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

C45H53BN4O10S — CID 158596723

IUPACtert-butyl 2-methoxy-3-[(2R)-5-[(2-methoxypyridine-4-carbonyl)amino]-4-oxo-5-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]benzoate
SMILESCOc1cc(C(=O)NC(C(=O)C[C@@H](Cc2cccc(C(=O)OC(C)(C)C)c2OC)B2OC3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)c2csc(NC(=O)OCc3ccccc3)n2)ccn1
InChIInChI=1S/C45H53BN4O10S/c1-43(2,3)58-40(53)31-16-12-15-27(38(31)56-8)19-30(46-59-35-22-29-21-34(44(29,4)5)45(35,6)60-46)23-33(51)37(49-39(52)28-17-18-47-36(20-28)55-7)32-25-61-41(48-32)50-42(54)57-24-26-13-10-9-11-14-26/h9-18,20,25,29-30,34-35,37H,19,21-24H2,1-8H3,(H,49,52)(H,48,50,54)/t29-,30+,34-,35?,37?,45-/m0/s1
InChIKeyJQYVMGLUILDNDO-LRTZGOOSSA-N
MW852.82 g/mol
LogP8.03
Rot. Bonds15

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

tert-butyl 2-methoxy-3-[(2R)-5-[(2-methoxypyridine-4-carbonyl)amino]-4-oxo-5-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]benzoate (PubChem CID 158596723) has the molecular formula C45H53BN4O10S and a molecular weight of 852.82 g/mol. Its IUPAC name is tert-butyl 2-methoxy-3-[(2R)-5-[(2-methoxypyridine-4-carbonyl)amino]-4-oxo-5-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]benzoate.

Molecular Properties

Compound Nametert-butyl 2-methoxy-3-[(2R)-5-[(2-methoxypyridine-4-carbonyl)amino]-4-oxo-5-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]benzoate
PubChem CID158596723
Molecular FormulaC45H53BN4O10S
Molecular Weight852.82 g/mol
Exact Mass852.36
IUPAC Nametert-butyl 2-methoxy-3-[(2R)-5-[(2-methoxypyridine-4-carbonyl)amino]-4-oxo-5-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]benzoate
SMILESCOc1cc(C(=O)NC(C(=O)C[C@@H](Cc2cccc(C(=O)OC(C)(C)C)c2OC)B2OC3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)c2csc(NC(=O)OCc3ccccc3)n2)ccn1
InChIInChI=1S/C45H53BN4O10S/c1-43(2,3)58-40(53)31-16-12-15-27(38(31)56-8)19-30(46-59-35-22-29-21-34(44(29,4)5)45(35,6)60-46)23-33(51)37(49-39(52)28-17-18-47-36(20-28)55-7)32-25-61-41(48-32)50-42(54)57-24-26-13-10-9-11-14-26/h9-18,20,25,29-30,34-35,37H,19,21-24H2,1-8H3,(H,49,52)(H,48,50,54)/t29-,30+,34-,35?,37?,45-/m0/s1
InChIKeyJQYVMGLUILDNDO-LRTZGOOSSA-N
XLogP8.03
TPSA173.50 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500852.82
LogP ≤ 58.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze tert-butyl 2-methoxy-3-[(2R)-5-[(2-methoxypyridine-4-carbonyl)amino]-4-oxo-5-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methoxy-3-[(2R)-5-[(2-methoxypyridine-4-carbonyl)amino]-4-oxo-5-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]benzoate?
The IUPAC name of tert-butyl 2-methoxy-3-[(2R)-5-[(2-methoxypyridine-4-carbonyl)amino]-4-oxo-5-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]benzoate (CID 158596723) is tert-butyl 2-methoxy-3-[(2R)-5-[(2-methoxypyridine-4-carbonyl)amino]-4-oxo-5-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]benzoate.
What is the SMILES notation for tert-butyl 2-methoxy-3-[(2R)-5-[(2-methoxypyridine-4-carbonyl)amino]-4-oxo-5-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]benzoate?
The canonical SMILES for tert-butyl 2-methoxy-3-[(2R)-5-[(2-methoxypyridine-4-carbonyl)amino]-4-oxo-5-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]benzoate is COc1cc(C(=O)NC(C(=O)C[C@@H](Cc2cccc(C(=O)OC(C)(C)C)c2OC)B2OC3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)c2csc(NC(=O)OCc3ccccc3)n2)ccn1.
What is the InChIKey of tert-butyl 2-methoxy-3-[(2R)-5-[(2-methoxypyridine-4-carbonyl)amino]-4-oxo-5-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]benzoate?
The InChIKey is JQYVMGLUILDNDO-LRTZGOOSSA-N. The full InChI is InChI=1S/C45H53BN4O10S/c1-43(2,3)58-40(53)31-16-12-15-27(38(31)56-8)19-30(46-59-35-22-29-21-34(44(29,4)5)45(35,6)60-46)23-33(51)37(49-39(52)28-17-18-47-36(20-28)55-7)32-25-61-41(48-32)50-42(54)57-24-26-13-10-9-11-14-26/h9-18,20,25,29-30,34-35,37H,19,21-24H2,1-8H3,(H,49,52)(H,48,50,54)/t29-,30+,34-,35?,37?,45-/m0/s1.
What are the key properties of tert-butyl 2-methoxy-3-[(2R)-5-[(2-methoxypyridine-4-carbonyl)amino]-4-oxo-5-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]benzoate?
tert-butyl 2-methoxy-3-[(2R)-5-[(2-methoxypyridine-4-carbonyl)amino]-4-oxo-5-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]benzoate has a molecular weight of 852.82 g/mol, XLogP of 8.03, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methoxy-3-[(2R)-5-[(2-methoxypyridine-4-carbonyl)amino]-4-oxo-5-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]benzoate is sourced from PubChem (CID 158596723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).