(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

C42H43N5O5 — CID 51037265

IUPAC(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
SMILESCO[C@H](C(=O)N1CC[C@@H](C(=O)Nc2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](OC)c5ccccc5)[nH]4)cc3)cc2)C1)c1ccccc1
InChIInChI=1S/C42H43N5O5/c1-51-37(31-10-5-3-6-11-31)41(49)46-25-23-33(27-46)40(48)44-34-21-19-29(20-22-34)28-15-17-30(18-16-28)35-26-43-39(45-35)36-14-9-24-47(36)42(50)38(52-2)32-12-7-4-8-13-32/h3-8,10-13,15-22,26,33,36-38H,9,14,23-25,27H2,1-2H3,(H,43,45)(H,44,48)/t33-,36+,37+,38+/m1/s1
InChIKeyGEHBLWQALADSOX-MVPOBJIPSA-N
MW697.84 g/mol
LogP6.97
Rot. Bonds11

About (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

(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 (PubChem CID 51037265) has the molecular formula C42H43N5O5 and a molecular weight of 697.84 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID51037265
Molecular FormulaC42H43N5O5
Molecular Weight697.84 g/mol
Exact Mass697.33
IUPAC Name(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
SMILESCO[C@H](C(=O)N1CC[C@@H](C(=O)Nc2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](OC)c5ccccc5)[nH]4)cc3)cc2)C1)c1ccccc1
InChIInChI=1S/C42H43N5O5/c1-51-37(31-10-5-3-6-11-31)41(49)46-25-23-33(27-46)40(48)44-34-21-19-29(20-22-34)28-15-17-30(18-16-28)35-26-43-39(45-35)36-14-9-24-47(36)42(50)38(52-2)32-12-7-4-8-13-32/h3-8,10-13,15-22,26,33,36-38H,9,14,23-25,27H2,1-2H3,(H,43,45)(H,44,48)/t33-,36+,37+,38+/m1/s1
InChIKeyGEHBLWQALADSOX-MVPOBJIPSA-N
XLogP6.97
TPSA116.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.84
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

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
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
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
[(1R)-1-(2-chlorophenyl)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-methoxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid
CID 69081497
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
(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
methyl N-[2-[2-[5-[4-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 74409532
[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1R,3S)-3-(methoxycarbonylamino)cyclopentanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] N-methylcarbamate
CID 123502798
(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
[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
(3R)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]piperidine-1-carboxylic acid
CID 68607472
(2R)-2-[cyclopropyl(ethyl)amino]-1-[2-[5-[4-[4-[2-[1-[(2R)-2-[cyclopropyl(ethyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
CID 90970562

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO[C@H](C(=O)N1CC[C@@H](C(=O)Nc2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](OC)c5ccccc5)[nH]4)cc3)cc2)C1)c1ccccc1.
What is the InChIKey of (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?
The InChIKey is GEHBLWQALADSOX-MVPOBJIPSA-N. The full InChI is InChI=1S/C42H43N5O5/c1-51-37(31-10-5-3-6-11-31)41(49)46-25-23-33(27-46)40(48)44-34-21-19-29(20-22-34)28-15-17-30(18-16-28)35-26-43-39(45-35)36-14-9-24-47(36)42(50)38(52-2)32-12-7-4-8-13-32/h3-8,10-13,15-22,26,33,36-38H,9,14,23-25,27H2,1-2H3,(H,43,45)(H,44,48)/t33-,36+,37+,38+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 697.84 g/mol, XLogP of 6.97, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 51037265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).