tert-butyl 3-[(2R)-5-amino-4-oxo-5-[6-(phenylmethoxycarbonylamino)-3-pyridinyl]-2-[(1S,2S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-2-methoxybenzoate

C40H50BN3O8 — CID 159857102

About tert-butyl 3-[(2R)-5-amino-4-oxo-5-[6-(phenylmethoxycarbonylamino)-3-pyridinyl]-2-[(1S,2S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-2-methoxybenzoate

tert-butyl 3-[(2R)-5-amino-4-oxo-5-[6-(phenylmethoxycarbonylamino)-3-pyridinyl]-2-[(1S,2S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-2-methoxybenzoate (PubChem CID 159857102) has the molecular formula C40H50BN3O8 and a molecular weight of 711.67 g/mol. Its IUPAC name is tert-butyl 3-[(2R)-5-amino-4-oxo-5-[6-(phenylmethoxycarbonylamino)-3-pyridinyl]-2-[(1S,2S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-2-methoxybenzoate.

Molecular Properties

• Compound Name: tert-butyl 3-[(2R)-5-amino-4-oxo-5-[6-(phenylmethoxycarbonylamino)-3-pyridinyl]-2-[(1S,2S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-2-methoxybenzoate
• PubChem CID: 159857102
• Molecular Formula: C40H50BN3O8
• Molecular Weight: 711.67 g/mol
• Exact Mass: 711.37
• IUPAC Name: tert-butyl 3-[(2R)-5-amino-4-oxo-5-[6-(phenylmethoxycarbonylamino)-3-pyridinyl]-2-[(1S,2S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-2-methoxybenzoate
• SMILES: COc1c(C[C@H](CC(=O)C(N)c2ccc(NC(=O)OCc3ccccc3)nc2)B2OC3C[C@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cccc1C(=O)OC(C)(C)C
• InChI: InChI=1S/C40H50BN3O8/c1-38(2,3)50-36(46)29-15-11-14-25(35(29)48-7)18-28(41-51-32-20-27-19-31(39(27,4)5)40(32,6)52-41)21-30(45)34(42)26-16-17-33(43-22-26)44-37(47)49-23-24-12-9-8-10-13-24/h8-17,22,27-28,31-32,34H,18-21,23,42H2,1-7H3,(H,43,44,47)/t27-,28-,31+,32?,34?,40+/m1/s1
• InChIKey: LXRCJUPCKXMRRR-QPLFCHQGSA-N
• XLogP: 7.09
• TPSA: 148.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.67
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2R)-5-amino-4-oxo-5-[6-(phenylmethoxycarbonylamino)-3-pyridinyl]-2-[(1S,2S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-2-methoxybenzoate?

The IUPAC name of tert-butyl 3-[(2R)-5-amino-4-oxo-5-[6-(phenylmethoxycarbonylamino)-3-pyridinyl]-2-[(1S,2S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-2-methoxybenzoate (CID 159857102) is tert-butyl 3-[(2R)-5-amino-4-oxo-5-[6-(phenylmethoxycarbonylamino)-3-pyridinyl]-2-[(1S,2S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-2-methoxybenzoate.

What is the SMILES notation for tert-butyl 3-[(2R)-5-amino-4-oxo-5-[6-(phenylmethoxycarbonylamino)-3-pyridinyl]-2-[(1S,2S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-2-methoxybenzoate?

The canonical SMILES for tert-butyl 3-[(2R)-5-amino-4-oxo-5-[6-(phenylmethoxycarbonylamino)-3-pyridinyl]-2-[(1S,2S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-2-methoxybenzoate is COc1c(C[C@H](CC(=O)C(N)c2ccc(NC(=O)OCc3ccccc3)nc2)B2OC3C[C@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cccc1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 3-[(2R)-5-amino-4-oxo-5-[6-(phenylmethoxycarbonylamino)-3-pyridinyl]-2-[(1S,2S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-2-methoxybenzoate?

The InChIKey is LXRCJUPCKXMRRR-QPLFCHQGSA-N. The full InChI is InChI=1S/C40H50BN3O8/c1-38(2,3)50-36(46)29-15-11-14-25(35(29)48-7)18-28(41-51-32-20-27-19-31(39(27,4)5)40(32,6)52-41)21-30(45)34(42)26-16-17-33(43-22-26)44-37(47)49-23-24-12-9-8-10-13-24/h8-17,22,27-28,31-32,34H,18-21,23,42H2,1-7H3,(H,43,44,47)/t27-,28-,31+,32?,34?,40+/m1/s1.

What are the key properties of tert-butyl 3-[(2R)-5-amino-4-oxo-5-[6-(phenylmethoxycarbonylamino)-3-pyridinyl]-2-[(1S,2S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-2-methoxybenzoate?

tert-butyl 3-[(2R)-5-amino-4-oxo-5-[6-(phenylmethoxycarbonylamino)-3-pyridinyl]-2-[(1S,2S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-2-methoxybenzoate has a molecular weight of 711.67 g/mol, XLogP of 7.09, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(2R)-5-amino-4-oxo-5-[6-(phenylmethoxycarbonylamino)-3-pyridinyl]-2-[(1S,2S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-2-methoxybenzoate is sourced from PubChem (CID 159857102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).