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

C41H62BN3O11 — CID 156683681

IUPACtert-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
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)CN3C(=O)OC(C)(C)C)C2)c1C(=O)OC(C)(C)C
InChIInChI=1S/C41H62BN3O11/c1-37(2,3)52-34(47)31-28(50-26-21-44(22-26)33(46)27-19-25(43)20-45(27)35(48)53-38(4,5)6)14-13-23(32(31)51-36(49)54-39(7,8)9)15-16-42-55-30-18-24-17-29(40(24,10)11)41(30,12)56-42/h13-14,24-27,29-30H,15-22,43H2,1-12H3/t24-,25-,27-,29-,30+,41-/m0/s1
InChIKeyQVWOBJOGMUNUPV-YMMXQSFUSA-N
MW783.77 g/mol
LogP6.15
Rot. Bonds8

About 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

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 (PubChem CID 156683681) has the molecular formula C41H62BN3O11 and a molecular weight of 783.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID156683681
Molecular FormulaC41H62BN3O11
Molecular Weight783.77 g/mol
Exact Mass783.45
IUPAC Nametert-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
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)CN3C(=O)OC(C)(C)C)C2)c1C(=O)OC(C)(C)C
InChIInChI=1S/C41H62BN3O11/c1-37(2,3)52-34(47)31-28(50-26-21-44(22-26)33(46)27-19-25(43)20-45(27)35(48)53-38(4,5)6)14-13-23(32(31)51-36(49)54-39(7,8)9)15-16-42-55-30-18-24-17-29(40(24,10)11)41(30,12)56-42/h13-14,24-27,29-30H,15-22,43H2,1-12H3/t24-,25-,27-,29-,30+,41-/m0/s1
InChIKeyQVWOBJOGMUNUPV-YMMXQSFUSA-N
XLogP6.15
TPSA165.39 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500783.77
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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 (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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)CN3C(=O)OC(C)(C)C)C2)c1C(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is QVWOBJOGMUNUPV-YMMXQSFUSA-N. The full InChI is InChI=1S/C41H62BN3O11/c1-37(2,3)52-34(47)31-28(50-26-21-44(22-26)33(46)27-19-25(43)20-45(27)35(48)53-38(4,5)6)14-13-23(32(31)51-36(49)54-39(7,8)9)15-16-42-55-30-18-24-17-29(40(24,10)11)41(30,12)56-42/h13-14,24-27,29-30H,15-22,43H2,1-12H3/t24-,25-,27-,29-,30+,41-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 783.77 g/mol, XLogP of 6.15, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156683681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).