tert-butyl (2S)-2-[3-[4-[2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate

C36H42N6O4 — CID 59481384

IUPACtert-butyl (2S)-2-[3-[4-[2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1cc(-c2ccc(C#Cc3ccc4nc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]c4c3)cc2)n[nH]1
InChIInChI=1S/C36H42N6O4/c1-35(2,3)45-33(43)41-19-7-9-30(41)29-22-27(39-40-29)25-16-13-23(14-17-25)11-12-24-15-18-26-28(21-24)38-32(37-26)31-10-8-20-42(31)34(44)46-36(4,5)6/h13-18,21-22,30-31H,7-10,19-20H2,1-6H3,(H,37,38)(H,39,40)/t30-,31-/m0/s1
InChIKeyGHVMFLTZSWAFAK-CONSDPRKSA-N
MW622.77 g/mol
LogP7.50
Rot. Bonds3

About tert-butyl (2S)-2-[3-[4-[2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[3-[4-[2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate (PubChem CID 59481384) has the molecular formula C36H42N6O4 and a molecular weight of 622.77 g/mol. Its IUPAC name is tert-butyl (2S)-2-[3-[4-[2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[3-[4-[2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate
PubChem CID59481384
Molecular FormulaC36H42N6O4
Molecular Weight622.77 g/mol
Exact Mass622.33
IUPAC Nametert-butyl (2S)-2-[3-[4-[2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1cc(-c2ccc(C#Cc3ccc4nc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]c4c3)cc2)n[nH]1
InChIInChI=1S/C36H42N6O4/c1-35(2,3)45-33(43)41-19-7-9-30(41)29-22-27(39-40-29)25-16-13-23(14-17-25)11-12-24-15-18-26-28(21-24)38-32(37-26)31-10-8-20-42(31)34(44)46-36(4,5)6/h13-18,21-22,30-31H,7-10,19-20H2,1-6H3,(H,37,38)(H,39,40)/t30-,31-/m0/s1
InChIKeyGHVMFLTZSWAFAK-CONSDPRKSA-N
XLogP7.50
TPSA116.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.77
LogP ≤ 57.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[3-[4-[2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[3-[4-[2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate (CID 59481384) is tert-butyl (2S)-2-[3-[4-[2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[3-[4-[2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[3-[4-[2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1cc(-c2ccc(C#Cc3ccc4nc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]c4c3)cc2)n[nH]1.
What is the InChIKey of tert-butyl (2S)-2-[3-[4-[2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate?
The InChIKey is GHVMFLTZSWAFAK-CONSDPRKSA-N. The full InChI is InChI=1S/C36H42N6O4/c1-35(2,3)45-33(43)41-19-7-9-30(41)29-22-27(39-40-29)25-16-13-23(14-17-25)11-12-24-15-18-26-28(21-24)38-32(37-26)31-10-8-20-42(31)34(44)46-36(4,5)6/h13-18,21-22,30-31H,7-10,19-20H2,1-6H3,(H,37,38)(H,39,40)/t30-,31-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[3-[4-[2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[3-[4-[2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate has a molecular weight of 622.77 g/mol, XLogP of 7.50, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[3-[4-[2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59481384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).