[(3R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoyl]-5-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methylcarbamoyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate;molecular hydrogen

C41H67BN4O8 — CID 143689923

About [(3R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoyl]-5-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methylcarbamoyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate;molecular hydrogen

[(3R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoyl]-5-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methylcarbamoyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate;molecular hydrogen (PubChem CID 143689923) has the molecular formula C41H67BN4O8 and a molecular weight of 754.82 g/mol. Its IUPAC name is [(3R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoyl]-5-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methylcarbamoyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate;molecular hydrogen.

Molecular Properties

• Compound Name: [(3R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoyl]-5-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methylcarbamoyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate;molecular hydrogen
• PubChem CID: 143689923
• Molecular Formula: C41H67BN4O8
• Molecular Weight: 754.82 g/mol
• Exact Mass: 754.51
• IUPAC Name: [(3R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoyl]-5-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methylcarbamoyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate;molecular hydrogen
• SMILES: CCCCCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](OC(=O)N2Cc3ccccc3C2)CC1C(=O)NCB1OC2CC3CC(C3(C)C)C2(C)O1.[H][H].[H][H]
• InChI: InChI=1S/C41H63BN4O8.2H2/c1-8-9-10-11-12-13-14-19-31(44-37(49)52-39(2,3)4)36(48)46-25-30(51-38(50)45-23-27-17-15-16-18-28(27)24-45)22-32(46)35(47)43-26-42-53-34-21-29-20-33(40(29,5)6)41(34,7)54-42;;/h15-18,29-34H,8-14,19-26H2,1-7H3,(H,43,47)(H,44,49);2*1H/t29?,30-,31+,32?,33?,34?,41?;;/m1../s1
• InChIKey: JWFWZPOFDLGOGF-BOCYQGSLSA-N
• XLogP: 7.02
• TPSA: 135.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.82
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoyl]-5-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methylcarbamoyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate;molecular hydrogen?

The IUPAC name of [(3R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoyl]-5-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methylcarbamoyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate;molecular hydrogen (CID 143689923) is [(3R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoyl]-5-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methylcarbamoyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate;molecular hydrogen.

What is the SMILES notation for [(3R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoyl]-5-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methylcarbamoyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate;molecular hydrogen?

The canonical SMILES for [(3R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoyl]-5-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methylcarbamoyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate;molecular hydrogen is CCCCCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](OC(=O)N2Cc3ccccc3C2)CC1C(=O)NCB1OC2CC3CC(C3(C)C)C2(C)O1.[H][H].[H][H].

What is the InChIKey of [(3R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoyl]-5-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methylcarbamoyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate;molecular hydrogen?

The InChIKey is JWFWZPOFDLGOGF-BOCYQGSLSA-N. The full InChI is InChI=1S/C41H63BN4O8.2H2/c1-8-9-10-11-12-13-14-19-31(44-37(49)52-39(2,3)4)36(48)46-25-30(51-38(50)45-23-27-17-15-16-18-28(27)24-45)22-32(46)35(47)43-26-42-53-34-21-29-20-33(40(29,5)6)41(34,7)54-42;;/h15-18,29-34H,8-14,19-26H2,1-7H3,(H,43,47)(H,44,49);2*1H/t29?,30-,31+,32?,33?,34?,41?;;/m1../s1.

What are the key properties of [(3R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoyl]-5-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methylcarbamoyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate;molecular hydrogen?

[(3R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoyl]-5-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methylcarbamoyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate;molecular hydrogen has a molecular weight of 754.82 g/mol, XLogP of 7.02, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoyl]-5-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methylcarbamoyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate;molecular hydrogen is sourced from PubChem (CID 143689923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).