(2S)-2-tert-butyl-2-[5-(methylcarbamoyl)-4-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid

C38H47N7O5 — CID 67147098

IUPAC(2S)-2-tert-butyl-2-[5-(methylcarbamoyl)-4-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
SMILESCNC(=O)c1[nH]c([C@@]2(C(C)(C)C)CCCN2C(=O)O)nc1-c1ccc(-c2ccc(-c3cnc([C@@H]4CCCN4C(=O)OC(C)(C)C)[nH]3)cc2)cc1
InChIInChI=1S/C38H47N7O5/c1-36(2,3)38(19-9-21-45(38)34(47)48)33-42-29(30(43-33)32(46)39-7)26-17-13-24(14-18-26)23-11-15-25(16-12-23)27-22-40-31(41-27)28-10-8-20-44(28)35(49)50-37(4,5)6/h11-18,22,28H,8-10,19-21H2,1-7H3,(H,39,46)(H,40,41)(H,42,43)(H,47,48)/t28-,38+/m0/s1
InChIKeyNTGSYDJAIWYLMG-BYUPDSDESA-N
MW681.84 g/mol
LogP7.58
Rot. Bonds6

About (2S)-2-tert-butyl-2-[5-(methylcarbamoyl)-4-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid

(2S)-2-tert-butyl-2-[5-(methylcarbamoyl)-4-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid (PubChem CID 67147098) has the molecular formula C38H47N7O5 and a molecular weight of 681.84 g/mol. Its IUPAC name is (2S)-2-tert-butyl-2-[5-(methylcarbamoyl)-4-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-tert-butyl-2-[5-(methylcarbamoyl)-4-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
PubChem CID67147098
Molecular FormulaC38H47N7O5
Molecular Weight681.84 g/mol
Exact Mass681.36
IUPAC Name(2S)-2-tert-butyl-2-[5-(methylcarbamoyl)-4-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
SMILESCNC(=O)c1[nH]c([C@@]2(C(C)(C)C)CCCN2C(=O)O)nc1-c1ccc(-c2ccc(-c3cnc([C@@H]4CCCN4C(=O)OC(C)(C)C)[nH]3)cc2)cc1
InChIInChI=1S/C38H47N7O5/c1-36(2,3)38(19-9-21-45(38)34(47)48)33-42-29(30(43-33)32(46)39-7)26-17-13-24(14-18-26)23-11-15-25(16-12-23)27-22-40-31(41-27)28-10-8-20-44(28)35(49)50-37(4,5)6/h11-18,22,28H,8-10,19-21H2,1-7H3,(H,39,46)(H,40,41)(H,42,43)(H,47,48)/t28-,38+/m0/s1
InChIKeyNTGSYDJAIWYLMG-BYUPDSDESA-N
XLogP7.58
TPSA156.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.84
LogP ≤ 57.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-tert-butyl-2-[4-[4-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
CID 66769833
tert-butyl 2-[5-methyl-4-[4-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 25229877
tert-butyl 2-[5-(4-phenylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 66780708
tert-butyl 2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;hydrobromide
CID 66720422
tert-butyl (2S)-2-[5-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 59610464
tert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 59610504
tert-butyl (2R)-2-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 67507030
tert-butyl (2S)-2-[5-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 67224828
tert-butyl (2S)-2-[5-[4-[4-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 66749014
tert-butyl 2-[5-(6-methylnaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 70831233
(2S)-2-[5-[3-[3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
CID 68608639
tert-butyl 2-[5-[4-(5-bromopyrimidin-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 123276464

Frequently Asked Questions

What is the IUPAC name of (2S)-2-tert-butyl-2-[5-(methylcarbamoyl)-4-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-tert-butyl-2-[5-(methylcarbamoyl)-4-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid (CID 67147098) is (2S)-2-tert-butyl-2-[5-(methylcarbamoyl)-4-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-tert-butyl-2-[5-(methylcarbamoyl)-4-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-tert-butyl-2-[5-(methylcarbamoyl)-4-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid is CNC(=O)c1[nH]c([C@@]2(C(C)(C)C)CCCN2C(=O)O)nc1-c1ccc(-c2ccc(-c3cnc([C@@H]4CCCN4C(=O)OC(C)(C)C)[nH]3)cc2)cc1.
What is the InChIKey of (2S)-2-tert-butyl-2-[5-(methylcarbamoyl)-4-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid?
The InChIKey is NTGSYDJAIWYLMG-BYUPDSDESA-N. The full InChI is InChI=1S/C38H47N7O5/c1-36(2,3)38(19-9-21-45(38)34(47)48)33-42-29(30(43-33)32(46)39-7)26-17-13-24(14-18-26)23-11-15-25(16-12-23)27-22-40-31(41-27)28-10-8-20-44(28)35(49)50-37(4,5)6/h11-18,22,28H,8-10,19-21H2,1-7H3,(H,39,46)(H,40,41)(H,42,43)(H,47,48)/t28-,38+/m0/s1.
What are the key properties of (2S)-2-tert-butyl-2-[5-(methylcarbamoyl)-4-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid?
(2S)-2-tert-butyl-2-[5-(methylcarbamoyl)-4-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid has a molecular weight of 681.84 g/mol, XLogP of 7.58, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-tert-butyl-2-[5-(methylcarbamoyl)-4-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 67147098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).