tert-butyl (3R,4R)-3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxypyrrolidine-1-carboxylate

C38H51N3O8 — CID 59721745

IUPACtert-butyl (3R,4R)-3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxypyrrolidine-1-carboxylate
SMILESCc1cc(C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2OC(=O)[C@@]23CC[C@@](C)(C(=O)O2)C3(C)C)nc(N(Cc2ccccc2)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C38H51N3O8/c1-24-18-27(39-29(19-24)41(33(45)49-35(5,6)7)21-25-14-12-11-13-15-25)20-26-22-40(32(44)48-34(2,3)4)23-28(26)46-31(43)38-17-16-37(10,30(42)47-38)36(38,8)9/h11-15,18-19,26,28H,16-17,20-23H2,1-10H3/t26-,28+,37+,38-/m1/s1
InChIKeyZKJNVPIGMOLFSM-FTSSDNLFSA-N
MW677.84 g/mol
LogP6.77
Rot. Bonds7

About tert-butyl (3R,4R)-3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxypyrrolidine-1-carboxylate

tert-butyl (3R,4R)-3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxypyrrolidine-1-carboxylate (PubChem CID 59721745) has the molecular formula C38H51N3O8 and a molecular weight of 677.84 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxypyrrolidine-1-carboxylate
PubChem CID59721745
Molecular FormulaC38H51N3O8
Molecular Weight677.84 g/mol
Exact Mass677.37
IUPAC Nametert-butyl (3R,4R)-3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxypyrrolidine-1-carboxylate
SMILESCc1cc(C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2OC(=O)[C@@]23CC[C@@](C)(C(=O)O2)C3(C)C)nc(N(Cc2ccccc2)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C38H51N3O8/c1-24-18-27(39-29(19-24)41(33(45)49-35(5,6)7)21-25-14-12-11-13-15-25)20-26-22-40(32(44)48-34(2,3)4)23-28(26)46-31(43)38-17-16-37(10,30(42)47-38)36(38,8)9/h11-15,18-19,26,28H,16-17,20-23H2,1-10H3/t26-,28+,37+,38-/m1/s1
InChIKeyZKJNVPIGMOLFSM-FTSSDNLFSA-N
XLogP6.77
TPSA124.57 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.84
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl (3R,4R)-3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxypyrrolidine-1-carboxylate with MolForge

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Related Compounds

2-[(3R,4R)-4-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyacetic acid
CID 67337307
tert-butyl 3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-hydroxypyrrolidine-1-carboxylate
CID 59414886
tert-butyl 3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[2-[2-(3-fluorophenyl)ethylamino]ethoxy]pyrrolidine-1-carboxylate
CID 67337425
tert-butyl 3-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[2-[(1-chloro-2-phenylethyl)amino]ethoxy]pyrrolidine-1-carboxylate
CID 66624685
tert-butyl (3S,4R)-3-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-hydroxypyrrolidine-1-carboxylate
CID 123634386
tert-butyl (3R,4R)-3-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-prop-2-enoxypyrrolidine-1-carboxylate
CID 54577421
tert-butyl (3S,4S)-3-[(4-phenylmethoxybenzoyl)amino]-4-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxyazepane-1-carboxylate
CID 10651520
tert-butyl (3R,4R)-3-[(4,6-dimethyl-2-pyridinyl)methyl]-4-(5-phenylpentoxy)pyrrolidine-1-carboxylate
CID 70847628
[(1S,2S,3R,4S,5R,6S)-2-hydroxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 10876304
tert-butyl (3S,4S)-3-[2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-methylamino]-4-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]pyrrolidine-1-carboxylate
CID 25208888
tert-butyl 3,5-dibenzylpiperazine-1-carboxylate
CID 156757897
tert-butyl (3R,4R)-3-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]-4-(3-oxopropoxy)pyrrolidine-1-carboxylate
CID 89027318

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxypyrrolidine-1-carboxylate (CID 59721745) is tert-butyl (3R,4R)-3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxypyrrolidine-1-carboxylate is Cc1cc(C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2OC(=O)[C@@]23CC[C@@](C)(C(=O)O2)C3(C)C)nc(N(Cc2ccccc2)C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl (3R,4R)-3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxypyrrolidine-1-carboxylate?
The InChIKey is ZKJNVPIGMOLFSM-FTSSDNLFSA-N. The full InChI is InChI=1S/C38H51N3O8/c1-24-18-27(39-29(19-24)41(33(45)49-35(5,6)7)21-25-14-12-11-13-15-25)20-26-22-40(32(44)48-34(2,3)4)23-28(26)46-31(43)38-17-16-37(10,30(42)47-38)36(38,8)9/h11-15,18-19,26,28H,16-17,20-23H2,1-10H3/t26-,28+,37+,38-/m1/s1.
What are the key properties of tert-butyl (3R,4R)-3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxypyrrolidine-1-carboxylate?
tert-butyl (3R,4R)-3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxypyrrolidine-1-carboxylate has a molecular weight of 677.84 g/mol, XLogP of 6.77, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 59721745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).