2-[(2S)-1-[(2R)-2-cyclohexa-1,3-dien-1-yl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-4-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxylic acid

C48H51N7O4 — CID 70986114

IUPAC2-[(2S)-1-[(2R)-2-cyclohexa-1,3-dien-1-yl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-4-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxylic acid
SMILESO=C(O)c1[nH]c([C@@H]2CCCN2C(=O)[C@@H](C2=CC=CCC2)N2CCCCC2)nc1-c1ccc(-c2ccc(-c3cnc([C@@H]4CCCN4C(=O)Cc4ccccc4)[nH]3)cc2)cc1
InChIInChI=1S/C48H51N7O4/c56-41(30-32-12-4-1-5-13-32)54-28-10-16-39(54)45-49-31-38(50-45)35-22-18-33(19-23-35)34-20-24-36(25-21-34)42-43(48(58)59)52-46(51-42)40-17-11-29-55(40)47(57)44(37-14-6-2-7-15-37)53-26-8-3-9-27-53/h1-2,4-6,12-14,18-25,31,39-40,44H,3,7-11,15-17,26-30H2,(H,49,50)(H,51,52)(H,58,59)/t39-,40-,44+/m0/s1
InChIKeyJYVLXTNHJUYMLT-FXJHBLCXSA-N
MW789.98 g/mol
LogP8.53
Rot. Bonds11

About 2-[(2S)-1-[(2R)-2-cyclohexa-1,3-dien-1-yl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-4-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxylic acid

2-[(2S)-1-[(2R)-2-cyclohexa-1,3-dien-1-yl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-4-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxylic acid (PubChem CID 70986114) has the molecular formula C48H51N7O4 and a molecular weight of 789.98 g/mol. Its IUPAC name is 2-[(2S)-1-[(2R)-2-cyclohexa-1,3-dien-1-yl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-4-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(2S)-1-[(2R)-2-cyclohexa-1,3-dien-1-yl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-4-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxylic acid
PubChem CID70986114
Molecular FormulaC48H51N7O4
Molecular Weight789.98 g/mol
Exact Mass789.40
IUPAC Name2-[(2S)-1-[(2R)-2-cyclohexa-1,3-dien-1-yl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-4-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxylic acid
SMILESO=C(O)c1[nH]c([C@@H]2CCCN2C(=O)[C@@H](C2=CC=CCC2)N2CCCCC2)nc1-c1ccc(-c2ccc(-c3cnc([C@@H]4CCCN4C(=O)Cc4ccccc4)[nH]3)cc2)cc1
InChIInChI=1S/C48H51N7O4/c56-41(30-32-12-4-1-5-13-32)54-28-10-16-39(54)45-49-31-38(50-45)35-22-18-33(19-23-35)34-20-24-36(25-21-34)42-43(48(58)59)52-46(51-42)40-17-11-29-55(40)47(57)44(37-14-6-2-7-15-37)53-26-8-3-9-27-53/h1-2,4-6,12-14,18-25,31,39-40,44H,3,7-11,15-17,26-30H2,(H,49,50)(H,51,52)(H,58,59)/t39-,40-,44+/m0/s1
InChIKeyJYVLXTNHJUYMLT-FXJHBLCXSA-N
XLogP8.53
TPSA138.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.98
LogP ≤ 58.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[(2S)-1-[(2R)-2-cyclohexa-1,3-dien-1-yl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-4-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[(2R)-2-cyclohexa-1,3-dien-1-yl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-4-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxylic acid?
The IUPAC name of 2-[(2S)-1-[(2R)-2-cyclohexa-1,3-dien-1-yl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-4-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxylic acid (CID 70986114) is 2-[(2S)-1-[(2R)-2-cyclohexa-1,3-dien-1-yl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-4-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for 2-[(2S)-1-[(2R)-2-cyclohexa-1,3-dien-1-yl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-4-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxylic acid?
The canonical SMILES for 2-[(2S)-1-[(2R)-2-cyclohexa-1,3-dien-1-yl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-4-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxylic acid is O=C(O)c1[nH]c([C@@H]2CCCN2C(=O)[C@@H](C2=CC=CCC2)N2CCCCC2)nc1-c1ccc(-c2ccc(-c3cnc([C@@H]4CCCN4C(=O)Cc4ccccc4)[nH]3)cc2)cc1.
What is the InChIKey of 2-[(2S)-1-[(2R)-2-cyclohexa-1,3-dien-1-yl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-4-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxylic acid?
The InChIKey is JYVLXTNHJUYMLT-FXJHBLCXSA-N. The full InChI is InChI=1S/C48H51N7O4/c56-41(30-32-12-4-1-5-13-32)54-28-10-16-39(54)45-49-31-38(50-45)35-22-18-33(19-23-35)34-20-24-36(25-21-34)42-43(48(58)59)52-46(51-42)40-17-11-29-55(40)47(57)44(37-14-6-2-7-15-37)53-26-8-3-9-27-53/h1-2,4-6,12-14,18-25,31,39-40,44H,3,7-11,15-17,26-30H2,(H,49,50)(H,51,52)(H,58,59)/t39-,40-,44+/m0/s1.
What are the key properties of 2-[(2S)-1-[(2R)-2-cyclohexa-1,3-dien-1-yl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-4-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxylic acid?
2-[(2S)-1-[(2R)-2-cyclohexa-1,3-dien-1-yl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-4-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxylic acid has a molecular weight of 789.98 g/mol, XLogP of 8.53, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[(2R)-2-cyclohexa-1,3-dien-1-yl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-4-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 70986114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).