methyl (4S,5R,6R)-4-acetyloxy-5-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]-2-methoxyoxane-2-carboxylate

C38H51N5O14 — CID 177292896

IUPACmethyl (4S,5R,6R)-4-acetyloxy-5-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]-2-methoxyoxane-2-carboxylate
SMILESCOC(=O)C1(OC)C[C@H](OC(C)=O)[C@@H](NC(=O)Cn2cc(C3CCCCC3)nn2)[C@H]([C@H](OC(C)=O)[C@@H](CNC(=O)c2cc(C)c(OC(C)=O)c(C)c2)OC(C)=O)O1
InChIInChI=1S/C38H51N5O14/c1-20-14-27(15-21(2)33(20)55-24(5)46)36(49)39-17-30(54-23(4)45)34(56-25(6)47)35-32(29(53-22(3)44)16-38(52-8,57-35)37(50)51-7)40-31(48)19-43-18-28(41-42-43)26-12-10-9-11-13-26/h14-15,18,26,29-30,32,34-35H,9-13,16-17,19H2,1-8H3,(H,39,49)(H,40,48)/t29-,30+,32+,34+,35+,38?/m0/s1
InChIKeyKFHFBCXWEPYAOQ-DKSHGONGSA-N
MW801.85 g/mol
LogP1.88
Rot. Bonds15

About methyl (4S,5R,6R)-4-acetyloxy-5-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]-2-methoxyoxane-2-carboxylate

methyl (4S,5R,6R)-4-acetyloxy-5-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]-2-methoxyoxane-2-carboxylate (PubChem CID 177292896) has the molecular formula C38H51N5O14 and a molecular weight of 801.85 g/mol. Its IUPAC name is methyl (4S,5R,6R)-4-acetyloxy-5-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]-2-methoxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5R,6R)-4-acetyloxy-5-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]-2-methoxyoxane-2-carboxylate
PubChem CID177292896
Molecular FormulaC38H51N5O14
Molecular Weight801.85 g/mol
Exact Mass801.34
IUPAC Namemethyl (4S,5R,6R)-4-acetyloxy-5-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]-2-methoxyoxane-2-carboxylate
SMILESCOC(=O)C1(OC)C[C@H](OC(C)=O)[C@@H](NC(=O)Cn2cc(C3CCCCC3)nn2)[C@H]([C@H](OC(C)=O)[C@@H](CNC(=O)c2cc(C)c(OC(C)=O)c(C)c2)OC(C)=O)O1
InChIInChI=1S/C38H51N5O14/c1-20-14-27(15-21(2)33(20)55-24(5)46)36(49)39-17-30(54-23(4)45)34(56-25(6)47)35-32(29(53-22(3)44)16-38(52-8,57-35)37(50)51-7)40-31(48)19-43-18-28(41-42-43)26-12-10-9-11-13-26/h14-15,18,26,29-30,32,34-35H,9-13,16-17,19H2,1-8H3,(H,39,49)(H,40,48)/t29-,30+,32+,34+,35+,38?/m0/s1
InChIKeyKFHFBCXWEPYAOQ-DKSHGONGSA-N
XLogP1.88
TPSA238.87 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.85
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze methyl (4S,5R,6R)-4-acetyloxy-5-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]-2-methoxyoxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4S,5R,6R)-4-acetyloxy-5-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]-2-methoxyoxane-2-carboxylate?
The IUPAC name of methyl (4S,5R,6R)-4-acetyloxy-5-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]-2-methoxyoxane-2-carboxylate (CID 177292896) is methyl (4S,5R,6R)-4-acetyloxy-5-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]-2-methoxyoxane-2-carboxylate.
What is the SMILES notation for methyl (4S,5R,6R)-4-acetyloxy-5-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]-2-methoxyoxane-2-carboxylate?
The canonical SMILES for methyl (4S,5R,6R)-4-acetyloxy-5-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]-2-methoxyoxane-2-carboxylate is COC(=O)C1(OC)C[C@H](OC(C)=O)[C@@H](NC(=O)Cn2cc(C3CCCCC3)nn2)[C@H]([C@H](OC(C)=O)[C@@H](CNC(=O)c2cc(C)c(OC(C)=O)c(C)c2)OC(C)=O)O1.
What is the InChIKey of methyl (4S,5R,6R)-4-acetyloxy-5-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]-2-methoxyoxane-2-carboxylate?
The InChIKey is KFHFBCXWEPYAOQ-DKSHGONGSA-N. The full InChI is InChI=1S/C38H51N5O14/c1-20-14-27(15-21(2)33(20)55-24(5)46)36(49)39-17-30(54-23(4)45)34(56-25(6)47)35-32(29(53-22(3)44)16-38(52-8,57-35)37(50)51-7)40-31(48)19-43-18-28(41-42-43)26-12-10-9-11-13-26/h14-15,18,26,29-30,32,34-35H,9-13,16-17,19H2,1-8H3,(H,39,49)(H,40,48)/t29-,30+,32+,34+,35+,38?/m0/s1.
What are the key properties of methyl (4S,5R,6R)-4-acetyloxy-5-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]-2-methoxyoxane-2-carboxylate?
methyl (4S,5R,6R)-4-acetyloxy-5-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]-2-methoxyoxane-2-carboxylate has a molecular weight of 801.85 g/mol, XLogP of 1.88, 15 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5R,6R)-4-acetyloxy-5-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]-2-methoxyoxane-2-carboxylate is sourced from PubChem (CID 177292896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).