[(2S,3S,4R)-4-acetyloxy-5-azido-2-[(1S)-2-(dodecylamino)-2-oxo-1-phenylmethoxyethyl]oxolan-3-yl] acetate

C29H44N4O7 — CID 171348416

IUPAC[(2S,3S,4R)-4-acetyloxy-5-azido-2-[(1S)-2-(dodecylamino)-2-oxo-1-phenylmethoxyethyl]oxolan-3-yl] acetate
SMILESCCCCCCCCCCCCNC(=O)[C@@H](OCc1ccccc1)[C@H]1OC(N=[N+]=[N-])[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C29H44N4O7/c1-4-5-6-7-8-9-10-11-12-16-19-31-28(36)26(37-20-23-17-14-13-15-18-23)24-25(38-21(2)34)27(39-22(3)35)29(40-24)32-33-30/h13-15,17-18,24-27,29H,4-12,16,19-20H2,1-3H3,(H,31,36)/t24-,25-,26-,27+,29?/m0/s1
InChIKeyVVDMWVMBLOUOPA-LATQDQCYSA-N
MW560.69 g/mol
LogP5.51
Rot. Bonds19

About [(2S,3S,4R)-4-acetyloxy-5-azido-2-[(1S)-2-(dodecylamino)-2-oxo-1-phenylmethoxyethyl]oxolan-3-yl] acetate

[(2S,3S,4R)-4-acetyloxy-5-azido-2-[(1S)-2-(dodecylamino)-2-oxo-1-phenylmethoxyethyl]oxolan-3-yl] acetate (PubChem CID 171348416) has the molecular formula C29H44N4O7 and a molecular weight of 560.69 g/mol. Its IUPAC name is [(2S,3S,4R)-4-acetyloxy-5-azido-2-[(1S)-2-(dodecylamino)-2-oxo-1-phenylmethoxyethyl]oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4R)-4-acetyloxy-5-azido-2-[(1S)-2-(dodecylamino)-2-oxo-1-phenylmethoxyethyl]oxolan-3-yl] acetate
PubChem CID171348416
Molecular FormulaC29H44N4O7
Molecular Weight560.69 g/mol
Exact Mass560.32
IUPAC Name[(2S,3S,4R)-4-acetyloxy-5-azido-2-[(1S)-2-(dodecylamino)-2-oxo-1-phenylmethoxyethyl]oxolan-3-yl] acetate
SMILESCCCCCCCCCCCCNC(=O)[C@@H](OCc1ccccc1)[C@H]1OC(N=[N+]=[N-])[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C29H44N4O7/c1-4-5-6-7-8-9-10-11-12-16-19-31-28(36)26(37-20-23-17-14-13-15-18-23)24-25(38-21(2)34)27(39-22(3)35)29(40-24)32-33-30/h13-15,17-18,24-27,29H,4-12,16,19-20H2,1-3H3,(H,31,36)/t24-,25-,26-,27+,29?/m0/s1
InChIKeyVVDMWVMBLOUOPA-LATQDQCYSA-N
XLogP5.51
TPSA148.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.69
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R)-4-acetyloxy-5-azido-2-[(1S)-2-(dodecylamino)-2-oxo-1-phenylmethoxyethyl]oxolan-3-yl] acetate?
The IUPAC name of [(2S,3S,4R)-4-acetyloxy-5-azido-2-[(1S)-2-(dodecylamino)-2-oxo-1-phenylmethoxyethyl]oxolan-3-yl] acetate (CID 171348416) is [(2S,3S,4R)-4-acetyloxy-5-azido-2-[(1S)-2-(dodecylamino)-2-oxo-1-phenylmethoxyethyl]oxolan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4R)-4-acetyloxy-5-azido-2-[(1S)-2-(dodecylamino)-2-oxo-1-phenylmethoxyethyl]oxolan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4R)-4-acetyloxy-5-azido-2-[(1S)-2-(dodecylamino)-2-oxo-1-phenylmethoxyethyl]oxolan-3-yl] acetate is CCCCCCCCCCCCNC(=O)[C@@H](OCc1ccccc1)[C@H]1OC(N=[N+]=[N-])[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,4R)-4-acetyloxy-5-azido-2-[(1S)-2-(dodecylamino)-2-oxo-1-phenylmethoxyethyl]oxolan-3-yl] acetate?
The InChIKey is VVDMWVMBLOUOPA-LATQDQCYSA-N. The full InChI is InChI=1S/C29H44N4O7/c1-4-5-6-7-8-9-10-11-12-16-19-31-28(36)26(37-20-23-17-14-13-15-18-23)24-25(38-21(2)34)27(39-22(3)35)29(40-24)32-33-30/h13-15,17-18,24-27,29H,4-12,16,19-20H2,1-3H3,(H,31,36)/t24-,25-,26-,27+,29?/m0/s1.
What are the key properties of [(2S,3S,4R)-4-acetyloxy-5-azido-2-[(1S)-2-(dodecylamino)-2-oxo-1-phenylmethoxyethyl]oxolan-3-yl] acetate?
[(2S,3S,4R)-4-acetyloxy-5-azido-2-[(1S)-2-(dodecylamino)-2-oxo-1-phenylmethoxyethyl]oxolan-3-yl] acetate has a molecular weight of 560.69 g/mol, XLogP of 5.51, 19 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R)-4-acetyloxy-5-azido-2-[(1S)-2-(dodecylamino)-2-oxo-1-phenylmethoxyethyl]oxolan-3-yl] acetate is sourced from PubChem (CID 171348416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).