tert-butyl (2S)-2-[[(9S,12R)-5-hydroxy-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C34H56N4O9 — CID 86655971

About tert-butyl (2S)-2-[[(9S,12R)-5-hydroxy-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

tert-butyl (2S)-2-[[(9S,12R)-5-hydroxy-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 86655971) has the molecular formula C34H56N4O9 and a molecular weight of 664.84 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(9S,12R)-5-hydroxy-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[(9S,12R)-5-hydroxy-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
• PubChem CID: 86655971
• Molecular Formula: C34H56N4O9
• Molecular Weight: 664.84 g/mol
• Exact Mass: 664.40
• IUPAC Name: tert-butyl (2S)-2-[[(9S,12R)-5-hydroxy-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
• SMILES: CC(C)[C@H]1COCC(O)CCOc2ccc(cc2)C[C@@H](NC(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)N1
• InChI: InChI=1S/C34H56N4O9/c1-22(2)28-21-44-20-24(39)16-18-45-25-14-12-23(13-15-25)19-27(29(40)36-28)38-31(42)37-26(30(41)46-33(3,4)5)11-9-10-17-35-32(43)47-34(6,7)8/h12-15,22,24,26-28,39H,9-11,16-21H2,1-8H3,(H,35,43)(H,36,40)(H2,37,38,42)/t24?,26-,27+,28+/m0/s1
• InChIKey: GXDJQGBRGSHKOH-CPPRBDEGSA-N
• XLogP: 3.60
• TPSA: 173.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.84
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(9S,12R)-5-hydroxy-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

The IUPAC name of tert-butyl (2S)-2-[[(9S,12R)-5-hydroxy-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 86655971) is tert-butyl (2S)-2-[[(9S,12R)-5-hydroxy-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

What is the SMILES notation for tert-butyl (2S)-2-[[(9S,12R)-5-hydroxy-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

The canonical SMILES for tert-butyl (2S)-2-[[(9S,12R)-5-hydroxy-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is CC(C)[C@H]1COCC(O)CCOc2ccc(cc2)C[C@@H](NC(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)N1.

What is the InChIKey of tert-butyl (2S)-2-[[(9S,12R)-5-hydroxy-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

The InChIKey is GXDJQGBRGSHKOH-CPPRBDEGSA-N. The full InChI is InChI=1S/C34H56N4O9/c1-22(2)28-21-44-20-24(39)16-18-45-25-14-12-23(13-15-25)19-27(29(40)36-28)38-31(42)37-26(30(41)46-33(3,4)5)11-9-10-17-35-32(43)47-34(6,7)8/h12-15,22,24,26-28,39H,9-11,16-21H2,1-8H3,(H,35,43)(H,36,40)(H2,37,38,42)/t24?,26-,27+,28+/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[(9S,12R)-5-hydroxy-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

tert-butyl (2S)-2-[[(9S,12R)-5-hydroxy-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 664.84 g/mol, XLogP of 3.60, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[(9S,12R)-5-hydroxy-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 86655971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).