tert-butyl 2-methoxy-3-[(2R)-2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]cyclohexyl]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate

C44H70BN3O10 — CID 152843497

IUPACtert-butyl 2-methoxy-3-[(2R)-2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]cyclohexyl]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate
SMILESCOc1c(C[C@H](NC(=O)CC2CCC(N(CCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CC2)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cccc1C(=O)OC(C)(C)C
InChIInChI=1S/C44H70BN3O10/c1-40(2,3)54-37(50)31-16-14-15-28(36(31)53-13)24-34(45-57-33-26-29-25-32(43(29,10)11)44(33,12)58-45)47-35(49)23-27-17-19-30(20-18-27)48(39(52)56-42(7,8)9)22-21-46-38(51)55-41(4,5)6/h14-16,27,29-30,32-34H,17-26H2,1-13H3,(H,46,51)(H,47,49)/t27?,29-,30?,32-,33+,34-,44-/m0/s1
InChIKeySZMDLDDNTRKFJM-YVZKGVBLSA-N
MW811.87 g/mol
LogP7.66
Rot. Bonds12

About tert-butyl 2-methoxy-3-[(2R)-2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]cyclohexyl]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate

tert-butyl 2-methoxy-3-[(2R)-2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]cyclohexyl]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate (PubChem CID 152843497) has the molecular formula C44H70BN3O10 and a molecular weight of 811.87 g/mol. Its IUPAC name is tert-butyl 2-methoxy-3-[(2R)-2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]cyclohexyl]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate.

Molecular Properties

Compound Nametert-butyl 2-methoxy-3-[(2R)-2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]cyclohexyl]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate
PubChem CID152843497
Molecular FormulaC44H70BN3O10
Molecular Weight811.87 g/mol
Exact Mass811.52
IUPAC Nametert-butyl 2-methoxy-3-[(2R)-2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]cyclohexyl]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate
SMILESCOc1c(C[C@H](NC(=O)CC2CCC(N(CCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CC2)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cccc1C(=O)OC(C)(C)C
InChIInChI=1S/C44H70BN3O10/c1-40(2,3)54-37(50)31-16-14-15-28(36(31)53-13)24-34(45-57-33-26-29-25-32(43(29,10)11)44(33,12)58-45)47-35(49)23-27-17-19-30(20-18-27)48(39(52)56-42(7,8)9)22-21-46-38(51)55-41(4,5)6/h14-16,27,29-30,32-34H,17-26H2,1-13H3,(H,46,51)(H,47,49)/t27?,29-,30?,32-,33+,34-,44-/m0/s1
InChIKeySZMDLDDNTRKFJM-YVZKGVBLSA-N
XLogP7.66
TPSA150.96 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.87
LogP ≤ 57.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl 2-methoxy-3-[(2R)-2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]cyclohexyl]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methoxy-3-[(2R)-2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]cyclohexyl]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate?
The IUPAC name of tert-butyl 2-methoxy-3-[(2R)-2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]cyclohexyl]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate (CID 152843497) is tert-butyl 2-methoxy-3-[(2R)-2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]cyclohexyl]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate.
What is the SMILES notation for tert-butyl 2-methoxy-3-[(2R)-2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]cyclohexyl]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate?
The canonical SMILES for tert-butyl 2-methoxy-3-[(2R)-2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]cyclohexyl]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate is COc1c(C[C@H](NC(=O)CC2CCC(N(CCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CC2)B2O[C@@H]3C[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 2-methoxy-3-[(2R)-2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]cyclohexyl]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate?
The InChIKey is SZMDLDDNTRKFJM-YVZKGVBLSA-N. The full InChI is InChI=1S/C44H70BN3O10/c1-40(2,3)54-37(50)31-16-14-15-28(36(31)53-13)24-34(45-57-33-26-29-25-32(43(29,10)11)44(33,12)58-45)47-35(49)23-27-17-19-30(20-18-27)48(39(52)56-42(7,8)9)22-21-46-38(51)55-41(4,5)6/h14-16,27,29-30,32-34H,17-26H2,1-13H3,(H,46,51)(H,47,49)/t27?,29-,30?,32-,33+,34-,44-/m0/s1.
What are the key properties of tert-butyl 2-methoxy-3-[(2R)-2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]cyclohexyl]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate?
tert-butyl 2-methoxy-3-[(2R)-2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]cyclohexyl]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate has a molecular weight of 811.87 g/mol, XLogP of 7.66, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methoxy-3-[(2R)-2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]cyclohexyl]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate is sourced from PubChem (CID 152843497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).