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

C36H54ClN5O6 — CID 25208888

IUPACtert-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
SMILESCc1cc(C[C@H]2CN(C(=O)OC(C)(C)C)C[C@H]2N(C)CCN(Cc2ccc(Cl)cc2)C(=O)OC(C)(C)C)nc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C36H54ClN5O6/c1-24-18-28(38-30(19-24)39-31(43)46-34(2,3)4)20-26-22-42(33(45)48-36(8,9)10)23-29(26)40(11)16-17-41(32(44)47-35(5,6)7)21-25-12-14-27(37)15-13-25/h12-15,18-19,26,29H,16-17,20-23H2,1-11H3,(H,38,39,43)/t26-,29+/m0/s1
InChIKeyTXTSSOKQPMVKHY-LITSAYRRSA-N
MW688.31 g/mol
LogP7.54
Rot. Bonds9

About 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

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 (PubChem CID 25208888) has the molecular formula C36H54ClN5O6 and a molecular weight of 688.31 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID25208888
Molecular FormulaC36H54ClN5O6
Molecular Weight688.31 g/mol
Exact Mass687.38
IUPAC Nametert-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
SMILESCc1cc(C[C@H]2CN(C(=O)OC(C)(C)C)C[C@H]2N(C)CCN(Cc2ccc(Cl)cc2)C(=O)OC(C)(C)C)nc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C36H54ClN5O6/c1-24-18-28(38-30(19-24)39-31(43)46-34(2,3)4)20-26-22-42(33(45)48-36(8,9)10)23-29(26)40(11)16-17-41(32(44)47-35(5,6)7)21-25-12-14-27(37)15-13-25/h12-15,18-19,26,29H,16-17,20-23H2,1-11H3,(H,38,39,43)/t26-,29+/m0/s1
InChIKeyTXTSSOKQPMVKHY-LITSAYRRSA-N
XLogP7.54
TPSA113.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.31
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C[C@H]2CN(C(=O)OC(C)(C)C)C[C@H]2N(C)CCN(Cc2ccc(Cl)cc2)C(=O)OC(C)(C)C)nc(NC(=O)OC(C)(C)C)c1.
What is the InChIKey of 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?
The InChIKey is TXTSSOKQPMVKHY-LITSAYRRSA-N. The full InChI is InChI=1S/C36H54ClN5O6/c1-24-18-28(38-30(19-24)39-31(43)46-34(2,3)4)20-26-22-42(33(45)48-36(8,9)10)23-29(26)40(11)16-17-41(32(44)47-35(5,6)7)21-25-12-14-27(37)15-13-25/h12-15,18-19,26,29H,16-17,20-23H2,1-11H3,(H,38,39,43)/t26-,29+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 688.31 g/mol, XLogP of 7.54, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 25208888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).