tert-butyl 3-[1-[[(2R)-2-[N-[(2R,4R)-1-cyano-4-methoxypyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetyl]amino]iodanuidylethyl]pyrrolidine-1-carboxylate

C31H39F5IN6O5S- — CID 156892723

IUPACtert-butyl 3-[1-[[(2R)-2-[N-[(2R,4R)-1-cyano-4-methoxypyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetyl]amino]iodanuidylethyl]pyrrolidine-1-carboxylate
SMILESCO[C@@H]1C[C@H](C(=O)N(c2ccc(S(F)(F)(F)(F)F)cc2)[C@@H](C(=O)N[I-]C(C)C2CCN(C(=O)OC(C)(C)C)C2)c2cccnc2)N(C#N)C1
InChIInChI=1S/C31H39F5IN6O5S/c1-20(22-12-14-41(17-22)30(46)48-31(2,3)4)37-40-28(44)27(21-7-6-13-39-16-21)43(29(45)26-15-24(47-5)18-42(26)19-38)23-8-10-25(11-9-23)49(32,33,34,35)36/h6-11,13,16,20,22,24,26-27H,12,14-15,17-18H2,1-5H3,(H,40,44)/q-1/t20?,22?,24-,26-,27-/m1/s1
InChIKeyUNFYYISAZIGABE-IOSZVGJVSA-N
MW829.65 g/mol
LogP3.15
Rot. Bonds10

About tert-butyl 3-[1-[[(2R)-2-[N-[(2R,4R)-1-cyano-4-methoxypyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetyl]amino]iodanuidylethyl]pyrrolidine-1-carboxylate

tert-butyl 3-[1-[[(2R)-2-[N-[(2R,4R)-1-cyano-4-methoxypyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetyl]amino]iodanuidylethyl]pyrrolidine-1-carboxylate (PubChem CID 156892723) has the molecular formula C31H39F5IN6O5S- and a molecular weight of 829.65 g/mol. Its IUPAC name is tert-butyl 3-[1-[[(2R)-2-[N-[(2R,4R)-1-cyano-4-methoxypyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetyl]amino]iodanuidylethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-[[(2R)-2-[N-[(2R,4R)-1-cyano-4-methoxypyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetyl]amino]iodanuidylethyl]pyrrolidine-1-carboxylate
PubChem CID156892723
Molecular FormulaC31H39F5IN6O5S-
Molecular Weight829.65 g/mol
Exact Mass829.17
IUPAC Nametert-butyl 3-[1-[[(2R)-2-[N-[(2R,4R)-1-cyano-4-methoxypyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetyl]amino]iodanuidylethyl]pyrrolidine-1-carboxylate
SMILESCO[C@@H]1C[C@H](C(=O)N(c2ccc(S(F)(F)(F)(F)F)cc2)[C@@H](C(=O)N[I-]C(C)C2CCN(C(=O)OC(C)(C)C)C2)c2cccnc2)N(C#N)C1
InChIInChI=1S/C31H39F5IN6O5S/c1-20(22-12-14-41(17-22)30(46)48-31(2,3)4)37-40-28(44)27(21-7-6-13-39-16-21)43(29(45)26-15-24(47-5)18-42(26)19-38)23-8-10-25(11-9-23)49(32,33,34,35)36/h6-11,13,16,20,22,24,26-27H,12,14-15,17-18H2,1-5H3,(H,40,44)/q-1/t20?,22?,24-,26-,27-/m1/s1
InChIKeyUNFYYISAZIGABE-IOSZVGJVSA-N
XLogP3.15
TPSA128.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500829.65
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-[[(2R)-2-[N-[(2R,4R)-1-cyano-4-methoxypyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetyl]amino]iodanuidylethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-[[(2R)-2-[N-[(2R,4R)-1-cyano-4-methoxypyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetyl]amino]iodanuidylethyl]pyrrolidine-1-carboxylate (CID 156892723) is tert-butyl 3-[1-[[(2R)-2-[N-[(2R,4R)-1-cyano-4-methoxypyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetyl]amino]iodanuidylethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-[[(2R)-2-[N-[(2R,4R)-1-cyano-4-methoxypyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetyl]amino]iodanuidylethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-[[(2R)-2-[N-[(2R,4R)-1-cyano-4-methoxypyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetyl]amino]iodanuidylethyl]pyrrolidine-1-carboxylate is CO[C@@H]1C[C@H](C(=O)N(c2ccc(S(F)(F)(F)(F)F)cc2)[C@@H](C(=O)N[I-]C(C)C2CCN(C(=O)OC(C)(C)C)C2)c2cccnc2)N(C#N)C1.
What is the InChIKey of tert-butyl 3-[1-[[(2R)-2-[N-[(2R,4R)-1-cyano-4-methoxypyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetyl]amino]iodanuidylethyl]pyrrolidine-1-carboxylate?
The InChIKey is UNFYYISAZIGABE-IOSZVGJVSA-N. The full InChI is InChI=1S/C31H39F5IN6O5S/c1-20(22-12-14-41(17-22)30(46)48-31(2,3)4)37-40-28(44)27(21-7-6-13-39-16-21)43(29(45)26-15-24(47-5)18-42(26)19-38)23-8-10-25(11-9-23)49(32,33,34,35)36/h6-11,13,16,20,22,24,26-27H,12,14-15,17-18H2,1-5H3,(H,40,44)/q-1/t20?,22?,24-,26-,27-/m1/s1.
What are the key properties of tert-butyl 3-[1-[[(2R)-2-[N-[(2R,4R)-1-cyano-4-methoxypyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetyl]amino]iodanuidylethyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[1-[[(2R)-2-[N-[(2R,4R)-1-cyano-4-methoxypyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetyl]amino]iodanuidylethyl]pyrrolidine-1-carboxylate has a molecular weight of 829.65 g/mol, XLogP of 3.15, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-[[(2R)-2-[N-[(2R,4R)-1-cyano-4-methoxypyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetyl]amino]iodanuidylethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 156892723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).