tert-butyl (2S)-2-[2-[2-[4-[2-oxo-2-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethyl]phenyl]-3H-benzimidazol-5-yl]acetyl]pyrrolidine-1-carboxylate;methane;2-[4-[6-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]-1H-benzimidazol-2-yl]phenyl]-1-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethanone

C68H74N10O8 — CID 159607428

IUPACtert-butyl (2S)-2-[2-[2-[4-[2-oxo-2-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethyl]phenyl]-3H-benzimidazol-5-yl]acetyl]pyrrolidine-1-carboxylate;methane;2-[4-[6-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]-1H-benzimidazol-2-yl]phenyl]-1-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethanone
SMILESC.CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Cc1ccc2nc(-c3ccc(CC(=O)[C@@H]4CCCN4C(=O)c4cccnc4)cc3)[nH]c2c1.O=C(Cc1ccc2nc(-c3ccc(CC(=O)[C@@H]4CCCN4C(=O)c4cccnc4)cc3)[nH]c2c1)[C@@H]1CCCN1
InChIInChI=1S/C36H39N5O5.C31H31N5O3.CH4/c1-36(2,3)46-35(45)41-18-6-9-30(41)32(43)21-24-12-15-27-28(19-24)39-33(38-27)25-13-10-23(11-14-25)20-31(42)29-8-5-17-40(29)34(44)26-7-4-16-37-22-26;37-28(25-5-2-14-33-25)18-21-9-12-24-26(16-21)35-30(34-24)22-10-7-20(8-11-22)17-29(38)27-6-3-15-36(27)31(39)23-4-1-13-32-19-23;/h4,7,10-16,19,22,29-30H,5-6,8-9,17-18,20-21H2,1-3H3,(H,38,39);1,4,7-13,16,19,25,27,33H,2-3,5-6,14-15,17-18H2,(H,34,35);1H4/t29-,30-;25-,27-;/m00./s1
InChIKeyMMGJBQOMWJJZFM-QPJMJPHUSA-N
MW1159.40 g/mol
LogP10.09
Rot. Bonds16

About tert-butyl (2S)-2-[2-[2-[4-[2-oxo-2-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethyl]phenyl]-3H-benzimidazol-5-yl]acetyl]pyrrolidine-1-carboxylate;methane;2-[4-[6-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]-1H-benzimidazol-2-yl]phenyl]-1-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethanone

tert-butyl (2S)-2-[2-[2-[4-[2-oxo-2-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethyl]phenyl]-3H-benzimidazol-5-yl]acetyl]pyrrolidine-1-carboxylate;methane;2-[4-[6-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]-1H-benzimidazol-2-yl]phenyl]-1-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethanone (PubChem CID 159607428) has the molecular formula C68H74N10O8 and a molecular weight of 1159.40 g/mol. Its IUPAC name is tert-butyl (2S)-2-[2-[2-[4-[2-oxo-2-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethyl]phenyl]-3H-benzimidazol-5-yl]acetyl]pyrrolidine-1-carboxylate;methane;2-[4-[6-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]-1H-benzimidazol-2-yl]phenyl]-1-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethanone.

