[(3R,5S)-5-[[(1R)-2-cyclobutyl-1-[(1S,2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamoyl]-1-[(2S)-2-cyclohexyl-2-(2,2-dimethylpropoxycarbonylamino)acetyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate

C44H65BN4O8 — CID 70312126

About [(3R,5S)-5-[[(1R)-2-cyclobutyl-1-[(1S,2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamoyl]-1-[(2S)-2-cyclohexyl-2-(2,2-dimethylpropoxycarbonylamino)acetyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate

[(3R,5S)-5-[[(1R)-2-cyclobutyl-1-[(1S,2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamoyl]-1-[(2S)-2-cyclohexyl-2-(2,2-dimethylpropoxycarbonylamino)acetyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate (PubChem CID 70312126) has the molecular formula C44H65BN4O8 and a molecular weight of 788.84 g/mol. Its IUPAC name is [(3R,5S)-5-[[(1R)-2-cyclobutyl-1-[(1S,2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamoyl]-1-[(2S)-2-cyclohexyl-2-(2,2-dimethylpropoxycarbonylamino)acetyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: [(3R,5S)-5-[[(1R)-2-cyclobutyl-1-[(1S,2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamoyl]-1-[(2S)-2-cyclohexyl-2-(2,2-dimethylpropoxycarbonylamino)acetyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 70312126
• Molecular Formula: C44H65BN4O8
• Molecular Weight: 788.84 g/mol
• Exact Mass: 788.49
• IUPAC Name: [(3R,5S)-5-[[(1R)-2-cyclobutyl-1-[(1S,2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamoyl]-1-[(2S)-2-cyclohexyl-2-(2,2-dimethylpropoxycarbonylamino)acetyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate
• SMILES: CC(C)(C)COC(=O)N[C@H](C(=O)N1C[C@H](OC(=O)N2Cc3ccccc3C2)C[C@H]1C(=O)N[C@@H](CC1CCC1)B1OC2CC3C[C@@H](C3(C)C)[C@]2(C)O1)C1CCCCC1
• InChI: InChI=1S/C44H65BN4O8/c1-42(2,3)26-54-40(52)47-37(28-15-8-7-9-16-28)39(51)49-25-32(55-41(53)48-23-29-17-10-11-18-30(29)24-48)22-33(49)38(50)46-36(19-27-13-12-14-27)45-56-35-21-31-20-34(43(31,4)5)44(35,6)57-45/h10-11,17-18,27-28,31-37H,7-9,12-16,19-26H2,1-6H3,(H,46,50)(H,47,52)/t31?,32-,33+,34+,35?,36+,37+,44+/m1/s1
• InChIKey: VONPGPFEPFWBLC-FTFRMUGTSA-N
• XLogP: 6.77
• TPSA: 135.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.84
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-[[(1R)-2-cyclobutyl-1-[(1S,2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamoyl]-1-[(2S)-2-cyclohexyl-2-(2,2-dimethylpropoxycarbonylamino)acetyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of [(3R,5S)-5-[[(1R)-2-cyclobutyl-1-[(1S,2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamoyl]-1-[(2S)-2-cyclohexyl-2-(2,2-dimethylpropoxycarbonylamino)acetyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate (CID 70312126) is [(3R,5S)-5-[[(1R)-2-cyclobutyl-1-[(1S,2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamoyl]-1-[(2S)-2-cyclohexyl-2-(2,2-dimethylpropoxycarbonylamino)acetyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate.

What is the SMILES notation for [(3R,5S)-5-[[(1R)-2-cyclobutyl-1-[(1S,2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamoyl]-1-[(2S)-2-cyclohexyl-2-(2,2-dimethylpropoxycarbonylamino)acetyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate?

The canonical SMILES for [(3R,5S)-5-[[(1R)-2-cyclobutyl-1-[(1S,2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamoyl]-1-[(2S)-2-cyclohexyl-2-(2,2-dimethylpropoxycarbonylamino)acetyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate is CC(C)(C)COC(=O)N[C@H](C(=O)N1C[C@H](OC(=O)N2Cc3ccccc3C2)C[C@H]1C(=O)N[C@@H](CC1CCC1)B1OC2CC3C[C@@H](C3(C)C)[C@]2(C)O1)C1CCCCC1.

What is the InChIKey of [(3R,5S)-5-[[(1R)-2-cyclobutyl-1-[(1S,2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamoyl]-1-[(2S)-2-cyclohexyl-2-(2,2-dimethylpropoxycarbonylamino)acetyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate?

The InChIKey is VONPGPFEPFWBLC-FTFRMUGTSA-N. The full InChI is InChI=1S/C44H65BN4O8/c1-42(2,3)26-54-40(52)47-37(28-15-8-7-9-16-28)39(51)49-25-32(55-41(53)48-23-29-17-10-11-18-30(29)24-48)22-33(49)38(50)46-36(19-27-13-12-14-27)45-56-35-21-31-20-34(43(31,4)5)44(35,6)57-45/h10-11,17-18,27-28,31-37H,7-9,12-16,19-26H2,1-6H3,(H,46,50)(H,47,52)/t31?,32-,33+,34+,35?,36+,37+,44+/m1/s1.

What are the key properties of [(3R,5S)-5-[[(1R)-2-cyclobutyl-1-[(1S,2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamoyl]-1-[(2S)-2-cyclohexyl-2-(2,2-dimethylpropoxycarbonylamino)acetyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate?

[(3R,5S)-5-[[(1R)-2-cyclobutyl-1-[(1S,2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamoyl]-1-[(2S)-2-cyclohexyl-2-(2,2-dimethylpropoxycarbonylamino)acetyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate has a molecular weight of 788.84 g/mol, XLogP of 6.77, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S)-5-[[(1R)-2-cyclobutyl-1-[(1S,2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamoyl]-1-[(2S)-2-cyclohexyl-2-(2,2-dimethylpropoxycarbonylamino)acetyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 70312126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).