)-6-(3-dodecanoyloxy-1-fluoro-2-hydroxypropyl)-3,6-dihydro-2H-pyran-2-carboxylic acid
SMILESCCCCCCCCCCCC(=O)OCC(O)C(F)C1O[C@H](C(=O)O)CC(N=C(N)N)=C1NC(C)=O
InChIInChI=1S/C24H41FN4O7/c1-3-4-5-6-7-8-9-10-11-12-19(32)35-14-17(31)20(25)22-21(28-15(2)30)16(29-24(26)27)13-18(36-22)23(33)34/h17-18,20,22,31H,3-14H2,1-2H3,(H,28,30)(H,33,34)(H4,26,27,29)/t17?,18-,20?,22?/m0/s1
InChIKeyDMSBEKKVGDWWJG-HFSBZQGTSA-N
MW516.61 g/mol
LogP2.01
Rot. Bonds17

About (2S)-5-acetamido-4-(diaminomethylideneamino)-6-(3-dodecanoyloxy-1-fluoro-2-hydroxypropyl)-3,6-dihydro-2H-pyran-2-carboxylic acid

(2S)-5-acetamido-4-(diaminomethylideneamino)-6-(3-dodecanoyloxy-1-fluoro-2-hydroxypropyl)-3,6-dihydro-2H-pyran-2-carboxylic acid (PubChem CID 20719885) has the molecular formula C24H41FN4O7 and a molecular weight of 516.61 g/mol. Its IUPAC name is (2S)-5-acetamido-4-(diaminomethylideneamino)-6-(3-dodecanoyloxy-1-fluoro-2-hydroxypropyl)-3,6-dihydro-2H-pyran-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-5-acetamido-4-(diaminomethylideneamino)-6-(3-dodecanoyloxy-1-fluoro-2-hydroxypropyl)-3,6-dihydro-2H-pyran-2-carboxylic acid
PubChem CID20719885
Molecular FormulaC24H41FN4O7
Molecular Weight516.61 g/mol
Exact Mass516.30
IUPAC Name(2S)-5-acetamido-4-(diaminomethylideneamino)-6-(3-dodecanoyloxy-1-fluoro-2-hydroxypropyl)-3,6-dihydro-2H-pyran-2-carboxylic acid
SMILESCCCCCCCCCCCC(=O)OCC(O)C(F)C1O[C@H](C(=O)O)CC(N=C(N)N)=C1NC(C)=O
InChIInChI=1S/C24H41FN4O7/c1-3-4-5-6-7-8-9-10-11-12-19(32)35-14-17(31)20(25)22-21(28-15(2)30)16(29-24(26)27)13-18(36-22)23(33)34/h17-18,20,22,31H,3-14H2,1-2H3,(H,28,30)(H,33,34)(H4,26,27,29)/t17?,18-,20?,22?/m0/s1
InChIKeyDMSBEKKVGDWWJG-HFSBZQGTSA-N
XLogP2.01
TPSA186.56 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.61
LogP ≤ 52.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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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Related Compounds

(3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-2-hydroxy-1-methoxy-3-octanoyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 56603695
[(2R,4S)-2,3,4-trihydroxy-5-octanoyloxypentyl] octanoate
CID 155928861
3-acetamido-2-(1-fluoro-2-hydroxy-3-octanoyloxypropyl)-4-methanimidoyl-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 23380423
(2R)-3-acetamido-4-(diaminomethylideneamino)-2-(1,2-dihydroxy-3-tetradecanoyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid;2,2,2-trifluoroacetic acid
CID 157431631
(2R)-3-acetamido-4-[[amino(aminooxy)methylidene]amino]-2-(1,2-dihydroxy-3-tetradecanoyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 59870868
2-hydroxybutyl dodecanoate
CID 22965532
[(2S)-3-decanoyloxy-2-hydroxypropyl] nonadecanoate
CID 131799324
(3-heptadecanoyloxy-2-hydroxypropyl) octadecanoate
CID 178202109
[(2R)-2-hydroxy-3-octanoyloxypropyl] pentadecanoate
CID 131799748
[(2S)-2-hydroxy-3-pentadecanoyloxypropyl] icosanoate
CID 131802658
(3-decanoyloxy-2-methylpropyl) dodecanoate
CID 178043499
(3-heptadecanoyloxy-2-hydroxypropyl) heptadecanoate
CID 19753453

Frequently Asked Questions

What is the IUPAC name of (2S)-5-acetamido-4-(diaminomethylideneamino)-6-(3-dodecanoyloxy-1-fluoro-2-hydroxypropyl)-3,6-dihydro-2H-pyran-2-carboxylic acid?
The IUPAC name of (2S)-5-acetamido-4-(diaminomethylideneamino)-6-(3-dodecanoyloxy-1-fluoro-2-hydroxypropyl)-3,6-dihydro-2H-pyran-2-carboxylic acid (CID 20719885) is (2S)-5-acetamido-4-(diaminomethylideneamino)-6-(3-dodecanoyloxy-1-fluoro-2-hydroxypropyl)-3,6-dihydro-2H-pyran-2-carboxylic acid.
What is the SMILES notation for (2S)-5-acetamido-4-(diaminomethylideneamino)-6-(3-dodecanoyloxy-1-fluoro-2-hydroxypropyl)-3,6-dihydro-2H-pyran-2-carboxylic acid?
The canonical SMILES for (2S)-5-acetamido-4-(diaminomethylideneamino)-6-(3-dodecanoyloxy-1-fluoro-2-hydroxypropyl)-3,6-dihydro-2H-pyran-2-carboxylic acid is CCCCCCCCCCCC(=O)OCC(O)C(F)C1O[C@H](C(=O)O)CC(N=C(N)N)=C1NC(C)=O.
What is the InChIKey of (2S)-5-acetamido-4-(diaminomethylideneamino)-6-(3-dodecanoyloxy-1-fluoro-2-hydroxypropyl)-3,6-dihydro-2H-pyran-2-carboxylic acid?
The InChIKey is DMSBEKKVGDWWJG-HFSBZQGTSA-N. The full InChI is InChI=1S/C24H41FN4O7/c1-3-4-5-6-7-8-9-10-11-12-19(32)35-14-17(31)20(25)22-21(28-15(2)30)16(29-24(26)27)13-18(36-22)23(33)34/h17-18,20,22,31H,3-14H2,1-2H3,(H,28,30)(H,33,34)(H4,26,27,29)/t17?,18-,20?,22?/m0/s1.
What are the key properties of (2S)-5-acetamido-4-(diaminomethylideneamino)-6-(3-dodecanoyloxy-1-fluoro-2-hydroxypropyl)-3,6-dihydro-2H-pyran-2-carboxylic acid?
(2S)-5-acetamido-4-(diaminomethylideneamino)-6-(3-dodecanoyloxy-1-fluoro-2-hydroxypropyl)-3,6-dihydro-2H-pyran-2-carboxylic acid has a molecular weight of 516.61 g/mol, XLogP of 2.01, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-acetamido-4-(diaminomethylideneamino)-6-(3-dodecanoyloxy-1-fluoro-2-hydroxypropyl)-3,6-dihydro-2H-pyran-2-carboxylic acid is sourced from PubChem (CID 20719885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).