3-amino-5-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptan-6-yl]imidazole-4-carboxylic acid;tert-butyl 6-[1-amino-5-carbamoyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate

C58H69N13O9 — CID 167624975

IUPAC3-amino-5-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptan-6-yl]imidazole-4-carboxylic acid;tert-butyl 6-[1-amino-5-carbamoyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCCc1ccnc(NC(=O)c2ccc(-c3nc(C4CC5(C4)CN(C(=O)OC(C)(C)C)C5)n(N)c3C(=O)O)cc2)c1.CCc1ccnc(NC(=O)c2ccc(-c3nc(C4CC5(C4)CN(C(=O)OC(C)(C)C)C5)n(N)c3C(N)=O)cc2)c1
InChIInChI=1S/C29H35N7O4.C29H34N6O5/c1-5-17-10-11-32-21(12-17)33-26(38)19-8-6-18(7-9-19)22-23(24(30)37)36(31)25(34-22)20-13-29(14-20)15-35(16-29)27(39)40-28(2,3)4;1-5-17-10-11-31-21(12-17)32-25(36)19-8-6-18(7-9-19)22-23(26(37)38)35(30)24(33-22)20-13-29(14-20)15-34(16-29)27(39)40-28(2,3)4/h6-12,20H,5,13-16,31H2,1-4H3,(H2,30,37)(H,32,33,38);6-12,20H,5,13-16,30H2,1-4H3,(H,37,38)(H,31,32,36)
InChIKeyMZAUBHYLMJOHNA-UHFFFAOYSA-N
MW1092.27 g/mol
LogP7.97
Rot. Bonds12

About 3-amino-5-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptan-6-yl]imidazole-4-carboxylic acid;tert-butyl 6-[1-amino-5-carbamoyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate

3-amino-5-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptan-6-yl]imidazole-4-carboxylic acid;tert-butyl 6-[1-amino-5-carbamoyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 167624975) has the molecular formula C58H69N13O9 and a molecular weight of 1092.27 g/mol. Its IUPAC name is 3-amino-5-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptan-6-yl]imidazole-4-carboxylic acid;tert-butyl 6-[1-amino-5-carbamoyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Name3-amino-5-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptan-6-yl]imidazole-4-carboxylic acid;tert-butyl 6-[1-amino-5-carbamoyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID167624975
Molecular FormulaC58H69N13O9
Molecular Weight1092.27 g/mol
Exact Mass1091.53
IUPAC Name3-amino-5-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptan-6-yl]imidazole-4-carboxylic acid;tert-butyl 6-[1-amino-5-carbamoyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCCc1ccnc(NC(=O)c2ccc(-c3nc(C4CC5(C4)CN(C(=O)OC(C)(C)C)C5)n(N)c3C(=O)O)cc2)c1.CCc1ccnc(NC(=O)c2ccc(-c3nc(C4CC5(C4)CN(C(=O)OC(C)(C)C)C5)n(N)c3C(N)=O)cc2)c1
InChIInChI=1S/C29H35N7O4.C29H34N6O5/c1-5-17-10-11-32-21(12-17)33-26(38)19-8-6-18(7-9-19)22-23(24(30)37)36(31)25(34-22)20-13-29(14-20)15-35(16-29)27(39)40-28(2,3)4;1-5-17-10-11-31-21(12-17)32-25(36)19-8-6-18(7-9-19)22-23(26(37)38)35(30)24(33-22)20-13-29(14-20)15-34(16-29)27(39)40-28(2,3)4/h6-12,20H,5,13-16,31H2,1-4H3,(H2,30,37)(H,32,33,38);6-12,20H,5,13-16,30H2,1-4H3,(H,37,38)(H,31,32,36)
InChIKeyMZAUBHYLMJOHNA-UHFFFAOYSA-N
XLogP7.97
TPSA311.13 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001092.27
LogP ≤ 57.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Analyze 3-amino-5-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptan-6-yl]imidazole-4-carboxylic acid;tert-butyl 6-[1-amino-5-carbamoyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 6-[5-acetyl-1-amino-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 167560532
lithium;3-amino-5-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]imidazole-4-carboxylic acid;tert-butyl (3R)-3-[5-acetyl-1-amino-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]piperidine-1-carboxylate;hydroxide
CID 167692158
3-amino-5-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]-2-[(3R)-piperidin-3-yl]imidazole-4-carboxamide;tert-butyl (3R)-3-[1-amino-5-carbamoyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]piperidine-1-carboxylate
CID 167674083
tert-butyl 3-[1-amino-5-ethoxycarbonyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]piperidine-1-carboxylate
CID 175437765
tert-butyl (2S)-2-[1-acetamido-5-acetyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]piperidine-1-carboxylate;tert-butyl (2S)-2-[5-acetyl-1-amino-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]piperidine-1-carboxylate
CID 167687640
3-amino-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxylic acid;tert-butyl (2S)-2-[1-amino-5-carbamoyl-4-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate
CID 167631879
tert-butyl 2-[1-amino-5-carbamoyl-4-[4-[(4-fluoro-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate
CID 155307510
3-amino-2-[1-(2-cyanoacetyl)piperidin-2-yl]-5-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide
CID 175072920
3-amino-5-[4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]imidazole-4-carboxylic acid
CID 175078408
2-[1-amino-5-ethoxycarbonyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]azepane-1-carboxylic acid
CID 175080899
3-amino-5-[4-[(4-cyano-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]imidazole-4-carboxylic acid
CID 155307490
ethyl 3-amino-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-5-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxylate
CID 155307253

