tert-butyl (2S)-2-[[2-[4-[[(2S)-1-(pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-3H-benzimidazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate;(2S)-1-(pyridine-3-carbonyl)-N-[4-[6-[[(2S)-pyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]pyrrolidine-2-carboxamide

C63H66N14O8 — CID 159240181

IUPACtert-butyl (2S)-2-[[2-[4-[[(2S)-1-(pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-3H-benzimidazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate;(2S)-1-(pyridine-3-carbonyl)-N-[4-[6-[[(2S)-pyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1ccc2nc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)c4cccnc4)cc3)[nH]c2c1.O=C(Nc1ccc2nc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)c4cccnc4)cc3)[nH]c2c1)[C@@H]1CCCN1
InChIInChI=1S/C34H37N7O5.C29H29N7O3/c1-34(2,3)46-33(45)41-18-6-9-28(41)31(43)37-24-14-15-25-26(19-24)39-29(38-25)21-10-12-23(13-11-21)36-30(42)27-8-5-17-40(27)32(44)22-7-4-16-35-20-22;37-27(23-5-2-14-31-23)33-21-11-12-22-24(16-21)35-26(34-22)18-7-9-20(10-8-18)32-28(38)25-6-3-15-36(25)29(39)19-4-1-13-30-17-19/h4,7,10-16,19-20,27-28H,5-6,8-9,17-18H2,1-3H3,(H,36,42)(H,37,43)(H,38,39);1,4,7-13,16-17,23,25,31H,2-3,5-6,14-15H2,(H,32,38)(H,33,37)(H,34,35)/t27-,28-;23-,25-/m00/s1
InChIKeyKTZHWJZXNNLLAF-PJVXWQQVSA-N
MW1147.31 g/mol
LogP8.76
Rot. Bonds12

About tert-butyl (2S)-2-[[2-[4-[[(2S)-1-(pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-3H-benzimidazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate;(2S)-1-(pyridine-3-carbonyl)-N-[4-[6-[[(2S)-pyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]pyrrolidine-2-carboxamide

tert-butyl (2S)-2-[[2-[4-[[(2S)-1-(pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-3H-benzimidazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate;(2S)-1-(pyridine-3-carbonyl)-N-[4-[6-[[(2S)-pyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 159240181) has the molecular formula C63H66N14O8 and a molecular weight of 1147.31 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[2-[4-[[(2S)-1-(pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-3H-benzimidazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate;(2S)-1-(pyridine-3-carbonyl)-N-[4-[6-[[(2S)-pyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[2-[4-[[(2S)-1-(pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-3H-benzimidazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate;(2S)-1-(pyridine-3-carbonyl)-N-[4-[6-[[(2S)-pyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]pyrrolidine-2-carboxamide
PubChem CID159240181
Molecular FormulaC63H66N14O8
Molecular Weight1147.31 g/mol
Exact Mass1146.52
IUPAC Nametert-butyl (2S)-2-[[2-[4-[[(2S)-1-(pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-3H-benzimidazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate;(2S)-1-(pyridine-3-carbonyl)-N-[4-[6-[[(2S)-pyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1ccc2nc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)c4cccnc4)cc3)[nH]c2c1.O=C(Nc1ccc2nc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)c4cccnc4)cc3)[nH]c2c1)[C@@H]1CCCN1
InChIInChI=1S/C34H37N7O5.C29H29N7O3/c1-34(2,3)46-33(45)41-18-6-9-28(41)31(43)37-24-14-15-25-26(19-24)39-29(38-25)21-10-12-23(13-11-21)36-30(42)27-8-5-17-40(27)32(44)22-7-4-16-35-20-22;37-27(23-5-2-14-31-23)33-21-11-12-22-24(16-21)35-26(34-22)18-7-9-20(10-8-18)32-28(38)25-6-3-15-36(25)29(39)19-4-1-13-30-17-19/h4,7,10-16,19-20,27-28H,5-6,8-9,17-18H2,1-3H3,(H,36,42)(H,37,43)(H,38,39);1,4,7-13,16-17,23,25,31H,2-3,5-6,14-15H2,(H,32,38)(H,33,37)(H,34,35)/t27-,28-;23-,25-/m00/s1
InChIKeyKTZHWJZXNNLLAF-PJVXWQQVSA-N
XLogP8.76
TPSA281.73 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms85
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001147.31
LogP ≤ 58.76
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Analyze tert-butyl (2S)-2-[[2-[4-[[(2S)-1-(pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-3H-benzimidazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate;(2S)-1-(pyridine-3-carbonyl)-N-[4-[6-[[(2S)-pyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1H-benzimidazole-2-carboxamide;hydrochloride
CID 136179520
(2S)-1-(2-methylimidazo[1,2-a]pyridine-3-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(2-methylimidazo[1,2-a]pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 58768631
US11053243, Example 15
CID 117751661
N-[[5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]-N'-[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]pentanediamide
CID 56678656
US11053243, Example 14
CID 117751659
(2S)-1-(2-phenylacetyl)-N-[2-[5-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-2-pyridyl]-3H-benzimidazol-5-yl]pyrrolidine-2-carboxamide
CID 71588205
(2R)-1-(2-methylimidazo[1,2-a]pyridine-3-carbonyl)-N-[4-[(E)-2-[4-[[(2R)-1-(2-methylimidazo[1,2-a]pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]vinyl]phenyl]pyrrolidine-2-carboxamide
CID 71598101
methyl N-[(1R)-2-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(pyridine-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 46244035
methyl N-[1-[4-fluoro-2-[5-[5-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrimidine-2-carbonyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 49846954
methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-(4-pyridin-2-ylpiperidin-1-yl)phenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58031943
methyl N-[(2S)-1-[(2S)-2-[5-fluoro-6-[(2R,5S)-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[2-(4-phenylpiperidin-1-yl)pyrimidin-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58032040
methyl N-[(2S)-1-[(2S)-2-[5-fluoro-6-[(2R,5S)-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(2-piperidin-1-ylpyrimidin-5-yl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58032088

