[(3R)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(3R)-1-(carboxyamino)-1-oxo-5-phenylpentan-3-yl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-5-phenylpentanoyl]carbamic acid

C50H54N8O6 — CID 69076929

IUPAC[(3R)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(3R)-1-(carboxyamino)-1-oxo-5-phenylpentan-3-yl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-5-phenylpentanoyl]carbamic acid
SMILESO=C(O)NC(=O)CC(CCc1ccccc1)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(CCc5ccccc5)CC(=O)NC(=O)O)[nH]4)cc3)cc2)[nH]1
InChIInChI=1S/C50H54N8O6/c59-45(55-49(61)62)29-39(25-15-33-9-3-1-4-10-33)57-27-7-13-43(57)47-51-31-41(53-47)37-21-17-35(18-22-37)36-19-23-38(24-20-36)42-32-52-48(54-42)44-14-8-28-58(44)40(30-46(60)56-50(63)64)26-16-34-11-5-2-6-12-34/h1-6,9-12,17-24,31-32,39-40,43-44H,7-8,13-16,25-30H2,(H,51,53)(H,52,54)(H,55,59)(H,56,60)(H,61,62)(H,63,64)/t39?,40?,43-,44-/m0/s1
InChIKeySKERTDQXGXZSLQ-NYQXOLFDSA-N
MW863.03 g/mol
LogP8.78
Rot. Bonds17

About [(3R)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(3R)-1-(carboxyamino)-1-oxo-5-phenylpentan-3-yl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-5-phenylpentanoyl]carbamic acid

[(3R)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(3R)-1-(carboxyamino)-1-oxo-5-phenylpentan-3-yl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-5-phenylpentanoyl]carbamic acid (PubChem CID 69076929) has the molecular formula C50H54N8O6 and a molecular weight of 863.03 g/mol. Its IUPAC name is [(3R)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(3R)-1-(carboxyamino)-1-oxo-5-phenylpentan-3-yl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-5-phenylpentanoyl]carbamic acid.

Molecular Properties

Compound Name[(3R)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(3R)-1-(carboxyamino)-1-oxo-5-phenylpentan-3-yl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-5-phenylpentanoyl]carbamic acid
PubChem CID69076929
Molecular FormulaC50H54N8O6
Molecular Weight863.03 g/mol
Exact Mass862.42
IUPAC Name[(3R)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(3R)-1-(carboxyamino)-1-oxo-5-phenylpentan-3-yl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-5-phenylpentanoyl]carbamic acid
SMILESO=C(O)NC(=O)CC(CCc1ccccc1)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(CCc5ccccc5)CC(=O)NC(=O)O)[nH]4)cc3)cc2)[nH]1
InChIInChI=1S/C50H54N8O6/c59-45(55-49(61)62)29-39(25-15-33-9-3-1-4-10-33)57-27-7-13-43(57)47-51-31-41(53-47)37-21-17-35(18-22-37)36-19-23-38(24-20-36)42-32-52-48(54-42)44-14-8-28-58(44)40(30-46(60)56-50(63)64)26-16-34-11-5-2-6-12-34/h1-6,9-12,17-24,31-32,39-40,43-44H,7-8,13-16,25-30H2,(H,51,53)(H,52,54)(H,55,59)(H,56,60)(H,61,62)(H,63,64)/t39?,40?,43-,44-/m0/s1
InChIKeySKERTDQXGXZSLQ-NYQXOLFDSA-N
XLogP8.78
TPSA196.64 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500863.03
LogP ≤ 58.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze [(3R)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(3R)-1-(carboxyamino)-1-oxo-5-phenylpentan-3-yl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-5-phenylpentanoyl]carbamic acid with MolForge

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Related Compounds

1-[(2S)-2-[5-[4-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 59386211
tert-butyl 2-[5-(4-phenylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 66780708
[2-[(2S)-2-[5-[4-[4-[2-[(2R)-1-[2-(carboxyamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
CID 90122067
2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone;sulfane
CID 159985199
[(2S)-4-[2-[5-[4-[4-[2-[1-[(3S)-3-(carboxyamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamic acid
CID 69074560
1-[2-[5-(4-chlorophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
CID 146132426
N-[(1R)-2-oxo-1-phenyl-2-[2-[5-[4-[4-[2-[1-[(2R)-2-phenyl-2-[(2-pyridin-3-ylacetyl)amino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]-2-pyridin-3-ylacetamide
CID 90730667
(2S,3R)-3-methoxy-2-[2-[5-[4-[4-[2-[1-[(2S,3R)-3-methoxy-1-oxo-1-(pyrimidin-2-ylamino)butan-2-yl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-N-pyrimidin-2-ylbutanamide
CID 68637152
(2S)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2S)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
CID 46945739
2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[2-(pyrrolidin-1-ylmethyl)phenyl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone
CID 70986628
(2R)-2-amino-1-[2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
CID 71101886
(2S)-2-[5-[4-[4-[2-[(2S)-1-carboxypyrrolidin-2-yl]-1H-imidazol-5-yl]-2-(2-methyl-4-phenylbutan-2-yl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
CID 90122309

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(3R)-1-(carboxyamino)-1-oxo-5-phenylpentan-3-yl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-5-phenylpentanoyl]carbamic acid?
The IUPAC name of [(3R)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(3R)-1-(carboxyamino)-1-oxo-5-phenylpentan-3-yl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-5-phenylpentanoyl]carbamic acid (CID 69076929) is [(3R)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(3R)-1-(carboxyamino)-1-oxo-5-phenylpentan-3-yl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-5-phenylpentanoyl]carbamic acid.
What is the SMILES notation for [(3R)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(3R)-1-(carboxyamino)-1-oxo-5-phenylpentan-3-yl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-5-phenylpentanoyl]carbamic acid?
The canonical SMILES for [(3R)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(3R)-1-(carboxyamino)-1-oxo-5-phenylpentan-3-yl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-5-phenylpentanoyl]carbamic acid is O=C(O)NC(=O)CC(CCc1ccccc1)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(CCc5ccccc5)CC(=O)NC(=O)O)[nH]4)cc3)cc2)[nH]1.
What is the InChIKey of [(3R)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(3R)-1-(carboxyamino)-1-oxo-5-phenylpentan-3-yl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-5-phenylpentanoyl]carbamic acid?
The InChIKey is SKERTDQXGXZSLQ-NYQXOLFDSA-N. The full InChI is InChI=1S/C50H54N8O6/c59-45(55-49(61)62)29-39(25-15-33-9-3-1-4-10-33)57-27-7-13-43(57)47-51-31-41(53-47)37-21-17-35(18-22-37)36-19-23-38(24-20-36)42-32-52-48(54-42)44-14-8-28-58(44)40(30-46(60)56-50(63)64)26-16-34-11-5-2-6-12-34/h1-6,9-12,17-24,31-32,39-40,43-44H,7-8,13-16,25-30H2,(H,51,53)(H,52,54)(H,55,59)(H,56,60)(H,61,62)(H,63,64)/t39?,40?,43-,44-/m0/s1.
What are the key properties of [(3R)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(3R)-1-(carboxyamino)-1-oxo-5-phenylpentan-3-yl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-5-phenylpentanoyl]carbamic acid?
[(3R)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(3R)-1-(carboxyamino)-1-oxo-5-phenylpentan-3-yl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-5-phenylpentanoyl]carbamic acid has a molecular weight of 863.03 g/mol, XLogP of 8.78, 17 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(3R)-1-(carboxyamino)-1-oxo-5-phenylpentan-3-yl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-5-phenylpentanoyl]carbamic acid is sourced from PubChem (CID 69076929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).