hexadecyl (2R)-3-acetamido-4-(diaminomethylideneamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate;2,2,2-trifluoroacetic acid

C30H53F3N4O9 — CID 162124979

IUPAChexadecyl (2R)-3-acetamido-4-(diaminomethylideneamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCCCCCCCCCCCCCCCOC(=O)C1=CC(N=C(N)N)C(NC(C)=O)[C@H](C(O)C(O)CO)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H52N4O7.C2HF3O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-38-27(37)23-18-21(32-28(29)30)24(31-20(2)34)26(39-23)25(36)22(35)19-33;3-2(4,5)1(6)7/h18,21-22,24-26,33,35-36H,3-17,19H2,1-2H3,(H,31,34)(H4,29,30,32);(H,6,7)/t21?,22?,24?,25?,26-;/m1./s1
InChIKeyRRWLJCGZTZPBJL-HZNNTCNDSA-N
MW670.77 g/mol
LogP2.79
Rot. Bonds21

About hexadecyl (2R)-3-acetamido-4-(diaminomethylideneamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate;2,2,2-trifluoroacetic acid

hexadecyl (2R)-3-acetamido-4-(diaminomethylideneamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 162124979) has the molecular formula C30H53F3N4O9 and a molecular weight of 670.77 g/mol. Its IUPAC name is hexadecyl (2R)-3-acetamido-4-(diaminomethylideneamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namehexadecyl (2R)-3-acetamido-4-(diaminomethylideneamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID162124979
Molecular FormulaC30H53F3N4O9
Molecular Weight670.77 g/mol
Exact Mass670.38
IUPAC Namehexadecyl (2R)-3-acetamido-4-(diaminomethylideneamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCCCCCCCCCCCCCCCOC(=O)C1=CC(N=C(N)N)C(NC(C)=O)[C@H](C(O)C(O)CO)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H52N4O7.C2HF3O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-38-27(37)23-18-21(32-28(29)30)24(31-20(2)34)26(39-23)25(36)22(35)19-33;3-2(4,5)1(6)7/h18,21-22,24-26,33,35-36H,3-17,19H2,1-2H3,(H,31,34)(H4,29,30,32);(H,6,7)/t21?,22?,24?,25?,26-;/m1./s1
InChIKeyRRWLJCGZTZPBJL-HZNNTCNDSA-N
XLogP2.79
TPSA227.02 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.77
LogP ≤ 52.79
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 hexadecyl (2R)-3-acetamido-4-(diaminomethylideneamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of hexadecyl (2R)-3-acetamido-4-(diaminomethylideneamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate;2,2,2-trifluoroacetic acid (CID 162124979) is hexadecyl (2R)-3-acetamido-4-(diaminomethylideneamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for hexadecyl (2R)-3-acetamido-4-(diaminomethylideneamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for hexadecyl (2R)-3-acetamido-4-(diaminomethylideneamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate;2,2,2-trifluoroacetic acid is CCCCCCCCCCCCCCCCOC(=O)C1=CC(N=C(N)N)C(NC(C)=O)[C@H](C(O)C(O)CO)O1.O=C(O)C(F)(F)F.
What is the InChIKey of hexadecyl (2R)-3-acetamido-4-(diaminomethylideneamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is RRWLJCGZTZPBJL-HZNNTCNDSA-N. The full InChI is InChI=1S/C28H52N4O7.C2HF3O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-38-27(37)23-18-21(32-28(29)30)24(31-20(2)34)26(39-23)25(36)22(35)19-33;3-2(4,5)1(6)7/h18,21-22,24-26,33,35-36H,3-17,19H2,1-2H3,(H,31,34)(H4,29,30,32);(H,6,7)/t21?,22?,24?,25?,26-;/m1./s1.
What are the key properties of hexadecyl (2R)-3-acetamido-4-(diaminomethylideneamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate;2,2,2-trifluoroacetic acid?
hexadecyl (2R)-3-acetamido-4-(diaminomethylideneamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 670.77 g/mol, XLogP of 2.79, 21 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl (2R)-3-acetamido-4-(diaminomethylideneamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162124979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).