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptan-6-yl]imidazole-4-carboxylic acid;tert-butyl 6-[1-amino-5-carbamoyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of 3-amino-5-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptan-6-yl]imidazole-4-carboxylic acid;tert-butyl 6-[1-amino-5-carbamoyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate (CID 167624975) is 3-amino-5-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptan-6-yl]imidazole-4-carboxylic acid;tert-butyl 6-[1-amino-5-carbamoyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for 3-amino-5-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptan-6-yl]imidazole-4-carboxylic acid;tert-butyl 6-[1-amino-5-carbamoyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for 3-amino-5-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptan-6-yl]imidazole-4-carboxylic acid;tert-butyl 6-[1-amino-5-carbamoyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate is CCc1ccnc(NC(=O)c2ccc(-c3nc(C4CC5(C4)CN(C(=O)OC(C)(C)C)C5)n(N)c3C(=O)O)cc2)c1.CCc1ccnc(NC(=O)c2ccc(-c3nc(C4CC5(C4)CN(C(=O)OC(C)(C)C)C5)n(N)c3C(N)=O)cc2)c1.
What is the InChIKey of 3-amino-5-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptan-6-yl]imidazole-4-carboxylic acid;tert-butyl 6-[1-amino-5-carbamoyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is MZAUBHYLMJOHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O4.C29H34N6O5/c1-5-17-10-11-32-21(12-17)33-26(38)19-8-6-18(7-9-19)22-23(24(30)37)36(31)25(34-22)20-13-29(14-20)15-35(16-29)27(39)40-28(2,3)4;1-5-17-10-11-31-21(12-17)32-25(36)19-8-6-18(7-9-19)22-23(26(37)38)35(30)24(33-22)20-13-29(14-20)15-34(16-29)27(39)40-28(2,3)4/h6-12,20H,5,13-16,31H2,1-4H3,(H2,30,37)(H,32,33,38);6-12,20H,5,13-16,30H2,1-4H3,(H,37,38)(H,31,32,36).
What are the key properties of 3-amino-5-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptan-6-yl]imidazole-4-carboxylic acid;tert-butyl 6-[1-amino-5-carbamoyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
3-amino-5-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptan-6-yl]imidazole-4-carboxylic acid;tert-butyl 6-[1-amino-5-carbamoyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 1092.27 g/mol, XLogP of 7.97, 12 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptan-6-yl]imidazole-4-carboxylic acid;tert-butyl 6-[1-amino-5-carbamoyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 167624975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).