tert-butyl N-[N'-[[1-[(2R,4R,5S)-2-(azidomethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]triazol-4-yl]methylamino]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

C21H36N10O9 — CID 176652074

IUPACtert-butyl N-[N'-[[1-[(2R,4R,5S)-2-(azidomethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]triazol-4-yl]methylamino]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=NNCc1cn(C2[C@@H](OCN=[N+]=[N-])OC(CO)[C@@H](O)[C@@H]2O)nn1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H36N10O9/c1-20(2,3)39-18(35)25-17(26-19(36)40-21(4,5)6)28-23-7-11-8-31(30-27-11)13-15(34)14(33)12(9-32)38-16(13)37-10-24-29-22/h8,12-16,23,32-34H,7,9-10H2,1-6H3,(H2,25,26,28,35,36)/t12?,13?,14-,15-,16+/m1/s1
InChIKeyPCKAXEGECFGKBT-PEHJNBARSA-N
MW572.58 g/mol
LogP-0.05
Rot. Bonds8

About tert-butyl N-[N'-[[1-[(2R,4R,5S)-2-(azidomethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]triazol-4-yl]methylamino]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

tert-butyl N-[N'-[[1-[(2R,4R,5S)-2-(azidomethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]triazol-4-yl]methylamino]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (PubChem CID 176652074) has the molecular formula C21H36N10O9 and a molecular weight of 572.58 g/mol. Its IUPAC name is tert-butyl N-[N'-[[1-[(2R,4R,5S)-2-(azidomethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]triazol-4-yl]methylamino]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N'-[[1-[(2R,4R,5S)-2-(azidomethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]triazol-4-yl]methylamino]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
PubChem CID176652074
Molecular FormulaC21H36N10O9
Molecular Weight572.58 g/mol
Exact Mass572.27
IUPAC Nametert-butyl N-[N'-[[1-[(2R,4R,5S)-2-(azidomethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]triazol-4-yl]methylamino]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=NNCc1cn(C2[C@@H](OCN=[N+]=[N-])OC(CO)[C@@H](O)[C@@H]2O)nn1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H36N10O9/c1-20(2,3)39-18(35)25-17(26-19(36)40-21(4,5)6)28-23-7-11-8-31(30-27-11)13-15(34)14(33)12(9-32)38-16(13)37-10-24-29-22/h8,12-16,23,32-34H,7,9-10H2,1-6H3,(H2,25,26,28,35,36)/t12?,13?,14-,15-,16+/m1/s1
InChIKeyPCKAXEGECFGKBT-PEHJNBARSA-N
XLogP-0.05
TPSA259.67 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500572.58
LogP ≤ 5-0.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze tert-butyl N-[N'-[[1-[(2R,4R,5S)-2-(azidomethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]triazol-4-yl]methylamino]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N'-[[1-[(2R,4R,5S)-2-(azidomethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]triazol-4-yl]methylamino]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N'-[[1-[(2R,4R,5S)-2-(azidomethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]triazol-4-yl]methylamino]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (CID 176652074) is tert-butyl N-[N'-[[1-[(2R,4R,5S)-2-(azidomethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]triazol-4-yl]methylamino]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N'-[[1-[(2R,4R,5S)-2-(azidomethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]triazol-4-yl]methylamino]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N'-[[1-[(2R,4R,5S)-2-(azidomethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]triazol-4-yl]methylamino]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is CC(C)(C)OC(=O)NC(=NNCc1cn(C2[C@@H](OCN=[N+]=[N-])OC(CO)[C@@H](O)[C@@H]2O)nn1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[N'-[[1-[(2R,4R,5S)-2-(azidomethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]triazol-4-yl]methylamino]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The InChIKey is PCKAXEGECFGKBT-PEHJNBARSA-N. The full InChI is InChI=1S/C21H36N10O9/c1-20(2,3)39-18(35)25-17(26-19(36)40-21(4,5)6)28-23-7-11-8-31(30-27-11)13-15(34)14(33)12(9-32)38-16(13)37-10-24-29-22/h8,12-16,23,32-34H,7,9-10H2,1-6H3,(H2,25,26,28,35,36)/t12?,13?,14-,15-,16+/m1/s1.
What are the key properties of tert-butyl N-[N'-[[1-[(2R,4R,5S)-2-(azidomethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]triazol-4-yl]methylamino]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
tert-butyl N-[N'-[[1-[(2R,4R,5S)-2-(azidomethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]triazol-4-yl]methylamino]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate has a molecular weight of 572.58 g/mol, XLogP of -0.05, 8 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N'-[[1-[(2R,4R,5S)-2-(azidomethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]triazol-4-yl]methylamino]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is sourced from PubChem (CID 176652074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).