(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-N-[(4-fluorophenyl)methyl]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxamide

C19H26FN5O6 — CID 66549366

IUPAC(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-N-[(4-fluorophenyl)methyl]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)NCc2ccc(F)cc2)=C[C@@H]1N=C(N)N
InChIInChI=1S/C19H26FN5O6/c1-9(27)24-15-12(25-19(21)22)6-14(31-17(15)16(29)13(28)8-26)18(30)23-7-10-2-4-11(20)5-3-10/h2-6,12-13,15-17,26,28-29H,7-8H2,1H3,(H,23,30)(H,24,27)(H4,21,22,25)/t12-,13+,15+,16+,17+/m0/s1
InChIKeyYTPXTTIIJKRFSC-IHWGESPNSA-N
MW439.44 g/mol
LogP-2.41
Rot. Bonds8

About (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-N-[(4-fluorophenyl)methyl]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxamide

(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-N-[(4-fluorophenyl)methyl]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 66549366) has the molecular formula C19H26FN5O6 and a molecular weight of 439.44 g/mol. Its IUPAC name is (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-N-[(4-fluorophenyl)methyl]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-N-[(4-fluorophenyl)methyl]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID66549366
Molecular FormulaC19H26FN5O6
Molecular Weight439.44 g/mol
Exact Mass439.19
IUPAC Name(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-N-[(4-fluorophenyl)methyl]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)NCc2ccc(F)cc2)=C[C@@H]1N=C(N)N
InChIInChI=1S/C19H26FN5O6/c1-9(27)24-15-12(25-19(21)22)6-14(31-17(15)16(29)13(28)8-26)18(30)23-7-10-2-4-11(20)5-3-10/h2-6,12-13,15-17,26,28-29H,7-8H2,1H3,(H,23,30)(H,24,27)(H4,21,22,25)/t12-,13+,15+,16+,17+/m0/s1
InChIKeyYTPXTTIIJKRFSC-IHWGESPNSA-N
XLogP-2.41
TPSA192.52 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.44
LogP ≤ 5-2.41
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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)-N-[(4-fluorophenyl)methyl]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-N-[(4-fluorophenyl)methyl]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxamide (CID 66549366) is (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-N-[(4-fluorophenyl)methyl]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-N-[(4-fluorophenyl)methyl]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-N-[(4-fluorophenyl)methyl]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxamide is CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)NCc2ccc(F)cc2)=C[C@@H]1N=C(N)N.
What is the InChIKey of (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-N-[(4-fluorophenyl)methyl]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is YTPXTTIIJKRFSC-IHWGESPNSA-N. The full InChI is InChI=1S/C19H26FN5O6/c1-9(27)24-15-12(25-19(21)22)6-14(31-17(15)16(29)13(28)8-26)18(30)23-7-10-2-4-11(20)5-3-10/h2-6,12-13,15-17,26,28-29H,7-8H2,1H3,(H,23,30)(H,24,27)(H4,21,22,25)/t12-,13+,15+,16+,17+/m0/s1.
What are the key properties of (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-N-[(4-fluorophenyl)methyl]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxamide?
(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-N-[(4-fluorophenyl)methyl]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 439.44 g/mol, XLogP of -2.41, 8 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-N-[(4-fluorophenyl)methyl]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 66549366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).