2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]benzoic acid

C38H45N5O6 — CID 58490769

IUPAC2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)cc3)c(C(=O)O)c2)C1
InChIInChI=1S/C38H45N5O6/c1-37(2,3)48-35(46)42-17-7-9-31(42)29-20-26(21-39-29)25-15-16-27(28(19-25)34(44)45)23-11-13-24(14-12-23)30-22-40-33(41-30)32-10-8-18-43(32)36(47)49-38(4,5)6/h11-16,19,21-22,31-32H,7-10,17-18,20H2,1-6H3,(H,40,41)(H,44,45)/t31-,32-/m0/s1
InChIKeyHYDHLCBDHUGMIW-ACHIHNKUSA-N
MW667.81 g/mol
LogP8.10
Rot. Bonds6

About 2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]benzoic acid

2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]benzoic acid (PubChem CID 58490769) has the molecular formula C38H45N5O6 and a molecular weight of 667.81 g/mol. Its IUPAC name is 2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]benzoic acid.

Molecular Properties

Compound Name2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]benzoic acid
PubChem CID58490769
Molecular FormulaC38H45N5O6
Molecular Weight667.81 g/mol
Exact Mass667.34
IUPAC Name2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)cc3)c(C(=O)O)c2)C1
InChIInChI=1S/C38H45N5O6/c1-37(2,3)48-35(46)42-17-7-9-31(42)29-20-26(21-39-29)25-15-16-27(28(19-25)34(44)45)23-11-13-24(14-12-23)30-22-40-33(41-30)32-10-8-18-43(32)36(47)49-38(4,5)6/h11-16,19,21-22,31-32H,7-10,17-18,20H2,1-6H3,(H,40,41)(H,44,45)/t31-,32-/m0/s1
InChIKeyHYDHLCBDHUGMIW-ACHIHNKUSA-N
XLogP8.10
TPSA137.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.81
LogP ≤ 58.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]benzoic acid with MolForge

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Related Compounds

3-[[[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]benzoic acid
CID 59345567
4-[14-(Carboxymethyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-4-yl]benzoic acid
CID 18694066
2-[4-[2-[5-[(3-methylphenyl)methyl]-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid
CID 46881472
4''-(2-(5-isopentyl-1H-imidazol-2-yl)ethyl)biphenyl-2-carboxylic acid
CID 46881642
4''-(2-(5-butyl-1H-imidazol-2-yl)butyl)biphenyl-2-carboxylic acid
CID 46881920
4''-(2-(5-butyl-1H-imidazol-2-yl)propyl)biphenyl-2-carboxylic acid
CID 46881921
4''-(2-(5-butyl-1H-imidazol-2-yl)ethyl)biphenyl-2-carboxylic acid
CID 46881961
4''-(2-(5-butyl-1H-imidazol-2-yl)hexyl)biphenyl-2-carboxylic acid
CID 46882012
4''-(2-(5-butyl-1H-imidazol-2-yl)pentyl)biphenyl-2-carboxylic acid
CID 46882013
4''-(3-(5-butyl-1H-imidazol-2-yl)propyl)biphenyl-2-carboxylic acid
CID 46882059
4''-(2-(5-phenyl-1H-imidazol-2-yl)ethyl)biphenyl-2-carboxylic acid
CID 46882061
methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-(hydroxymethyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 71579539

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]benzoic acid?
The IUPAC name of 2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]benzoic acid (CID 58490769) is 2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]benzoic acid.
What is the SMILES notation for 2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]benzoic acid?
The canonical SMILES for 2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]benzoic acid is CC(C)(C)OC(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)cc3)c(C(=O)O)c2)C1.
What is the InChIKey of 2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]benzoic acid?
The InChIKey is HYDHLCBDHUGMIW-ACHIHNKUSA-N. The full InChI is InChI=1S/C38H45N5O6/c1-37(2,3)48-35(46)42-17-7-9-31(42)29-20-26(21-39-29)25-15-16-27(28(19-25)34(44)45)23-11-13-24(14-12-23)30-22-40-33(41-30)32-10-8-18-43(32)36(47)49-38(4,5)6/h11-16,19,21-22,31-32H,7-10,17-18,20H2,1-6H3,(H,40,41)(H,44,45)/t31-,32-/m0/s1.
What are the key properties of 2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]benzoic acid?
2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]benzoic acid has a molecular weight of 667.81 g/mol, XLogP of 8.10, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]benzoic acid is sourced from PubChem (CID 58490769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).