tetradecyl (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]-3,4-dihydro-2H-pyran-6-carboxylate

C28H50N4O7 — CID 10209592

IUPACtetradecyl (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCCCCCCCCCCCCCCOC(=O)C1=C[C@H](N=C(N)N)[C@@H](NC(C)=O)[C@H]([C@@H]2OCC[C@@H](O)[C@H]2O)O1
InChIInChI=1S/C28H50N4O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-38-27(36)22-18-20(32-28(29)30)23(31-19(2)33)25(39-22)26-24(35)21(34)15-17-37-26/h18,20-21,23-26,34-35H,3-17H2,1-2H3,(H,31,33)(H4,29,30,32)/t20-,21+,23+,24+,25+,26+/m0/s1
InChIKeyMBOBMVDWHLVSPP-LJSPWNBFSA-N
MW554.73 g/mol
LogP2.17
Rot. Bonds17

About tetradecyl (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]-3,4-dihydro-2H-pyran-6-carboxylate

tetradecyl (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 10209592) has the molecular formula C28H50N4O7 and a molecular weight of 554.73 g/mol. Its IUPAC name is tetradecyl (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Nametetradecyl (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]-3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID10209592
Molecular FormulaC28H50N4O7
Molecular Weight554.73 g/mol
Exact Mass554.37
IUPAC Nametetradecyl (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCCCCCCCCCCCCCCOC(=O)C1=C[C@H](N=C(N)N)[C@@H](NC(C)=O)[C@H]([C@@H]2OCC[C@@H](O)[C@H]2O)O1
InChIInChI=1S/C28H50N4O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-38-27(36)22-18-20(32-28(29)30)23(31-19(2)33)25(39-22)26-24(35)21(34)15-17-37-26/h18,20-21,23-26,34-35H,3-17H2,1-2H3,(H,31,33)(H4,29,30,32)/t20-,21+,23+,24+,25+,26+/m0/s1
InChIKeyMBOBMVDWHLVSPP-LJSPWNBFSA-N
XLogP2.17
TPSA178.72 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.73
LogP ≤ 52.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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 tetradecyl (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]-3,4-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of tetradecyl (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]-3,4-dihydro-2H-pyran-6-carboxylate (CID 10209592) is tetradecyl (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]-3,4-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for tetradecyl (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]-3,4-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for tetradecyl (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]-3,4-dihydro-2H-pyran-6-carboxylate is CCCCCCCCCCCCCCOC(=O)C1=C[C@H](N=C(N)N)[C@@H](NC(C)=O)[C@H]([C@@H]2OCC[C@@H](O)[C@H]2O)O1.
What is the InChIKey of tetradecyl (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]-3,4-dihydro-2H-pyran-6-carboxylate?
The InChIKey is MBOBMVDWHLVSPP-LJSPWNBFSA-N. The full InChI is InChI=1S/C28H50N4O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-38-27(36)22-18-20(32-28(29)30)23(31-19(2)33)25(39-22)26-24(35)21(34)15-17-37-26/h18,20-21,23-26,34-35H,3-17H2,1-2H3,(H,31,33)(H4,29,30,32)/t20-,21+,23+,24+,25+,26+/m0/s1.
What are the key properties of tetradecyl (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]-3,4-dihydro-2H-pyran-6-carboxylate?
tetradecyl (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 554.73 g/mol, XLogP of 2.17, 17 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 10209592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).