methyl (2R,4S,6R)-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-2-dec-9-ynoxy-6-[(1R,2R)-1,2-diacetyloxy-3-[[2-(4-chlorophenyl)acetyl]amino]propyl]oxane-2-carboxylate

C38H51ClN2O14 — CID 176648982

IUPACmethyl (2R,4S,6R)-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-2-dec-9-ynoxy-6-[(1R,2R)-1,2-diacetyloxy-3-[[2-(4-chlorophenyl)acetyl]amino]propyl]oxane-2-carboxylate
SMILESC#CCCCCCCCCO[C@]1(C(=O)OC)C[C@H](OC(C)=O)C(NC(=O)COC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](CNC(=O)Cc2ccc(Cl)cc2)OC(C)=O)O1
InChIInChI=1S/C38H51ClN2O14/c1-7-8-9-10-11-12-13-14-19-51-38(37(48)49-6)21-30(52-25(3)43)34(41-33(47)23-50-24(2)42)36(55-38)35(54-27(5)45)31(53-26(4)44)22-40-32(46)20-28-15-17-29(39)18-16-28/h1,15-18,30-31,34-36H,8-14,19-23H2,2-6H3,(H,40,46)(H,41,47)/t30-,31+,34?,35+,36+,38+/m0/s1
InChIKeyCRESFKRWUQHCQR-IMIMADEFSA-N
MW795.28 g/mol
LogP2.88
Rot. Bonds22

About methyl (2R,4S,6R)-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-2-dec-9-ynoxy-6-[(1R,2R)-1,2-diacetyloxy-3-[[2-(4-chlorophenyl)acetyl]amino]propyl]oxane-2-carboxylate

methyl (2R,4S,6R)-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-2-dec-9-ynoxy-6-[(1R,2R)-1,2-diacetyloxy-3-[[2-(4-chlorophenyl)acetyl]amino]propyl]oxane-2-carboxylate (PubChem CID 176648982) has the molecular formula C38H51ClN2O14 and a molecular weight of 795.28 g/mol. Its IUPAC name is methyl (2R,4S,6R)-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-2-dec-9-ynoxy-6-[(1R,2R)-1,2-diacetyloxy-3-[[2-(4-chlorophenyl)acetyl]amino]propyl]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S,6R)-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-2-dec-9-ynoxy-6-[(1R,2R)-1,2-diacetyloxy-3-[[2-(4-chlorophenyl)acetyl]amino]propyl]oxane-2-carboxylate
PubChem CID176648982
Molecular FormulaC38H51ClN2O14
Molecular Weight795.28 g/mol
Exact Mass794.30
IUPAC Namemethyl (2R,4S,6R)-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-2-dec-9-ynoxy-6-[(1R,2R)-1,2-diacetyloxy-3-[[2-(4-chlorophenyl)acetyl]amino]propyl]oxane-2-carboxylate
SMILESC#CCCCCCCCCO[C@]1(C(=O)OC)C[C@H](OC(C)=O)C(NC(=O)COC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](CNC(=O)Cc2ccc(Cl)cc2)OC(C)=O)O1
InChIInChI=1S/C38H51ClN2O14/c1-7-8-9-10-11-12-13-14-19-51-38(37(48)49-6)21-30(52-25(3)43)34(41-33(47)23-50-24(2)42)36(55-38)35(54-27(5)45)31(53-26(4)44)22-40-32(46)20-28-15-17-29(39)18-16-28/h1,15-18,30-31,34-36H,8-14,19-23H2,2-6H3,(H,40,46)(H,41,47)/t30-,31+,34?,35+,36+,38+/m0/s1
InChIKeyCRESFKRWUQHCQR-IMIMADEFSA-N
XLogP2.88
TPSA208.16 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.28
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl (2R,4S,6R)-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-2-dec-9-ynoxy-6-[(1R,2R)-1,2-diacetyloxy-3-[[2-(4-chlorophenyl)acetyl]amino]propyl]oxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S,6R)-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-2-dec-9-ynoxy-6-[(1R,2R)-1,2-diacetyloxy-3-[[2-(4-chlorophenyl)acetyl]amino]propyl]oxane-2-carboxylate?
The IUPAC name of methyl (2R,4S,6R)-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-2-dec-9-ynoxy-6-[(1R,2R)-1,2-diacetyloxy-3-[[2-(4-chlorophenyl)acetyl]amino]propyl]oxane-2-carboxylate (CID 176648982) is methyl (2R,4S,6R)-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-2-dec-9-ynoxy-6-[(1R,2R)-1,2-diacetyloxy-3-[[2-(4-chlorophenyl)acetyl]amino]propyl]oxane-2-carboxylate.
What is the SMILES notation for methyl (2R,4S,6R)-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-2-dec-9-ynoxy-6-[(1R,2R)-1,2-diacetyloxy-3-[[2-(4-chlorophenyl)acetyl]amino]propyl]oxane-2-carboxylate?
The canonical SMILES for methyl (2R,4S,6R)-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-2-dec-9-ynoxy-6-[(1R,2R)-1,2-diacetyloxy-3-[[2-(4-chlorophenyl)acetyl]amino]propyl]oxane-2-carboxylate is C#CCCCCCCCCO[C@]1(C(=O)OC)C[C@H](OC(C)=O)C(NC(=O)COC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](CNC(=O)Cc2ccc(Cl)cc2)OC(C)=O)O1.
What is the InChIKey of methyl (2R,4S,6R)-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-2-dec-9-ynoxy-6-[(1R,2R)-1,2-diacetyloxy-3-[[2-(4-chlorophenyl)acetyl]amino]propyl]oxane-2-carboxylate?
The InChIKey is CRESFKRWUQHCQR-IMIMADEFSA-N. The full InChI is InChI=1S/C38H51ClN2O14/c1-7-8-9-10-11-12-13-14-19-51-38(37(48)49-6)21-30(52-25(3)43)34(41-33(47)23-50-24(2)42)36(55-38)35(54-27(5)45)31(53-26(4)44)22-40-32(46)20-28-15-17-29(39)18-16-28/h1,15-18,30-31,34-36H,8-14,19-23H2,2-6H3,(H,40,46)(H,41,47)/t30-,31+,34?,35+,36+,38+/m0/s1.
What are the key properties of methyl (2R,4S,6R)-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-2-dec-9-ynoxy-6-[(1R,2R)-1,2-diacetyloxy-3-[[2-(4-chlorophenyl)acetyl]amino]propyl]oxane-2-carboxylate?
methyl (2R,4S,6R)-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-2-dec-9-ynoxy-6-[(1R,2R)-1,2-diacetyloxy-3-[[2-(4-chlorophenyl)acetyl]amino]propyl]oxane-2-carboxylate has a molecular weight of 795.28 g/mol, XLogP of 2.88, 22 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S,6R)-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-2-dec-9-ynoxy-6-[(1R,2R)-1,2-diacetyloxy-3-[[2-(4-chlorophenyl)acetyl]amino]propyl]oxane-2-carboxylate is sourced from PubChem (CID 176648982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).