Molecular Properties

Compound Nametert-butyl (2S)-2-[2-[2-[4-[2-oxo-2-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethyl]phenyl]-3H-benzimidazol-5-yl]acetyl]pyrrolidine-1-carboxylate;methane;2-[4-[6-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]-1H-benzimidazol-2-yl]phenyl]-1-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethanone
PubChem CID159607428
Molecular FormulaC68H74N10O8
Molecular Weight1159.40 g/mol
Exact Mass1158.57
IUPAC Nametert-butyl (2S)-2-[2-[2-[4-[2-oxo-2-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethyl]phenyl]-3H-benzimidazol-5-yl]acetyl]pyrrolidine-1-carboxylate;methane;2-[4-[6-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]-1H-benzimidazol-2-yl]phenyl]-1-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethanone
SMILESC.CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Cc1ccc2nc(-c3ccc(CC(=O)[C@@H]4CCCN4C(=O)c4cccnc4)cc3)[nH]c2c1.O=C(Cc1ccc2nc(-c3ccc(CC(=O)[C@@H]4CCCN4C(=O)c4cccnc4)cc3)[nH]c2c1)[C@@H]1CCCN1
InChIInChI=1S/C36H39N5O5.C31H31N5O3.CH4/c1-36(2,3)46-35(45)41-18-6-9-30(41)32(43)21-24-12-15-27-28(19-24)39-33(38-27)25-13-10-23(11-14-25)20-31(42)29-8-5-17-40(29)34(44)26-7-4-16-37-22-26;37-28(25-5-2-14-33-25)18-21-9-12-24-26(16-21)35-30(34-24)22-10-7-20(8-11-22)17-29(38)27-6-3-15-36(27)31(39)23-4-1-13-32-19-23;/h4,7,10-16,19,22,29-30H,5-6,8-9,17-18,20-21H2,1-3H3,(H,38,39);1,4,7-13,16,19,25,27,33H,2-3,5-6,14-15,17-18H2,(H,34,35);1H4/t29-,30-;25-,27-;/m00./s1
InChIKeyMMGJBQOMWJJZFM-QPJMJPHUSA-N
XLogP10.09
TPSA233.61 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001159.40
LogP ≤ 510.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze tert-butyl (2S)-2-[2-[2-[4-[2-oxo-2-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethyl]phenyl]-3H-benzimidazol-5-yl]acetyl]pyrrolidine-1-carboxylate;methane;2-[4-[6-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]-1H-benzimidazol-2-yl]phenyl]-1-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[2-[2-[4-[2-oxo-2-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethyl]phenyl]-3H-benzimidazol-5-yl]acetyl]pyrrolidine-1-carboxylate;methane;2-[4-[6-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]-1H-benzimidazol-2-yl]phenyl]-1-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethanone?
The IUPAC name of tert-butyl (2S)-2-[2-[2-[4-[2-oxo-2-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethyl]phenyl]-3H-benzimidazol-5-yl]acetyl]pyrrolidine-1-carboxylate;methane;2-[4-[6-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]-1H-benzimidazol-2-yl]phenyl]-1-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethanone (CID 159607428) is tert-butyl (2S)-2-[2-[2-[4-[2-oxo-2-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethyl]phenyl]-3H-benzimidazol-5-yl]acetyl]pyrrolidine-1-carboxylate;methane;2-[4-[6-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]-1H-benzimidazol-2-yl]phenyl]-1-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethanone.
What is the SMILES notation for tert-butyl (2S)-2-[2-[2-[4-[2-oxo-2-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethyl]phenyl]-3H-benzimidazol-5-yl]acetyl]pyrrolidine-1-carboxylate;methane;2-[4-[6-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]-1H-benzimidazol-2-yl]phenyl]-1-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethanone?
The canonical SMILES for tert-butyl (2S)-2-[2-[2-[4-[2-oxo-2-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethyl]phenyl]-3H-benzimidazol-5-yl]acetyl]pyrrolidine-1-carboxylate;methane;2-[4-[6-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]-1H-benzimidazol-2-yl]phenyl]-1-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethanone is C.CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Cc1ccc2nc(-c3ccc(CC(=O)[C@@H]4CCCN4C(=O)c4cccnc4)cc3)[nH]c2c1.O=C(Cc1ccc2nc(-c3ccc(CC(=O)[C@@H]4CCCN4C(=O)c4cccnc4)cc3)[nH]c2c1)[C@@H]1CCCN1.
What is the InChIKey of tert-butyl (2S)-2-[2-[2-[4-[2-oxo-2-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethyl]phenyl]-3H-benzimidazol-5-yl]acetyl]pyrrolidine-1-carboxylate;methane;2-[4-[6-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]-1H-benzimidazol-2-yl]phenyl]-1-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethanone?
The InChIKey is MMGJBQOMWJJZFM-QPJMJPHUSA-N. The full InChI is InChI=1S/C36H39N5O5.C31H31N5O3.CH4/c1-36(2,3)46-35(45)41-18-6-9-30(41)32(43)21-24-12-15-27-28(19-24)39-33(38-27)25-13-10-23(11-14-25)20-31(42)29-8-5-17-40(29)34(44)26-7-4-16-37-22-26;37-28(25-5-2-14-33-25)18-21-9-12-24-26(16-21)35-30(34-24)22-10-7-20(8-11-22)17-29(38)27-6-3-15-36(27)31(39)23-4-1-13-32-19-23;/h4,7,10-16,19,22,29-30H,5-6,8-9,17-18,20-21H2,1-3H3,(H,38,39);1,4,7-13,16,19,25,27,33H,2-3,5-6,14-15,17-18H2,(H,34,35);1H4/t29-,30-;25-,27-;/m00./s1.
What are the key properties of tert-butyl (2S)-2-[2-[2-[4-[2-oxo-2-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethyl]phenyl]-3H-benzimidazol-5-yl]acetyl]pyrrolidine-1-carboxylate;methane;2-[4-[6-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]-1H-benzimidazol-2-yl]phenyl]-1-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethanone?
tert-butyl (2S)-2-[2-[2-[4-[2-oxo-2-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethyl]phenyl]-3H-benzimidazol-5-yl]acetyl]pyrrolidine-1-carboxylate;methane;2-[4-[6-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]-1H-benzimidazol-2-yl]phenyl]-1-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethanone has a molecular weight of 1159.40 g/mol, XLogP of 10.09, 16 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[2-[2-[4-[2-oxo-2-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethyl]phenyl]-3H-benzimidazol-5-yl]acetyl]pyrrolidine-1-carboxylate;methane;2-[4-[6-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]-1H-benzimidazol-2-yl]phenyl]-1-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethanone is sourced from PubChem (CID 159607428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).