tert-butyl (6S,9R,10S)-10-(hydroxycarbamoyl)-6-(methylcarbamoyl)-9-(2-methylpropyl)-8-oxo-1,7-diazacyclotridecane-1-carboxylate

C23H42N4O6 — CID 10983560

IUPACtert-butyl (6S,9R,10S)-10-(hydroxycarbamoyl)-6-(methylcarbamoyl)-9-(2-methylpropyl)-8-oxo-1,7-diazacyclotridecane-1-carboxylate
SMILESCNC(=O)[C@@H]1CCCCN(C(=O)OC(C)(C)C)CCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIInChI=1S/C23H42N4O6/c1-15(2)14-17-16(20(29)26-32)10-9-13-27(22(31)33-23(3,4)5)12-8-7-11-18(21(30)24-6)25-19(17)28/h15-18,32H,7-14H2,1-6H3,(H,24,30)(H,25,28)(H,26,29)/t16-,17+,18-/m0/s1
InChIKeySXCBCJFEHSPGNX-KSZLIROESA-N
MW470.61 g/mol
LogP2.20
Rot. Bonds4

About tert-butyl (6S,9R,10S)-10-(hydroxycarbamoyl)-6-(methylcarbamoyl)-9-(2-methylpropyl)-8-oxo-1,7-diazacyclotridecane-1-carboxylate

tert-butyl (6S,9R,10S)-10-(hydroxycarbamoyl)-6-(methylcarbamoyl)-9-(2-methylpropyl)-8-oxo-1,7-diazacyclotridecane-1-carboxylate (PubChem CID 10983560) has the molecular formula C23H42N4O6 and a molecular weight of 470.61 g/mol. Its IUPAC name is tert-butyl (6S,9R,10S)-10-(hydroxycarbamoyl)-6-(methylcarbamoyl)-9-(2-methylpropyl)-8-oxo-1,7-diazacyclotridecane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (6S,9R,10S)-10-(hydroxycarbamoyl)-6-(methylcarbamoyl)-9-(2-methylpropyl)-8-oxo-1,7-diazacyclotridecane-1-carboxylate
PubChem CID10983560
Molecular FormulaC23H42N4O6
Molecular Weight470.61 g/mol
Exact Mass470.31
IUPAC Nametert-butyl (6S,9R,10S)-10-(hydroxycarbamoyl)-6-(methylcarbamoyl)-9-(2-methylpropyl)-8-oxo-1,7-diazacyclotridecane-1-carboxylate
SMILESCNC(=O)[C@@H]1CCCCN(C(=O)OC(C)(C)C)CCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIInChI=1S/C23H42N4O6/c1-15(2)14-17-16(20(29)26-32)10-9-13-27(22(31)33-23(3,4)5)12-8-7-11-18(21(30)24-6)25-19(17)28/h15-18,32H,7-14H2,1-6H3,(H,24,30)(H,25,28)(H,26,29)/t16-,17+,18-/m0/s1
InChIKeySXCBCJFEHSPGNX-KSZLIROESA-N
XLogP2.20
TPSA137.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.61
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S,9R,10S)-10-(hydroxycarbamoyl)-6-(methylcarbamoyl)-9-(2-methylpropyl)-8-oxo-1,7-diazacyclotridecane-1-carboxylate?
The IUPAC name of tert-butyl (6S,9R,10S)-10-(hydroxycarbamoyl)-6-(methylcarbamoyl)-9-(2-methylpropyl)-8-oxo-1,7-diazacyclotridecane-1-carboxylate (CID 10983560) is tert-butyl (6S,9R,10S)-10-(hydroxycarbamoyl)-6-(methylcarbamoyl)-9-(2-methylpropyl)-8-oxo-1,7-diazacyclotridecane-1-carboxylate.
What is the SMILES notation for tert-butyl (6S,9R,10S)-10-(hydroxycarbamoyl)-6-(methylcarbamoyl)-9-(2-methylpropyl)-8-oxo-1,7-diazacyclotridecane-1-carboxylate?
The canonical SMILES for tert-butyl (6S,9R,10S)-10-(hydroxycarbamoyl)-6-(methylcarbamoyl)-9-(2-methylpropyl)-8-oxo-1,7-diazacyclotridecane-1-carboxylate is CNC(=O)[C@@H]1CCCCN(C(=O)OC(C)(C)C)CCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1.
What is the InChIKey of tert-butyl (6S,9R,10S)-10-(hydroxycarbamoyl)-6-(methylcarbamoyl)-9-(2-methylpropyl)-8-oxo-1,7-diazacyclotridecane-1-carboxylate?
The InChIKey is SXCBCJFEHSPGNX-KSZLIROESA-N. The full InChI is InChI=1S/C23H42N4O6/c1-15(2)14-17-16(20(29)26-32)10-9-13-27(22(31)33-23(3,4)5)12-8-7-11-18(21(30)24-6)25-19(17)28/h15-18,32H,7-14H2,1-6H3,(H,24,30)(H,25,28)(H,26,29)/t16-,17+,18-/m0/s1.
What are the key properties of tert-butyl (6S,9R,10S)-10-(hydroxycarbamoyl)-6-(methylcarbamoyl)-9-(2-methylpropyl)-8-oxo-1,7-diazacyclotridecane-1-carboxylate?
tert-butyl (6S,9R,10S)-10-(hydroxycarbamoyl)-6-(methylcarbamoyl)-9-(2-methylpropyl)-8-oxo-1,7-diazacyclotridecane-1-carboxylate has a molecular weight of 470.61 g/mol, XLogP of 2.20, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6S,9R,10S)-10-(hydroxycarbamoyl)-6-(methylcarbamoyl)-9-(2-methylpropyl)-8-oxo-1,7-diazacyclotridecane-1-carboxylate is sourced from PubChem (CID 10983560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).