1-benzyl-2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]imidazole-4-carboxylic acid

C54H52N8O8 — CID 90122212

IUPAC1-benzyl-2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]imidazole-4-carboxylic acid
SMILESCOC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4c(C(=O)O)nc([C@@H]5CCCN5C(=O)[C@H](NC(=O)OC)c5ccccc5)n4Cc4ccccc4)cc3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C54H52N8O8/c1-69-53(67)58-44(38-16-8-4-9-17-38)50(63)60-30-12-20-42(60)48-55-32-41(56-48)37-26-22-35(23-27-37)36-24-28-40(29-25-36)47-46(52(65)66)57-49(62(47)33-34-14-6-3-7-15-34)43-21-13-31-61(43)51(64)45(59-54(68)70-2)39-18-10-5-11-19-39/h3-11,14-19,22-29,32,42-45H,12-13,20-21,30-31,33H2,1-2H3,(H,55,56)(H,58,67)(H,59,68)(H,65,66)/t42-,43-,44+,45+/m0/s1
InChIKeyQCFCMYSNQDZSAK-XIPUPUFSSA-N
MW941.06 g/mol
LogP8.88
Rot. Bonds14

About 1-benzyl-2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]imidazole-4-carboxylic acid

1-benzyl-2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]imidazole-4-carboxylic acid (PubChem CID 90122212) has the molecular formula C54H52N8O8 and a molecular weight of 941.06 g/mol. Its IUPAC name is 1-benzyl-2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]imidazole-4-carboxylic acid
PubChem CID90122212
Molecular FormulaC54H52N8O8
Molecular Weight941.06 g/mol
Exact Mass940.39
IUPAC Name1-benzyl-2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]imidazole-4-carboxylic acid
SMILESCOC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4c(C(=O)O)nc([C@@H]5CCCN5C(=O)[C@H](NC(=O)OC)c5ccccc5)n4Cc4ccccc4)cc3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C54H52N8O8/c1-69-53(67)58-44(38-16-8-4-9-17-38)50(63)60-30-12-20-42(60)48-55-32-41(56-48)37-26-22-35(23-27-37)36-24-28-40(29-25-36)47-46(52(65)66)57-49(62(47)33-34-14-6-3-7-15-34)43-21-13-31-61(43)51(64)45(59-54(68)70-2)39-18-10-5-11-19-39/h3-11,14-19,22-29,32,42-45H,12-13,20-21,30-31,33H2,1-2H3,(H,55,56)(H,58,67)(H,59,68)(H,65,66)/t42-,43-,44+,45+/m0/s1
InChIKeyQCFCMYSNQDZSAK-XIPUPUFSSA-N
XLogP8.88
TPSA201.08 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500941.06
LogP ≤ 58.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 1-benzyl-2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]imidazole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-benzyl-2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]imidazole-4-carboxylic acid (CID 90122212) is 1-benzyl-2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-benzyl-2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-benzyl-2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]imidazole-4-carboxylic acid is COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4c(C(=O)O)nc([C@@H]5CCCN5C(=O)[C@H](NC(=O)OC)c5ccccc5)n4Cc4ccccc4)cc3)cc2)[nH]1)c1ccccc1.
What is the InChIKey of 1-benzyl-2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]imidazole-4-carboxylic acid?
The InChIKey is QCFCMYSNQDZSAK-XIPUPUFSSA-N. The full InChI is InChI=1S/C54H52N8O8/c1-69-53(67)58-44(38-16-8-4-9-17-38)50(63)60-30-12-20-42(60)48-55-32-41(56-48)37-26-22-35(23-27-37)36-24-28-40(29-25-36)47-46(52(65)66)57-49(62(47)33-34-14-6-3-7-15-34)43-21-13-31-61(43)51(64)45(59-54(68)70-2)39-18-10-5-11-19-39/h3-11,14-19,22-29,32,42-45H,12-13,20-21,30-31,33H2,1-2H3,(H,55,56)(H,58,67)(H,59,68)(H,65,66)/t42-,43-,44+,45+/m0/s1.
What are the key properties of 1-benzyl-2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]imidazole-4-carboxylic acid?
1-benzyl-2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]imidazole-4-carboxylic acid has a molecular weight of 941.06 g/mol, XLogP of 8.88, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 90122212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).