tert-butyl N-[(5S)-5-[[(6S,7R,10S)-6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carbonyl]amino]-6-(methylamino)-6-oxohexyl]carbamate

C32H51N5O8 — CID 10865129

About tert-butyl N-[(5S)-5-[[(6S,7R,10S)-6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carbonyl]amino]-6-(methylamino)-6-oxohexyl]carbamate

tert-butyl N-[(5S)-5-[[(6S,7R,10S)-6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carbonyl]amino]-6-(methylamino)-6-oxohexyl]carbamate (PubChem CID 10865129) has the molecular formula C32H51N5O8 and a molecular weight of 633.79 g/mol. Its IUPAC name is tert-butyl N-[(5S)-5-[[(6S,7R,10S)-6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carbonyl]amino]-6-(methylamino)-6-oxohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(5S)-5-[[(6S,7R,10S)-6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carbonyl]amino]-6-(methylamino)-6-oxohexyl]carbamate
• PubChem CID: 10865129
• Molecular Formula: C32H51N5O8
• Molecular Weight: 633.79 g/mol
• Exact Mass: 633.37
• IUPAC Name: tert-butyl N-[(5S)-5-[[(6S,7R,10S)-6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carbonyl]amino]-6-(methylamino)-6-oxohexyl]carbamate
• SMILES: CNC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@@H]1Cc2ccc(cc2)OCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
• InChI: InChI=1S/C32H51N5O8/c1-20(2)18-24-23(28(39)37-43)10-9-17-44-22-14-12-21(13-15-22)19-26(36-27(24)38)30(41)35-25(29(40)33-6)11-7-8-16-34-31(42)45-32(3,4)5/h12-15,20,23-26,43H,7-11,16-19H2,1-6H3,(H,33,40)(H,34,42)(H,35,41)(H,36,38)(H,37,39)/t23-,24+,25-,26-/m0/s1
• InChIKey: QYEQSGZEXCSFEP-QYOOZWMWSA-N
• XLogP: 2.60
• TPSA: 184.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.79
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S)-5-[[(6S,7R,10S)-6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carbonyl]amino]-6-(methylamino)-6-oxohexyl]carbamate?

The IUPAC name of tert-butyl N-[(5S)-5-[[(6S,7R,10S)-6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carbonyl]amino]-6-(methylamino)-6-oxohexyl]carbamate (CID 10865129) is tert-butyl N-[(5S)-5-[[(6S,7R,10S)-6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carbonyl]amino]-6-(methylamino)-6-oxohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[(5S)-5-[[(6S,7R,10S)-6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carbonyl]amino]-6-(methylamino)-6-oxohexyl]carbamate?

The canonical SMILES for tert-butyl N-[(5S)-5-[[(6S,7R,10S)-6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carbonyl]amino]-6-(methylamino)-6-oxohexyl]carbamate is CNC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@@H]1Cc2ccc(cc2)OCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1.

What is the InChIKey of tert-butyl N-[(5S)-5-[[(6S,7R,10S)-6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carbonyl]amino]-6-(methylamino)-6-oxohexyl]carbamate?

The InChIKey is QYEQSGZEXCSFEP-QYOOZWMWSA-N. The full InChI is InChI=1S/C32H51N5O8/c1-20(2)18-24-23(28(39)37-43)10-9-17-44-22-14-12-21(13-15-22)19-26(36-27(24)38)30(41)35-25(29(40)33-6)11-7-8-16-34-31(42)45-32(3,4)5/h12-15,20,23-26,43H,7-11,16-19H2,1-6H3,(H,33,40)(H,34,42)(H,35,41)(H,36,38)(H,37,39)/t23-,24+,25-,26-/m0/s1.

What are the key properties of tert-butyl N-[(5S)-5-[[(6S,7R,10S)-6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carbonyl]amino]-6-(methylamino)-6-oxohexyl]carbamate?

tert-butyl N-[(5S)-5-[[(6S,7R,10S)-6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carbonyl]amino]-6-(methylamino)-6-oxohexyl]carbamate has a molecular weight of 633.79 g/mol, XLogP of 2.60, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(5S)-5-[[(6S,7R,10S)-6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carbonyl]amino]-6-(methylamino)-6-oxohexyl]carbamate is sourced from PubChem (CID 10865129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).