tert-butyl N-[3-[[2-[[(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]acetyl]amino]propyl]carbamate

C30H47N5O8 — CID 58582829

About tert-butyl N-[3-[[2-[[(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]acetyl]amino]propyl]carbamate

tert-butyl N-[3-[[2-[[(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]acetyl]amino]propyl]carbamate (PubChem CID 58582829) has the molecular formula C30H47N5O8 and a molecular weight of 605.73 g/mol. Its IUPAC name is tert-butyl N-[3-[[2-[[(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]acetyl]amino]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[2-[[(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]acetyl]amino]propyl]carbamate
• PubChem CID: 58582829
• Molecular Formula: C30H47N5O8
• Molecular Weight: 605.73 g/mol
• Exact Mass: 605.34
• IUPAC Name: tert-butyl N-[3-[[2-[[(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]acetyl]amino]propyl]carbamate
• SMILES: CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)NCCCNC(=O)OC(C)(C)C)Cc2ccc(cc2)OCCC[C@@H]1C(=O)NO
• InChI: InChI=1S/C30H47N5O8/c1-19(2)16-23-22(27(38)35-41)8-6-15-42-21-11-9-20(10-12-21)17-24(34-26(23)37)28(39)33-18-25(36)31-13-7-14-32-29(40)43-30(3,4)5/h9-12,19,22-24,41H,6-8,13-18H2,1-5H3,(H,31,36)(H,32,40)(H,33,39)(H,34,37)(H,35,38)/t22-,23+,24-/m0/s1
• InChIKey: YAPPKLMBSJFRRI-VXNXHJTFSA-N
• XLogP: 1.82
• TPSA: 184.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.73
LogP ≤ 5	1.82
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-[3-[[2-[[(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]acetyl]amino]propyl]carbamate?

The IUPAC name of tert-butyl N-[3-[[2-[[(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]acetyl]amino]propyl]carbamate (CID 58582829) is tert-butyl N-[3-[[2-[[(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]acetyl]amino]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[[2-[[(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]acetyl]amino]propyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[[2-[[(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]acetyl]amino]propyl]carbamate is CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)NCCCNC(=O)OC(C)(C)C)Cc2ccc(cc2)OCCC[C@@H]1C(=O)NO.

What is the InChIKey of tert-butyl N-[3-[[2-[[(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]acetyl]amino]propyl]carbamate?

The InChIKey is YAPPKLMBSJFRRI-VXNXHJTFSA-N. The full InChI is InChI=1S/C30H47N5O8/c1-19(2)16-23-22(27(38)35-41)8-6-15-42-21-11-9-20(10-12-21)17-24(34-26(23)37)28(39)33-18-25(36)31-13-7-14-32-29(40)43-30(3,4)5/h9-12,19,22-24,41H,6-8,13-18H2,1-5H3,(H,31,36)(H,32,40)(H,33,39)(H,34,37)(H,35,38)/t22-,23+,24-/m0/s1.

What are the key properties of tert-butyl N-[3-[[2-[[(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]acetyl]amino]propyl]carbamate?

tert-butyl N-[3-[[2-[[(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]acetyl]amino]propyl]carbamate has a molecular weight of 605.73 g/mol, XLogP of 1.82, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[2-[[(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]acetyl]amino]propyl]carbamate is sourced from PubChem (CID 58582829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).