tert-butyl (2S,4S)-4-azido-2-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]phenoxy]azetidine-1-carbonyl]pyrrolidine-1-carboxylate

C41H60BN5O11 — CID 156631603

IUPACtert-butyl (2S,4S)-4-azido-2-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]phenoxy]azetidine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)Oc1c(CCB2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)ccc(OC2CN(C(=O)[C@@H]3C[C@H](N=[N+]=[N-])CN3C(=O)OC(C)(C)C)C2)c1C(=O)OC(C)(C)C
InChIInChI=1S/C41H60BN5O11/c1-37(2,3)54-34(49)31-28(52-26-21-46(22-26)33(48)27-19-25(44-45-43)20-47(27)35(50)55-38(4,5)6)14-13-23(32(31)53-36(51)56-39(7,8)9)15-16-42-57-30-18-24-17-29(40(24,10)11)41(30,12)58-42/h13-14,24-27,29-30H,15-22H2,1-12H3/t24-,25-,27-,29-,30+,41-/m0/s1
InChIKeyISLLCQVFNURRMC-YMMXQSFUSA-N
MW809.77 g/mol
LogP7.50
Rot. Bonds9

About tert-butyl (2S,4S)-4-azido-2-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]phenoxy]azetidine-1-carbonyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-4-azido-2-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]phenoxy]azetidine-1-carbonyl]pyrrolidine-1-carboxylate (PubChem CID 156631603) has the molecular formula C41H60BN5O11 and a molecular weight of 809.77 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-azido-2-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]phenoxy]azetidine-1-carbonyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-azido-2-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]phenoxy]azetidine-1-carbonyl]pyrrolidine-1-carboxylate
PubChem CID156631603
Molecular FormulaC41H60BN5O11
Molecular Weight809.77 g/mol
Exact Mass809.44
IUPAC Nametert-butyl (2S,4S)-4-azido-2-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]phenoxy]azetidine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)Oc1c(CCB2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)ccc(OC2CN(C(=O)[C@@H]3C[C@H](N=[N+]=[N-])CN3C(=O)OC(C)(C)C)C2)c1C(=O)OC(C)(C)C
InChIInChI=1S/C41H60BN5O11/c1-37(2,3)54-34(49)31-28(52-26-21-46(22-26)33(48)27-19-25(44-45-43)20-47(27)35(50)55-38(4,5)6)14-13-23(32(31)53-36(51)56-39(7,8)9)15-16-42-57-30-18-24-17-29(40(24,10)11)41(30,12)58-42/h13-14,24-27,29-30H,15-22H2,1-12H3/t24-,25-,27-,29-,30+,41-/m0/s1
InChIKeyISLLCQVFNURRMC-YMMXQSFUSA-N
XLogP7.50
TPSA188.13 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500809.77
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl (2S,4S)-4-azido-2-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]phenoxy]azetidine-1-carbonyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S,4S)-4-amino-2-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]phenoxy]azetidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 156683681
tert-butyl 6-[1-[(2S)-3-hydroxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]azetidin-3-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[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 156683639
tert-butyl 6-[1-(4H-imidazole-5-carbonyl)azetidin-3-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[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 157352180
tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-[1-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]triazol-1-yl]acetyl]azetidin-3-yl]oxy-3-[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 156631594
tert-butyl 6-[1-[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]azetidin-3-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[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 156631582
tert-butyl 6-[1-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-phenylmethoxyhexanoyl]azetidin-3-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[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 168845608
tert-butyl 6-[1-(1H-imidazole-2-carbonyl)azetidin-3-yl]oxy-2-methyl-3-[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 162098567
tert-butyl 4-[1-[(3S)-3-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]phenoxy]pyrrolidin-1-yl]-1-oxopropan-2-yl]imidazole-1-carboxylate
CID 161230305
tert-butyl 6-[1-[(2E)-2-methoxyimino-2-[2-(tritylamino)-2,3-dihydro-1,3-thiazol-4-yl]acetyl]azetidin-3-yl]oxy-2-methyl-3-[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 172946692
tert-butyl 3-[2-[(1S,2S,6R,8S)-2,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-[1-[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]azetidin-3-yl]oxybenzoate;methane
CID 157117285
tert-butyl 6-[1-[(1S,3R)-3-azidocyclopentanecarbonyl]azetidin-3-yl]oxy-3-[2-[(1S,2S,6R,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methylbenzoate
CID 160880065
tert-butyl 2,3-difluoro-6-methoxy-5-[[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]benzoate
CID 153367847

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-azido-2-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]phenoxy]azetidine-1-carbonyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-azido-2-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]phenoxy]azetidine-1-carbonyl]pyrrolidine-1-carboxylate (CID 156631603) is tert-butyl (2S,4S)-4-azido-2-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]phenoxy]azetidine-1-carbonyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-azido-2-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]phenoxy]azetidine-1-carbonyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-azido-2-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]phenoxy]azetidine-1-carbonyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)Oc1c(CCB2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)ccc(OC2CN(C(=O)[C@@H]3C[C@H](N=[N+]=[N-])CN3C(=O)OC(C)(C)C)C2)c1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4S)-4-azido-2-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]phenoxy]azetidine-1-carbonyl]pyrrolidine-1-carboxylate?
The InChIKey is ISLLCQVFNURRMC-YMMXQSFUSA-N. The full InChI is InChI=1S/C41H60BN5O11/c1-37(2,3)54-34(49)31-28(52-26-21-46(22-26)33(48)27-19-25(44-45-43)20-47(27)35(50)55-38(4,5)6)14-13-23(32(31)53-36(51)56-39(7,8)9)15-16-42-57-30-18-24-17-29(40(24,10)11)41(30,12)58-42/h13-14,24-27,29-30H,15-22H2,1-12H3/t24-,25-,27-,29-,30+,41-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-azido-2-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]phenoxy]azetidine-1-carbonyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-4-azido-2-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]phenoxy]azetidine-1-carbonyl]pyrrolidine-1-carboxylate has a molecular weight of 809.77 g/mol, XLogP of 7.50, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-azido-2-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]phenoxy]azetidine-1-carbonyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 156631603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).