[(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(2-methyl-1H-indol-3-yl)-(4-nitrophenyl)methyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate

C42H57N3O11 — CID 102041634

About [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(2-methyl-1H-indol-3-yl)-(4-nitrophenyl)methyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate

[(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(2-methyl-1H-indol-3-yl)-(4-nitrophenyl)methyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 102041634) has the molecular formula C42H57N3O11 and a molecular weight of 779.93 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(2-methyl-1H-indol-3-yl)-(4-nitrophenyl)methyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(2-methyl-1H-indol-3-yl)-(4-nitrophenyl)methyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate
• PubChem CID: 102041634
• Molecular Formula: C42H57N3O11
• Molecular Weight: 779.93 g/mol
• Exact Mass: 779.40
• IUPAC Name: [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(2-methyl-1H-indol-3-yl)-(4-nitrophenyl)methyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate
• SMILES: Cc1[nH]c2ccccc2c1C(N[C@@H]1O[C@H](COC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C42H57N3O11/c1-23-29(26-16-14-15-17-27(26)43-23)30(24-18-20-25(21-19-24)45(50)51)44-34-33(56-38(49)42(11,12)13)32(55-37(48)41(8,9)10)31(54-36(47)40(5,6)7)28(53-34)22-52-35(46)39(2,3)4/h14-21,28,30-34,43-44H,22H2,1-13H3/t28-,30?,31+,32+,33-,34-/m1/s1
• InChIKey: GUDAPBAIDARLDK-SLTCZLAOSA-N
• XLogP: 7.25
• TPSA: 185.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	779.93
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(2-methyl-1H-indol-3-yl)-(4-nitrophenyl)methyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate?

The IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(2-methyl-1H-indol-3-yl)-(4-nitrophenyl)methyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate (CID 102041634) is [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(2-methyl-1H-indol-3-yl)-(4-nitrophenyl)methyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(2-methyl-1H-indol-3-yl)-(4-nitrophenyl)methyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate?

The canonical SMILES for [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(2-methyl-1H-indol-3-yl)-(4-nitrophenyl)methyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate is Cc1[nH]c2ccccc2c1C(N[C@@H]1O[C@H](COC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C)c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(2-methyl-1H-indol-3-yl)-(4-nitrophenyl)methyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate?

The InChIKey is GUDAPBAIDARLDK-SLTCZLAOSA-N. The full InChI is InChI=1S/C42H57N3O11/c1-23-29(26-16-14-15-17-27(26)43-23)30(24-18-20-25(21-19-24)45(50)51)44-34-33(56-38(49)42(11,12)13)32(55-37(48)41(8,9)10)31(54-36(47)40(5,6)7)28(53-34)22-52-35(46)39(2,3)4/h14-21,28,30-34,43-44H,22H2,1-13H3/t28-,30?,31+,32+,33-,34-/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(2-methyl-1H-indol-3-yl)-(4-nitrophenyl)methyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate?

[(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(2-methyl-1H-indol-3-yl)-(4-nitrophenyl)methyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 779.93 g/mol, XLogP of 7.25, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(2-methyl-1H-indol-3-yl)-(4-nitrophenyl)methyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 102041634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).