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

C39H64N12O13 — CID 102200769

About N-[N'-[[1-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5S)-5-[4-[[bis(2,2-dimethylpropanoylamino)methylideneamino]methyl]triazol-1-yl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-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-[(2S,3S,4S,5S)-5-[4-[[bis(2,2-dimethylpropanoylamino)methylideneamino]methyl]triazol-1-yl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]triazol-4-yl]methyl]-N-(2,2-dimethylpropanoyl)carbamimidoyl]-2,2-dimethylpropanamide (PubChem CID 102200769) has the molecular formula C39H64N12O13 and a molecular weight of 909.01 g/mol. Its IUPAC name is N-[N'-[[1-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5S)-5-[4-[[bis(2,2-dimethylpropanoylamino)methylideneamino]methyl]triazol-1-yl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-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-[(2S,3S,4S,5S)-5-[4-[[bis(2,2-dimethylpropanoylamino)methylideneamino]methyl]triazol-1-yl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]triazol-4-yl]methyl]-N-(2,2-dimethylpropanoyl)carbamimidoyl]-2,2-dimethylpropanamide
• PubChem CID: 102200769
• Molecular Formula: C39H64N12O13
• Molecular Weight: 909.01 g/mol
• Exact Mass: 908.47
• IUPAC Name: N-[N'-[[1-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5S)-5-[4-[[bis(2,2-dimethylpropanoylamino)methylideneamino]methyl]triazol-1-yl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-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@]3(CO)O[C@H](n4cc(CN=C(NC(=O)C(C)(C)C)NC(=O)C(C)(C)C)nn4)[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/C39H64N12O13/c1-35(2,3)29(58)42-33(43-30(59)36(4,5)6)40-13-19-15-50(48-46-19)17-21-22(53)23(54)24(55)28(62-21)64-39(18-52)26(57)25(56)27(63-39)51-16-20(47-49-51)14-41-34(44-31(60)37(7,8)9)45-32(61)38(10,11)12/h15-16,21-28,52-57H,13-14,17-18H2,1-12H3,(H2,40,42,43,58,59)(H2,41,44,45,60,61)/t21-,22-,23+,24-,25+,26+,27+,28-,39+/m1/s1
• InChIKey: QLQUEKHEJMBNHM-UIAHZPGMSA-N
• XLogP: -2.31
• TPSA: 351.61 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 21
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	909.01
LogP ≤ 5	-2.31
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-[(2S,3S,4S,5S)-5-[4-[[bis(2,2-dimethylpropanoylamino)methylideneamino]methyl]triazol-1-yl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-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-[(2S,3S,4S,5S)-5-[4-[[bis(2,2-dimethylpropanoylamino)methylideneamino]methyl]triazol-1-yl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]triazol-4-yl]methyl]-N-(2,2-dimethylpropanoyl)carbamimidoyl]-2,2-dimethylpropanamide (CID 102200769) is N-[N'-[[1-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5S)-5-[4-[[bis(2,2-dimethylpropanoylamino)methylideneamino]methyl]triazol-1-yl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-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-[(2S,3S,4S,5S)-5-[4-[[bis(2,2-dimethylpropanoylamino)methylideneamino]methyl]triazol-1-yl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-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-[(2S,3S,4S,5S)-5-[4-[[bis(2,2-dimethylpropanoylamino)methylideneamino]methyl]triazol-1-yl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-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@]3(CO)O[C@H](n4cc(CN=C(NC(=O)C(C)(C)C)NC(=O)C(C)(C)C)nn4)[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-[(2S,3S,4S,5S)-5-[4-[[bis(2,2-dimethylpropanoylamino)methylideneamino]methyl]triazol-1-yl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-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 QLQUEKHEJMBNHM-UIAHZPGMSA-N. The full InChI is InChI=1S/C39H64N12O13/c1-35(2,3)29(58)42-33(43-30(59)36(4,5)6)40-13-19-15-50(48-46-19)17-21-22(53)23(54)24(55)28(62-21)64-39(18-52)26(57)25(56)27(63-39)51-16-20(47-49-51)14-41-34(44-31(60)37(7,8)9)45-32(61)38(10,11)12/h15-16,21-28,52-57H,13-14,17-18H2,1-12H3,(H2,40,42,43,58,59)(H2,41,44,45,60,61)/t21-,22-,23+,24-,25+,26+,27+,28-,39+/m1/s1.

What are the key properties of N-[N'-[[1-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5S)-5-[4-[[bis(2,2-dimethylpropanoylamino)methylideneamino]methyl]triazol-1-yl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-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-[(2S,3S,4S,5S)-5-[4-[[bis(2,2-dimethylpropanoylamino)methylideneamino]methyl]triazol-1-yl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-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 909.01 g/mol, XLogP of -2.31, 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-[(2S,3S,4S,5S)-5-[4-[[bis(2,2-dimethylpropanoylamino)methylideneamino]methyl]triazol-1-yl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-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 102200769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).