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[2-[4-[[(2S)-1-(pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-3H-benzimidazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate;(2S)-1-(pyridine-3-carbonyl)-N-[4-[6-[[(2S)-pyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of tert-butyl (2S)-2-[[2-[4-[[(2S)-1-(pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-3H-benzimidazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate;(2S)-1-(pyridine-3-carbonyl)-N-[4-[6-[[(2S)-pyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]pyrrolidine-2-carboxamide (CID 159240181) is tert-butyl (2S)-2-[[2-[4-[[(2S)-1-(pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-3H-benzimidazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate;(2S)-1-(pyridine-3-carbonyl)-N-[4-[6-[[(2S)-pyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for tert-butyl (2S)-2-[[2-[4-[[(2S)-1-(pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-3H-benzimidazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate;(2S)-1-(pyridine-3-carbonyl)-N-[4-[6-[[(2S)-pyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for tert-butyl (2S)-2-[[2-[4-[[(2S)-1-(pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-3H-benzimidazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate;(2S)-1-(pyridine-3-carbonyl)-N-[4-[6-[[(2S)-pyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]pyrrolidine-2-carboxamide is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1ccc2nc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)c4cccnc4)cc3)[nH]c2c1.O=C(Nc1ccc2nc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)c4cccnc4)cc3)[nH]c2c1)[C@@H]1CCCN1.
What is the InChIKey of tert-butyl (2S)-2-[[2-[4-[[(2S)-1-(pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-3H-benzimidazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate;(2S)-1-(pyridine-3-carbonyl)-N-[4-[6-[[(2S)-pyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]pyrrolidine-2-carboxamide?
The InChIKey is KTZHWJZXNNLLAF-PJVXWQQVSA-N. The full InChI is InChI=1S/C34H37N7O5.C29H29N7O3/c1-34(2,3)46-33(45)41-18-6-9-28(41)31(43)37-24-14-15-25-26(19-24)39-29(38-25)21-10-12-23(13-11-21)36-30(42)27-8-5-17-40(27)32(44)22-7-4-16-35-20-22;37-27(23-5-2-14-31-23)33-21-11-12-22-24(16-21)35-26(34-22)18-7-9-20(10-8-18)32-28(38)25-6-3-15-36(25)29(39)19-4-1-13-30-17-19/h4,7,10-16,19-20,27-28H,5-6,8-9,17-18H2,1-3H3,(H,36,42)(H,37,43)(H,38,39);1,4,7-13,16-17,23,25,31H,2-3,5-6,14-15H2,(H,32,38)(H,33,37)(H,34,35)/t27-,28-;23-,25-/m00/s1.
What are the key properties of tert-butyl (2S)-2-[[2-[4-[[(2S)-1-(pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-3H-benzimidazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate;(2S)-1-(pyridine-3-carbonyl)-N-[4-[6-[[(2S)-pyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]pyrrolidine-2-carboxamide?
tert-butyl (2S)-2-[[2-[4-[[(2S)-1-(pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-3H-benzimidazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate;(2S)-1-(pyridine-3-carbonyl)-N-[4-[6-[[(2S)-pyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 1147.31 g/mol, XLogP of 8.76, 12 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[2-[4-[[(2S)-1-(pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-3H-benzimidazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate;(2S)-1-(pyridine-3-carbonyl)-N-[4-[6-[[(2S)-pyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 159240181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).