propan-2-yl (4S,5R)-5-[[[(4S,5R)-5-[[[(4S,5R)-5-[[[(4S,5R)-5-(azidomethyl)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]methyl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]methyl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]methyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate

C31H50N6O13 — CID 102379952

IUPACpropan-2-yl (4S,5R)-5-[[[(4S,5R)-5-[[[(4S,5R)-5-[[[(4S,5R)-5-(azidomethyl)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]methyl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]methyl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]methyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESCC(C)OC(=O)[C@H]1OC(C)(C)O[C@@H]1CNC(=O)[C@H]1OC(C)(C)O[C@@H]1CNC(=O)[C@H]1OC(C)(C)O[C@@H]1CNC(=O)[C@H]1OC(C)(C)O[C@@H]1CN=[N+]=[N-]
InChIInChI=1S/C31H50N6O13/c1-15(2)42-27(41)23-18(45-31(9,10)50-23)13-35-25(39)21-16(43-29(5,6)48-21)11-33-24(38)20-17(44-28(3,4)47-20)12-34-26(40)22-19(14-36-37-32)46-30(7,8)49-22/h15-23H,11-14H2,1-10H3,(H,33,38)(H,34,40)(H,35,39)/t16-,17-,18-,19-,20+,21+,22+,23+/m1/s1
InChIKeyJOSZKAXVFHOEQV-VPKNDNEBSA-N
MW714.77 g/mol
LogP0.68
Rot. Bonds13

About propan-2-yl (4S,5R)-5-[[[(4S,5R)-5-[[[(4S,5R)-5-[[[(4S,5R)-5-(azidomethyl)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]methyl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]methyl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]methyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate

propan-2-yl (4S,5R)-5-[[[(4S,5R)-5-[[[(4S,5R)-5-[[[(4S,5R)-5-(azidomethyl)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]methyl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]methyl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]methyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate (PubChem CID 102379952) has the molecular formula C31H50N6O13 and a molecular weight of 714.77 g/mol. Its IUPAC name is propan-2-yl (4S,5R)-5-[[[(4S,5R)-5-[[[(4S,5R)-5-[[[(4S,5R)-5-(azidomethyl)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]methyl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]methyl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]methyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (4S,5R)-5-[[[(4S,5R)-5-[[[(4S,5R)-5-[[[(4S,5R)-5-(azidomethyl)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]methyl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]methyl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]methyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
PubChem CID102379952
Molecular FormulaC31H50N6O13
Molecular Weight714.77 g/mol
Exact Mass714.34
IUPAC Namepropan-2-yl (4S,5R)-5-[[[(4S,5R)-5-[[[(4S,5R)-5-[[[(4S,5R)-5-(azidomethyl)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]methyl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]methyl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]methyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESCC(C)OC(=O)[C@H]1OC(C)(C)O[C@@H]1CNC(=O)[C@H]1OC(C)(C)O[C@@H]1CNC(=O)[C@H]1OC(C)(C)O[C@@H]1CNC(=O)[C@H]1OC(C)(C)O[C@@H]1CN=[N+]=[N-]
InChIInChI=1S/C31H50N6O13/c1-15(2)42-27(41)23-18(45-31(9,10)50-23)13-35-25(39)21-16(43-29(5,6)48-21)11-33-24(38)20-17(44-28(3,4)47-20)12-34-26(40)22-19(14-36-37-32)46-30(7,8)49-22/h15-23H,11-14H2,1-10H3,(H,33,38)(H,34,40)(H,35,39)/t16-,17-,18-,19-,20+,21+,22+,23+/m1/s1
InChIKeyJOSZKAXVFHOEQV-VPKNDNEBSA-N
XLogP0.68
TPSA236.20 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.77
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (4S,5R)-5-[[[(4S,5R)-5-[[[(4S,5R)-5-[[[(4S,5R)-5-(azidomethyl)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]methyl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]methyl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]methyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The IUPAC name of propan-2-yl (4S,5R)-5-[[[(4S,5R)-5-[[[(4S,5R)-5-[[[(4S,5R)-5-(azidomethyl)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]methyl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]methyl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]methyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate (CID 102379952) is propan-2-yl (4S,5R)-5-[[[(4S,5R)-5-[[[(4S,5R)-5-[[[(4S,5R)-5-(azidomethyl)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]methyl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]methyl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]methyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for propan-2-yl (4S,5R)-5-[[[(4S,5R)-5-[[[(4S,5R)-5-[[[(4S,5R)-5-(azidomethyl)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]methyl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]methyl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]methyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The canonical SMILES for propan-2-yl (4S,5R)-5-[[[(4S,5R)-5-[[[(4S,5R)-5-[[[(4S,5R)-5-(azidomethyl)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]methyl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]methyl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]methyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate is CC(C)OC(=O)[C@H]1OC(C)(C)O[C@@H]1CNC(=O)[C@H]1OC(C)(C)O[C@@H]1CNC(=O)[C@H]1OC(C)(C)O[C@@H]1CNC(=O)[C@H]1OC(C)(C)O[C@@H]1CN=[N+]=[N-].
What is the InChIKey of propan-2-yl (4S,5R)-5-[[[(4S,5R)-5-[[[(4S,5R)-5-[[[(4S,5R)-5-(azidomethyl)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]methyl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]methyl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]methyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The InChIKey is JOSZKAXVFHOEQV-VPKNDNEBSA-N. The full InChI is InChI=1S/C31H50N6O13/c1-15(2)42-27(41)23-18(45-31(9,10)50-23)13-35-25(39)21-16(43-29(5,6)48-21)11-33-24(38)20-17(44-28(3,4)47-20)12-34-26(40)22-19(14-36-37-32)46-30(7,8)49-22/h15-23H,11-14H2,1-10H3,(H,33,38)(H,34,40)(H,35,39)/t16-,17-,18-,19-,20+,21+,22+,23+/m1/s1.
What are the key properties of propan-2-yl (4S,5R)-5-[[[(4S,5R)-5-[[[(4S,5R)-5-[[[(4S,5R)-5-(azidomethyl)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]methyl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]methyl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]methyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
propan-2-yl (4S,5R)-5-[[[(4S,5R)-5-[[[(4S,5R)-5-[[[(4S,5R)-5-(azidomethyl)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]methyl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]methyl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]methyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate has a molecular weight of 714.77 g/mol, XLogP of 0.68, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (4S,5R)-5-[[[(4S,5R)-5-[[[(4S,5R)-5-[[[(4S,5R)-5-(azidomethyl)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]methyl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]methyl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]methyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 102379952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).