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

C45H71BN2O13 — CID 157117285

IUPACtert-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
SMILESC.CC1[C@@H]2C[C@H]3OB(CCc4ccc(OC5CN(C(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C5)c(C(=O)OC(C)(C)C)c4OC(=O)OC(C)(C)C)O[C@@]3(C)[C@H]1C2
InChIInChI=1S/C44H67BN2O13.CH4/c1-25-27-21-29(25)44(14)32(22-27)59-45(60-44)20-19-26-15-17-31(34(37(50)56-41(5,6)7)35(26)54-39(52)58-43(11,12)13)53-28-23-47(24-28)33(48)18-16-30(36(49)55-40(2,3)4)46-38(51)57-42(8,9)10;/h15,17,25,27-30,32H,16,18-24H2,1-14H3,(H,46,51);1H4/t25?,27-,29-,30-,32+,44-;/m0./s1
InChIKeyAHOBUORODIAYFU-GVOZRVOYSA-N
MW858.88 g/mol
LogP8.08
Rot. Bonds12

About 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

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 (PubChem CID 157117285) has the molecular formula C45H71BN2O13 and a molecular weight of 858.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID157117285
Molecular FormulaC45H71BN2O13
Molecular Weight858.88 g/mol
Exact Mass858.50
IUPAC Nametert-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
SMILESC.CC1[C@@H]2C[C@H]3OB(CCc4ccc(OC5CN(C(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C5)c(C(=O)OC(C)(C)C)c4OC(=O)OC(C)(C)C)O[C@@]3(C)[C@H]1C2
InChIInChI=1S/C44H67BN2O13.CH4/c1-25-27-21-29(25)44(14)32(22-27)59-45(60-44)20-19-26-15-17-31(34(37(50)56-41(5,6)7)35(26)54-39(52)58-43(11,12)13)53-28-23-47(24-28)33(48)18-16-30(36(49)55-40(2,3)4)46-38(51)57-42(8,9)10;/h15,17,25,27-30,32H,16,18-24H2,1-14H3,(H,46,51);1H4/t25?,27-,29-,30-,32+,44-;/m0./s1
InChIKeyAHOBUORODIAYFU-GVOZRVOYSA-N
XLogP8.08
TPSA174.46 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500858.88
LogP ≤ 58.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 6-[1-[6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoyl]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 161114155
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-[(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-[2-[1-(2-amino-2-oxoethyl)imidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]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 156631684
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 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-(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 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-[3-methoxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]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]cyclopropyl]benzoate
CID 175293614
methyl 6-(methoxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[2-(2,2,6,9,10-pentamethyl-3,5-dioxa-4-borabicyclo[7.2.0]undecan-4-yl)ethyl]benzoate
CID 144990859
7-[1-[(2R)-2-amino-2-(1H-imidazol-5-yl)acetyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;tert-butyl N-[(1R)-2-[3-[2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-3-methyl-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]azetidin-1-yl]-1-(1H-imidazol-5-yl)-2-oxoethyl]carbamate
CID 157087682
benzyl (2S)-5-[(3S,4R)-3,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 59367082

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CC1[C@@H]2C[C@H]3OB(CCc4ccc(OC5CN(C(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C5)c(C(=O)OC(C)(C)C)c4OC(=O)OC(C)(C)C)O[C@@]3(C)[C@H]1C2.
What is the InChIKey of 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?
The InChIKey is AHOBUORODIAYFU-GVOZRVOYSA-N. The full InChI is InChI=1S/C44H67BN2O13.CH4/c1-25-27-21-29(25)44(14)32(22-27)59-45(60-44)20-19-26-15-17-31(34(37(50)56-41(5,6)7)35(26)54-39(52)58-43(11,12)13)53-28-23-47(24-28)33(48)18-16-30(36(49)55-40(2,3)4)46-38(51)57-42(8,9)10;/h15,17,25,27-30,32H,16,18-24H2,1-14H3,(H,46,51);1H4/t25?,27-,29-,30-,32+,44-;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 858.88 g/mol, XLogP of 8.08, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157117285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).