(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[4-[[N-[[4-[[(1R)-2-[(2R)-2-(dimethylamino)-2-phenylacetyl]cyclopentanecarbonyl]amino]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidine-2-carboxamide

C51H57FN6O4 — CID 59540313

IUPAC(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[4-[[N-[[4-[[(1R)-2-[(2R)-2-(dimethylamino)-2-phenylacetyl]cyclopentanecarbonyl]amino]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidine-2-carboxamide
SMILESCN(C)[C@@H](C(=O)C1CCC[C@H]1C(=O)Nc1ccc(CN(Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](c3ccccc3)N(C)C)cc2)c2ccc(F)cc2)cc1)c1ccccc1
InChIInChI=1S/C51H57FN6O4/c1-55(2)46(37-13-7-5-8-14-37)48(59)43-17-11-18-44(43)49(60)53-40-26-20-35(21-27-40)33-57(42-30-24-39(52)25-31-42)34-36-22-28-41(29-23-36)54-50(61)45-19-12-32-58(45)51(62)47(56(3)4)38-15-9-6-10-16-38/h5-10,13-16,20-31,43-47H,11-12,17-19,32-34H2,1-4H3,(H,53,60)(H,54,61)/t43?,44-,45+,46-,47-/m1/s1
InChIKeyPOTHGKKSXKAJPX-KOPKKCBUSA-N
MW837.05 g/mol
LogP8.49
Rot. Bonds16

About (2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[4-[[N-[[4-[[(1R)-2-[(2R)-2-(dimethylamino)-2-phenylacetyl]cyclopentanecarbonyl]amino]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidine-2-carboxamide

(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[4-[[N-[[4-[[(1R)-2-[(2R)-2-(dimethylamino)-2-phenylacetyl]cyclopentanecarbonyl]amino]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 59540313) has the molecular formula C51H57FN6O4 and a molecular weight of 837.05 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[4-[[N-[[4-[[(1R)-2-[(2R)-2-(dimethylamino)-2-phenylacetyl]cyclopentanecarbonyl]amino]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[4-[[N-[[4-[[(1R)-2-[(2R)-2-(dimethylamino)-2-phenylacetyl]cyclopentanecarbonyl]amino]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidine-2-carboxamide
PubChem CID59540313
Molecular FormulaC51H57FN6O4
Molecular Weight837.05 g/mol
Exact Mass836.44
IUPAC Name(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[4-[[N-[[4-[[(1R)-2-[(2R)-2-(dimethylamino)-2-phenylacetyl]cyclopentanecarbonyl]amino]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidine-2-carboxamide
SMILESCN(C)[C@@H](C(=O)C1CCC[C@H]1C(=O)Nc1ccc(CN(Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](c3ccccc3)N(C)C)cc2)c2ccc(F)cc2)cc1)c1ccccc1
InChIInChI=1S/C51H57FN6O4/c1-55(2)46(37-13-7-5-8-14-37)48(59)43-17-11-18-44(43)49(60)53-40-26-20-35(21-27-40)33-57(42-30-24-39(52)25-31-42)34-36-22-28-41(29-23-36)54-50(61)45-19-12-32-58(45)51(62)47(56(3)4)38-15-9-6-10-16-38/h5-10,13-16,20-31,43-47H,11-12,17-19,32-34H2,1-4H3,(H,53,60)(H,54,61)/t43?,44-,45+,46-,47-/m1/s1
InChIKeyPOTHGKKSXKAJPX-KOPKKCBUSA-N
XLogP8.49
TPSA105.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.05
LogP ≤ 58.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[4-[[N-[[4-[[(1R)-2-[(2R)-2-(dimethylamino)-2-phenylacetyl]cyclopentanecarbonyl]amino]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[4-[[N-[[4-[[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide
CID 46927909
1-[(2R)-2-(diethylamino)-2-phenylacetyl]-N-[4-[[N-[[4-[[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidine-2-carboxamide
CID 91547840
1-[(2R)-2-(ethylamino)-2-phenylacetyl]-N-[4-[[N-[[4-[[1-[(2R)-2-(ethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidine-2-carboxamide
CID 161436502
(2S)-N-[4-[[4-fluoro-N-[[4-[[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidine-2-carboxamide
CID 59540099
[(2S)-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 68765137
[(1R)-2-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2R)-2-acetyloxy-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] acetate
CID 59540343
1-[(2S)-2-(dimethylamino)-2-phenylacetyl]-N-[4-[4-[[1-[(2S)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]pyrrolidine-2-carboxamide
CID 118691640
(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[4-[(E)-2-[4-[[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 58768646
1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[4-[2-[4-(dimethylamino)phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide
CID 143971236
methyl N-[(2S)-1-[2-[[4-[[N-[[4-[[1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 70843764
1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-N-[4-[[N-[[4-[[(2S)-1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide
CID 91363853
(2S)-1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-N-[4-[[N-[[4-[[(2S)-1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide
CID 59540111

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[4-[[N-[[4-[[(1R)-2-[(2R)-2-(dimethylamino)-2-phenylacetyl]cyclopentanecarbonyl]amino]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[4-[[N-[[4-[[(1R)-2-[(2R)-2-(dimethylamino)-2-phenylacetyl]cyclopentanecarbonyl]amino]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidine-2-carboxamide (CID 59540313) is (2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[4-[[N-[[4-[[(1R)-2-[(2R)-2-(dimethylamino)-2-phenylacetyl]cyclopentanecarbonyl]amino]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[4-[[N-[[4-[[(1R)-2-[(2R)-2-(dimethylamino)-2-phenylacetyl]cyclopentanecarbonyl]amino]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[4-[[N-[[4-[[(1R)-2-[(2R)-2-(dimethylamino)-2-phenylacetyl]cyclopentanecarbonyl]amino]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidine-2-carboxamide is CN(C)[C@@H](C(=O)C1CCC[C@H]1C(=O)Nc1ccc(CN(Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](c3ccccc3)N(C)C)cc2)c2ccc(F)cc2)cc1)c1ccccc1.
What is the InChIKey of (2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[4-[[N-[[4-[[(1R)-2-[(2R)-2-(dimethylamino)-2-phenylacetyl]cyclopentanecarbonyl]amino]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidine-2-carboxamide?
The InChIKey is POTHGKKSXKAJPX-KOPKKCBUSA-N. The full InChI is InChI=1S/C51H57FN6O4/c1-55(2)46(37-13-7-5-8-14-37)48(59)43-17-11-18-44(43)49(60)53-40-26-20-35(21-27-40)33-57(42-30-24-39(52)25-31-42)34-36-22-28-41(29-23-36)54-50(61)45-19-12-32-58(45)51(62)47(56(3)4)38-15-9-6-10-16-38/h5-10,13-16,20-31,43-47H,11-12,17-19,32-34H2,1-4H3,(H,53,60)(H,54,61)/t43?,44-,45+,46-,47-/m1/s1.
What are the key properties of (2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[4-[[N-[[4-[[(1R)-2-[(2R)-2-(dimethylamino)-2-phenylacetyl]cyclopentanecarbonyl]amino]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidine-2-carboxamide?
(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[4-[[N-[[4-[[(1R)-2-[(2R)-2-(dimethylamino)-2-phenylacetyl]cyclopentanecarbonyl]amino]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 837.05 g/mol, XLogP of 8.49, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[4-[[N-[[4-[[(1R)-2-[(2R)-2-(dimethylamino)-2-phenylacetyl]cyclopentanecarbonyl]amino]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59540313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).