[(3R,5S)-1-[(2S)-2-(2,2-dimethylpropoxycarbonylamino)-3,3-dimethylbutanoyl]-5-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate

C40H61BN4O8 — CID 45485705

About [(3R,5S)-1-[(2S)-2-(2,2-dimethylpropoxycarbonylamino)-3,3-dimethylbutanoyl]-5-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate

[(3R,5S)-1-[(2S)-2-(2,2-dimethylpropoxycarbonylamino)-3,3-dimethylbutanoyl]-5-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate (PubChem CID 45485705) has the molecular formula C40H61BN4O8 and a molecular weight of 736.76 g/mol. Its IUPAC name is [(3R,5S)-1-[(2S)-2-(2,2-dimethylpropoxycarbonylamino)-3,3-dimethylbutanoyl]-5-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: [(3R,5S)-1-[(2S)-2-(2,2-dimethylpropoxycarbonylamino)-3,3-dimethylbutanoyl]-5-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 45485705
• Molecular Formula: C40H61BN4O8
• Molecular Weight: 736.76 g/mol
• Exact Mass: 736.46
• IUPAC Name: [(3R,5S)-1-[(2S)-2-(2,2-dimethylpropoxycarbonylamino)-3,3-dimethylbutanoyl]-5-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate
• SMILES: CCC[C@H](NC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3ccccc3C2)CN1C(=O)[C@@H](NC(=O)OCC(C)(C)C)C(C)(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
• InChI: InChI=1S/C40H61BN4O8/c1-11-14-31(41-52-30-18-26-17-29(39(26,8)9)40(30,10)53-41)42-33(46)28-19-27(51-36(49)44-20-24-15-12-13-16-25(24)21-44)22-45(28)34(47)32(38(5,6)7)43-35(48)50-23-37(2,3)4/h12-13,15-16,26-32H,11,14,17-23H2,1-10H3,(H,42,46)(H,43,48)/t26-,27+,28-,29-,30+,31-,32+,40-/m0/s1
• InChIKey: XNUSNTJUEJCLMI-WBVHMKIUSA-N
• XLogP: 5.85
• TPSA: 135.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.76
LogP ≤ 5	5.85
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)-1-[(2S)-2-(2,2-dimethylpropoxycarbonylamino)-3,3-dimethylbutanoyl]-5-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of [(3R,5S)-1-[(2S)-2-(2,2-dimethylpropoxycarbonylamino)-3,3-dimethylbutanoyl]-5-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate (CID 45485705) is [(3R,5S)-1-[(2S)-2-(2,2-dimethylpropoxycarbonylamino)-3,3-dimethylbutanoyl]-5-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate.

What is the SMILES notation for [(3R,5S)-1-[(2S)-2-(2,2-dimethylpropoxycarbonylamino)-3,3-dimethylbutanoyl]-5-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate?

The canonical SMILES for [(3R,5S)-1-[(2S)-2-(2,2-dimethylpropoxycarbonylamino)-3,3-dimethylbutanoyl]-5-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate is CCC[C@H](NC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3ccccc3C2)CN1C(=O)[C@@H](NC(=O)OCC(C)(C)C)C(C)(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.

What is the InChIKey of [(3R,5S)-1-[(2S)-2-(2,2-dimethylpropoxycarbonylamino)-3,3-dimethylbutanoyl]-5-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate?

The InChIKey is XNUSNTJUEJCLMI-WBVHMKIUSA-N. The full InChI is InChI=1S/C40H61BN4O8/c1-11-14-31(41-52-30-18-26-17-29(39(26,8)9)40(30,10)53-41)42-33(46)28-19-27(51-36(49)44-20-24-15-12-13-16-25(24)21-44)22-45(28)34(47)32(38(5,6)7)43-35(48)50-23-37(2,3)4/h12-13,15-16,26-32H,11,14,17-23H2,1-10H3,(H,42,46)(H,43,48)/t26-,27+,28-,29-,30+,31-,32+,40-/m0/s1.

What are the key properties of [(3R,5S)-1-[(2S)-2-(2,2-dimethylpropoxycarbonylamino)-3,3-dimethylbutanoyl]-5-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate?

[(3R,5S)-1-[(2S)-2-(2,2-dimethylpropoxycarbonylamino)-3,3-dimethylbutanoyl]-5-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate has a molecular weight of 736.76 g/mol, XLogP of 5.85, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S)-1-[(2S)-2-(2,2-dimethylpropoxycarbonylamino)-3,3-dimethylbutanoyl]-5-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 45485705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).