tert-butyl (2S)-2-[4-[5-[3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

C35H42N6O6 — CID 58384749

IUPACtert-butyl (2S)-2-[4-[5-[3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1cccc(-c2cnc(-c3cccc4[nH]c([C@@H]5CCCN5C(=O)OC(C)(C)C)nc34)o2)c1
InChIInChI=1S/C35H42N6O6/c1-34(2,3)46-32(43)40-17-9-15-25(40)29-38-24-14-8-13-23(28(24)39-29)31-36-20-27(45-31)21-11-7-12-22(19-21)37-30(42)26-16-10-18-41(26)33(44)47-35(4,5)6/h7-8,11-14,19-20,25-26H,9-10,15-18H2,1-6H3,(H,37,42)(H,38,39)/t25-,26-/m0/s1
InChIKeyJMUINKSKERBASF-UIOOFZCWSA-N
MW642.76 g/mol
LogP7.29
Rot. Bonds5

About tert-butyl (2S)-2-[4-[5-[3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[4-[5-[3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 58384749) has the molecular formula C35H42N6O6 and a molecular weight of 642.76 g/mol. Its IUPAC name is tert-butyl (2S)-2-[4-[5-[3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[4-[5-[3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID58384749
Molecular FormulaC35H42N6O6
Molecular Weight642.76 g/mol
Exact Mass642.32
IUPAC Nametert-butyl (2S)-2-[4-[5-[3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1cccc(-c2cnc(-c3cccc4[nH]c([C@@H]5CCCN5C(=O)OC(C)(C)C)nc34)o2)c1
InChIInChI=1S/C35H42N6O6/c1-34(2,3)46-32(43)40-17-9-15-25(40)29-38-24-14-8-13-23(28(24)39-29)31-36-20-27(45-31)21-11-7-12-22(19-21)37-30(42)26-16-10-18-41(26)33(44)47-35(4,5)6/h7-8,11-14,19-20,25-26H,9-10,15-18H2,1-6H3,(H,37,42)(H,38,39)/t25-,26-/m0/s1
InChIKeyJMUINKSKERBASF-UIOOFZCWSA-N
XLogP7.29
TPSA142.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.76
LogP ≤ 57.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl (2S)-2-[4-[5-[3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[4-[5-[3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[4-[5-[3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (CID 58384749) is tert-butyl (2S)-2-[4-[5-[3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[4-[5-[3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[4-[5-[3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1cccc(-c2cnc(-c3cccc4[nH]c([C@@H]5CCCN5C(=O)OC(C)(C)C)nc34)o2)c1.
What is the InChIKey of tert-butyl (2S)-2-[4-[5-[3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is JMUINKSKERBASF-UIOOFZCWSA-N. The full InChI is InChI=1S/C35H42N6O6/c1-34(2,3)46-32(43)40-17-9-15-25(40)29-38-24-14-8-13-23(28(24)39-29)31-36-20-27(45-31)21-11-7-12-22(19-21)37-30(42)26-16-10-18-41(26)33(44)47-35(4,5)6/h7-8,11-14,19-20,25-26H,9-10,15-18H2,1-6H3,(H,37,42)(H,38,39)/t25-,26-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[4-[5-[3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[4-[5-[3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 642.76 g/mol, XLogP of 7.29, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[4-[5-[3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58384749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).