N-[N'-[[1-[[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[[4-[[bis(2,2-dimethylpropanoylamino)methylideneamino]methyl]triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]triazol-4-yl]methyl]-N-(2,2-dimethylpropanoyl)carbamimidoyl]-2,2-dimethylpropanamide

C40H66N12O13 — CID 102200765

About N-[N'-[[1-[[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[[4-[[bis(2,2-dimethylpropanoylamino)methylideneamino]methyl]triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]triazol-4-yl]methyl]-N-(2,2-dimethylpropanoyl)carbamimidoyl]-2,2-dimethylpropanamide

N-[N'-[[1-[[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[[4-[[bis(2,2-dimethylpropanoylamino)methylideneamino]methyl]triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]triazol-4-yl]methyl]-N-(2,2-dimethylpropanoyl)carbamimidoyl]-2,2-dimethylpropanamide (PubChem CID 102200765) has the molecular formula C40H66N12O13 and a molecular weight of 923.04 g/mol. Its IUPAC name is N-[N'-[[1-[[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[[4-[[bis(2,2-dimethylpropanoylamino)methylideneamino]methyl]triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]triazol-4-yl]methyl]-N-(2,2-dimethylpropanoyl)carbamimidoyl]-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-[N'-[[1-[[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[[4-[[bis(2,2-dimethylpropanoylamino)methylideneamino]methyl]triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]triazol-4-yl]methyl]-N-(2,2-dimethylpropanoyl)carbamimidoyl]-2,2-dimethylpropanamide
• PubChem CID: 102200765
• Molecular Formula: C40H66N12O13
• Molecular Weight: 923.04 g/mol
• Exact Mass: 922.49
• IUPAC Name: N-[N'-[[1-[[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[[4-[[bis(2,2-dimethylpropanoylamino)methylideneamino]methyl]triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]triazol-4-yl]methyl]-N-(2,2-dimethylpropanoyl)carbamimidoyl]-2,2-dimethylpropanamide
• SMILES: CC(C)(C)C(=O)NC(=NCc1cn(C[C@H]2O[C@H](O[C@H]3O[C@H](Cn4cc(CN=C(NC(=O)C(C)(C)C)NC(=O)C(C)(C)C)nn4)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)nn1)NC(=O)C(C)(C)C
• InChI: InChI=1S/C40H66N12O13/c1-37(2,3)31(59)43-35(44-32(60)38(4,5)6)41-13-19-15-51(49-47-19)17-21-23(53)25(55)27(57)29(63-21)65-30-28(58)26(56)24(54)22(64-30)18-52-16-20(48-50-52)14-42-36(45-33(61)39(7,8)9)46-34(62)40(10,11)12/h15-16,21-30,53-58H,13-14,17-18H2,1-12H3,(H2,41,43,44,59,60)(H2,42,45,46,61,62)/t21-,22-,23-,24-,25+,26+,27-,28-,29-,30-/m1/s1
• InChIKey: HHUOHSLKHYVTQM-OTJWROPPSA-N
• XLogP: -2.44
• TPSA: 351.61 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 21
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	923.04
LogP ≤ 5	-2.44
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[N'-[[1-[[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[[4-[[bis(2,2-dimethylpropanoylamino)methylideneamino]methyl]triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]triazol-4-yl]methyl]-N-(2,2-dimethylpropanoyl)carbamimidoyl]-2,2-dimethylpropanamide?

The IUPAC name of N-[N'-[[1-[[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[[4-[[bis(2,2-dimethylpropanoylamino)methylideneamino]methyl]triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]triazol-4-yl]methyl]-N-(2,2-dimethylpropanoyl)carbamimidoyl]-2,2-dimethylpropanamide (CID 102200765) is N-[N'-[[1-[[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[[4-[[bis(2,2-dimethylpropanoylamino)methylideneamino]methyl]triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]triazol-4-yl]methyl]-N-(2,2-dimethylpropanoyl)carbamimidoyl]-2,2-dimethylpropanamide.

What is the SMILES notation for N-[N'-[[1-[[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[[4-[[bis(2,2-dimethylpropanoylamino)methylideneamino]methyl]triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]triazol-4-yl]methyl]-N-(2,2-dimethylpropanoyl)carbamimidoyl]-2,2-dimethylpropanamide?

The canonical SMILES for N-[N'-[[1-[[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[[4-[[bis(2,2-dimethylpropanoylamino)methylideneamino]methyl]triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]triazol-4-yl]methyl]-N-(2,2-dimethylpropanoyl)carbamimidoyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)NC(=NCc1cn(C[C@H]2O[C@H](O[C@H]3O[C@H](Cn4cc(CN=C(NC(=O)C(C)(C)C)NC(=O)C(C)(C)C)nn4)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)nn1)NC(=O)C(C)(C)C.

What is the InChIKey of N-[N'-[[1-[[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[[4-[[bis(2,2-dimethylpropanoylamino)methylideneamino]methyl]triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]triazol-4-yl]methyl]-N-(2,2-dimethylpropanoyl)carbamimidoyl]-2,2-dimethylpropanamide?

The InChIKey is HHUOHSLKHYVTQM-OTJWROPPSA-N. The full InChI is InChI=1S/C40H66N12O13/c1-37(2,3)31(59)43-35(44-32(60)38(4,5)6)41-13-19-15-51(49-47-19)17-21-23(53)25(55)27(57)29(63-21)65-30-28(58)26(56)24(54)22(64-30)18-52-16-20(48-50-52)14-42-36(45-33(61)39(7,8)9)46-34(62)40(10,11)12/h15-16,21-30,53-58H,13-14,17-18H2,1-12H3,(H2,41,43,44,59,60)(H2,42,45,46,61,62)/t21-,22-,23-,24-,25+,26+,27-,28-,29-,30-/m1/s1.

What are the key properties of N-[N'-[[1-[[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[[4-[[bis(2,2-dimethylpropanoylamino)methylideneamino]methyl]triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]triazol-4-yl]methyl]-N-(2,2-dimethylpropanoyl)carbamimidoyl]-2,2-dimethylpropanamide?

N-[N'-[[1-[[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[[4-[[bis(2,2-dimethylpropanoylamino)methylideneamino]methyl]triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]triazol-4-yl]methyl]-N-(2,2-dimethylpropanoyl)carbamimidoyl]-2,2-dimethylpropanamide has a molecular weight of 923.04 g/mol, XLogP of -2.44, 10 rotatable bonds, 10 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for N-[N'-[[1-[[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[[4-[[bis(2,2-dimethylpropanoylamino)methylideneamino]methyl]triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]triazol-4-yl]methyl]-N-(2,2-dimethylpropanoyl)carbamimidoyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 102200765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).