(3R)-1-[2-[2-(piperidin-1-ylmethyl)phenyl]acetyl]-N-[4-[4-[2-[(2S)-1-[2-[2-(piperidin-1-ylmethyl)phenyl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]pyrrolidine-3-carboxamide

C52H61N7O3 — CID 51038558

IUPAC(3R)-1-[2-[2-(piperidin-1-ylmethyl)phenyl]acetyl]-N-[4-[4-[2-[(2S)-1-[2-[2-(piperidin-1-ylmethyl)phenyl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]pyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc(-c2ccc(-c3cnc([C@@H]4CCCN4C(=O)Cc4ccccc4CN4CCCCC4)[nH]3)cc2)cc1)[C@@H]1CCN(C(=O)Cc2ccccc2CN2CCCCC2)C1
InChIInChI=1S/C52H61N7O3/c60-49(32-41-12-3-5-14-43(41)35-56-26-7-1-8-27-56)58-31-25-45(37-58)52(62)54-46-23-21-39(22-24-46)38-17-19-40(20-18-38)47-34-53-51(55-47)48-16-11-30-59(48)50(61)33-42-13-4-6-15-44(42)36-57-28-9-2-10-29-57/h3-6,12-15,17-24,34,45,48H,1-2,7-11,16,25-33,35-37H2,(H,53,55)(H,54,62)/t45-,48+/m1/s1
InChIKeyIOHUZHYEHSCLNH-RISBXJSMSA-N
MW832.11 g/mol
LogP8.65
Rot. Bonds13

About (3R)-1-[2-[2-(piperidin-1-ylmethyl)phenyl]acetyl]-N-[4-[4-[2-[(2S)-1-[2-[2-(piperidin-1-ylmethyl)phenyl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]pyrrolidine-3-carboxamide

(3R)-1-[2-[2-(piperidin-1-ylmethyl)phenyl]acetyl]-N-[4-[4-[2-[(2S)-1-[2-[2-(piperidin-1-ylmethyl)phenyl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]pyrrolidine-3-carboxamide (PubChem CID 51038558) has the molecular formula C52H61N7O3 and a molecular weight of 832.11 g/mol. Its IUPAC name is (3R)-1-[2-[2-(piperidin-1-ylmethyl)phenyl]acetyl]-N-[4-[4-[2-[(2S)-1-[2-[2-(piperidin-1-ylmethyl)phenyl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[2-[2-(piperidin-1-ylmethyl)phenyl]acetyl]-N-[4-[4-[2-[(2S)-1-[2-[2-(piperidin-1-ylmethyl)phenyl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]pyrrolidine-3-carboxamide
PubChem CID51038558
Molecular FormulaC52H61N7O3
Molecular Weight832.11 g/mol
Exact Mass831.48
IUPAC Name(3R)-1-[2-[2-(piperidin-1-ylmethyl)phenyl]acetyl]-N-[4-[4-[2-[(2S)-1-[2-[2-(piperidin-1-ylmethyl)phenyl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]pyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc(-c2ccc(-c3cnc([C@@H]4CCCN4C(=O)Cc4ccccc4CN4CCCCC4)[nH]3)cc2)cc1)[C@@H]1CCN(C(=O)Cc2ccccc2CN2CCCCC2)C1
InChIInChI=1S/C52H61N7O3/c60-49(32-41-12-3-5-14-43(41)35-56-26-7-1-8-27-56)58-31-25-45(37-58)52(62)54-46-23-21-39(22-24-46)38-17-19-40(20-18-38)47-34-53-51(55-47)48-16-11-30-59(48)50(61)33-42-13-4-6-15-44(42)36-57-28-9-2-10-29-57/h3-6,12-15,17-24,34,45,48H,1-2,7-11,16,25-33,35-37H2,(H,53,55)(H,54,62)/t45-,48+/m1/s1
InChIKeyIOHUZHYEHSCLNH-RISBXJSMSA-N
XLogP8.65
TPSA104.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.11
LogP ≤ 58.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R)-1-[2-[2-(piperidin-1-ylmethyl)phenyl]acetyl]-N-[4-[4-[2-[(2S)-1-[2-[2-(piperidin-1-ylmethyl)phenyl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]pyrrolidine-3-carboxamide with MolForge

