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

C47H46N8O8 — CID 67146828

IUPAC5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzoic acid
SMILESCOC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)OC)c5ccccc5)[nH]4)cc3C(=O)O)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C47H46N8O8/c1-62-46(60)52-39(30-11-5-3-6-12-30)43(56)54-23-9-15-37(54)41-48-26-35(50-41)29-19-17-28(18-20-29)33-22-21-32(25-34(33)45(58)59)36-27-49-42(51-36)38-16-10-24-55(38)44(57)40(53-47(61)63-2)31-13-7-4-8-14-31/h3-8,11-14,17-22,25-27,37-40H,9-10,15-16,23-24H2,1-2H3,(H,48,50)(H,49,51)(H,52,60)(H,53,61)(H,58,59)/t37-,38-,39+,40+/m0/s1
InChIKeyDQLSZJFTUJORPP-JPYDVTDNSA-N
MW850.93 g/mol
LogP7.35
Rot. Bonds12

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

5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzoic acid (PubChem CID 67146828) has the molecular formula C47H46N8O8 and a molecular weight of 850.93 g/mol. Its IUPAC name is 5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzoic acid
PubChem CID67146828
Molecular FormulaC47H46N8O8
Molecular Weight850.93 g/mol
Exact Mass850.34
IUPAC Name5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzoic acid
SMILESCOC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)OC)c5ccccc5)[nH]4)cc3C(=O)O)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C47H46N8O8/c1-62-46(60)52-39(30-11-5-3-6-12-30)43(56)54-23-9-15-37(54)41-48-26-35(50-41)29-19-17-28(18-20-29)33-22-21-32(25-34(33)45(58)59)36-27-49-42(51-36)38-16-10-24-55(38)44(57)40(53-47(61)63-2)31-13-7-4-8-14-31/h3-8,11-14,17-22,25-27,37-40H,9-10,15-16,23-24H2,1-2H3,(H,48,50)(H,49,51)(H,52,60)(H,53,61)(H,58,59)/t37-,38-,39+,40+/m0/s1
InChIKeyDQLSZJFTUJORPP-JPYDVTDNSA-N
XLogP7.35
TPSA211.94 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.93
LogP ≤ 57.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzoic acid?
The IUPAC name of 5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzoic acid (CID 67146828) is 5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzoic acid.
What is the SMILES notation for 5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzoic acid?
The canonical SMILES for 5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzoic acid is COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)OC)c5ccccc5)[nH]4)cc3C(=O)O)cc2)[nH]1)c1ccccc1.
What is the InChIKey of 5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzoic acid?
The InChIKey is DQLSZJFTUJORPP-JPYDVTDNSA-N. The full InChI is InChI=1S/C47H46N8O8/c1-62-46(60)52-39(30-11-5-3-6-12-30)43(56)54-23-9-15-37(54)41-48-26-35(50-41)29-19-17-28(18-20-29)33-22-21-32(25-34(33)45(58)59)36-27-49-42(51-36)38-16-10-24-55(38)44(57)40(53-47(61)63-2)31-13-7-4-8-14-31/h3-8,11-14,17-22,25-27,37-40H,9-10,15-16,23-24H2,1-2H3,(H,48,50)(H,49,51)(H,52,60)(H,53,61)(H,58,59)/t37-,38-,39+,40+/m0/s1.
What are the key properties of 5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzoic acid?
5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzoic acid has a molecular weight of 850.93 g/mol, XLogP of 7.35, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzoic acid is sourced from PubChem (CID 67146828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).