[(2R,3S,4S,5R,6R)-6-[[(R)-(3-chlorophenyl)-cyanomethyl]amino]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate

C34H49ClN2O9 — CID 14104791

About [(2R,3S,4S,5R,6R)-6-[[(R)-(3-chlorophenyl)-cyanomethyl]amino]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate

[(2R,3S,4S,5R,6R)-6-[[(R)-(3-chlorophenyl)-cyanomethyl]amino]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 14104791) has the molecular formula C34H49ClN2O9 and a molecular weight of 665.22 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-6-[[(R)-(3-chlorophenyl)-cyanomethyl]amino]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6R)-6-[[(R)-(3-chlorophenyl)-cyanomethyl]amino]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
• PubChem CID: 14104791
• Molecular Formula: C34H49ClN2O9
• Molecular Weight: 665.22 g/mol
• Exact Mass: 664.31
• IUPAC Name: [(2R,3S,4S,5R,6R)-6-[[(R)-(3-chlorophenyl)-cyanomethyl]amino]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
• SMILES: CC(C)(C)C(=O)OC[C@H]1O[C@@H](N[C@@H](C#N)c2cccc(Cl)c2)[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C
• InChI: InChI=1S/C34H49ClN2O9/c1-31(2,3)27(38)42-18-22-23(44-28(39)32(4,5)6)24(45-29(40)33(7,8)9)25(46-30(41)34(10,11)12)26(43-22)37-21(17-36)19-14-13-15-20(35)16-19/h13-16,21-26,37H,18H2,1-12H3/t21-,22+,23-,24-,25+,26+/m0/s1
• InChIKey: KFJVVMYFRSZDPM-XCQFYCGYSA-N
• XLogP: 5.68
• TPSA: 150.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	665.22
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-6-[[(R)-(3-chlorophenyl)-cyanomethyl]amino]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?

The IUPAC name of [(2R,3S,4S,5R,6R)-6-[[(R)-(3-chlorophenyl)-cyanomethyl]amino]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate (CID 14104791) is [(2R,3S,4S,5R,6R)-6-[[(R)-(3-chlorophenyl)-cyanomethyl]amino]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for [(2R,3S,4S,5R,6R)-6-[[(R)-(3-chlorophenyl)-cyanomethyl]amino]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?

The canonical SMILES for [(2R,3S,4S,5R,6R)-6-[[(R)-(3-chlorophenyl)-cyanomethyl]amino]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC[C@H]1O[C@@H](N[C@@H](C#N)c2cccc(Cl)c2)[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C.

What is the InChIKey of [(2R,3S,4S,5R,6R)-6-[[(R)-(3-chlorophenyl)-cyanomethyl]amino]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?

The InChIKey is KFJVVMYFRSZDPM-XCQFYCGYSA-N. The full InChI is InChI=1S/C34H49ClN2O9/c1-31(2,3)27(38)42-18-22-23(44-28(39)32(4,5)6)24(45-29(40)33(7,8)9)25(46-30(41)34(10,11)12)26(43-22)37-21(17-36)19-14-13-15-20(35)16-19/h13-16,21-26,37H,18H2,1-12H3/t21-,22+,23-,24-,25+,26+/m0/s1.

What are the key properties of [(2R,3S,4S,5R,6R)-6-[[(R)-(3-chlorophenyl)-cyanomethyl]amino]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?

[(2R,3S,4S,5R,6R)-6-[[(R)-(3-chlorophenyl)-cyanomethyl]amino]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 665.22 g/mol, XLogP of 5.68, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6R)-6-[[(R)-(3-chlorophenyl)-cyanomethyl]amino]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 14104791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).