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Related Compounds

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
[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[2-(piperidin-1-ylmethyl)phenyl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamic acid
CID 68606228
(3R)-1-[(2S)-2-methoxy-2-phenylacetyl]-N-[4-[4-[2-[(2S)-1-[(2S)-2-methoxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]pyrrolidine-3-carboxamide
CID 51037265
methyl N-[(2R)-1-[(2S)-2-[5-[4-[4-[[(3R)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 51036427
(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[2-(morpholin-4-ylmethyl)phenyl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone
CID 59669152
methyl N-[1-cyclopropyl-2-[(2S)-2-[5-[4-[4-[[(3S)-1-[2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 51038561
2-[2-(morpholin-4-ylmethyl)phenyl]-1-[(2S)-2-[5-[4-[(1S,22S)-24-[2-[2-(morpholin-4-ylmethyl)phenyl]acetyl]-12,21-dioxa-3,24,26-triazatetracyclo[20.2.1.12,5.06,11]hexacosa-2,4,6(11),7,9-pentaen-9-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone
CID 71555276
methyl N-[(2S)-3-methyl-1-oxo-1-[(3S)-3-[[4-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 58185262
2-phenyl-1-[(3R)-3-[[[5-[6-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]ethanone
CID 51036231
oxan-4-yl N-methyl-N-[(2R)-3-methyl-1-[(2S)-2-[5-[4-[4-[[(3S)-1-[(2S)-3-methyl-2-[methyl(oxan-4-yloxycarbonyl)amino]butanoyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 51037891
1-[2-[5-(4-chlorophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
CID 146132426
methyl N-[(2S,8S)-7-oxo-16-[4-[4-[2-[(2S)-1-[2-[2-(pyrrolidin-1-ylmethyl)phenyl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate
CID 53344925

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-[2-(piperidin-1-ylmethyl)phenyl]acetyl]-N-[4-[4-[2-[(2S)-1-[2-[2-(piperidin-1-ylmethyl)phenyl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-[2-[2-(piperidin-1-ylmethyl)phenyl]acetyl]-N-[4-[4-[2-[(2S)-1-[2-[2-(piperidin-1-ylmethyl)phenyl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]pyrrolidine-3-carboxamide (CID 51038558) is (3R)-1-[2-[2-(piperidin-1-ylmethyl)phenyl]acetyl]-N-[4-[4-[2-[(2S)-1-[2-[2-(piperidin-1-ylmethyl)phenyl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[2-[2-(piperidin-1-ylmethyl)phenyl]acetyl]-N-[4-[4-[2-[(2S)-1-[2-[2-(piperidin-1-ylmethyl)phenyl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-[2-[2-(piperidin-1-ylmethyl)phenyl]acetyl]-N-[4-[4-[2-[(2S)-1-[2-[2-(piperidin-1-ylmethyl)phenyl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]pyrrolidine-3-carboxamide is O=C(Nc1ccc(-c2ccc(-c3cnc([C@@H]4CCCN4C(=O)Cc4ccccc4CN4CCCCC4)[nH]3)cc2)cc1)[C@@H]1CCN(C(=O)Cc2ccccc2CN2CCCCC2)C1.
What is the InChIKey of (3R)-1-[2-[2-(piperidin-1-ylmethyl)phenyl]acetyl]-N-[4-[4-[2-[(2S)-1-[2-[2-(piperidin-1-ylmethyl)phenyl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]pyrrolidine-3-carboxamide?
The InChIKey is IOHUZHYEHSCLNH-RISBXJSMSA-N. The full InChI is InChI=1S/C52H61N7O3/c60-49(32-41-12-3-5-14-43(41)35-56-26-7-1-8-27-56)58-31-25-45(37-58)52(62)54-46-23-21-39(22-24-46)38-17-19-40(20-18-38)47-34-53-51(55-47)48-16-11-30-59(48)50(61)33-42-13-4-6-15-44(42)36-57-28-9-2-10-29-57/h3-6,12-15,17-24,34,45,48H,1-2,7-11,16,25-33,35-37H2,(H,53,55)(H,54,62)/t45-,48+/m1/s1.
What are the key properties of (3R)-1-[2-[2-(piperidin-1-ylmethyl)phenyl]acetyl]-N-[4-[4-[2-[(2S)-1-[2-[2-(piperidin-1-ylmethyl)phenyl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]pyrrolidine-3-carboxamide?
(3R)-1-[2-[2-(piperidin-1-ylmethyl)phenyl]acetyl]-N-[4-[4-[2-[(2S)-1-[2-[2-(piperidin-1-ylmethyl)phenyl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]pyrrolidine-3-carboxamide has a molecular weight of 832.11 g/mol, XLogP of 8.65, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-[2-(piperidin-1-ylmethyl)phenyl]acetyl]-N-[4-[4-[2-[(2S)-1-[2-[2-(piperidin-1-ylmethyl)phenyl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 51038558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).