(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

C50H57N7O4 — CID 46927909

IUPAC(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
SMILESCN(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(CN(Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](c3ccccc3)N(C)C)cc2)c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C50H57N7O4/c1-53(2)45(38-16-8-5-9-17-38)49(60)56-32-14-22-43(56)47(58)51-40-28-24-36(25-29-40)34-55(42-20-12-7-13-21-42)35-37-26-30-41(31-27-37)52-48(59)44-23-15-33-57(44)50(61)46(54(3)4)39-18-10-6-11-19-39/h5-13,16-21,24-31,43-46H,14-15,22-23,32-35H2,1-4H3,(H,51,58)(H,52,59)/t43-,44-,45+,46+/m0/s1
InChIKeyVPJPSPSHCDUYPW-LZCGGXSTSA-N
MW820.05 g/mol
LogP7.36
Rot. Bonds15

About (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

(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 (PubChem CID 46927909) has the molecular formula C50H57N7O4 and a molecular weight of 820.05 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID46927909
Molecular FormulaC50H57N7O4
Molecular Weight820.05 g/mol
Exact Mass819.45
IUPAC Name(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
SMILESCN(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(CN(Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](c3ccccc3)N(C)C)cc2)c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C50H57N7O4/c1-53(2)45(38-16-8-5-9-17-38)49(60)56-32-14-22-43(56)47(58)51-40-28-24-36(25-29-40)34-55(42-20-12-7-13-21-42)35-37-26-30-41(31-27-37)52-48(59)44-23-15-33-57(44)50(61)46(54(3)4)39-18-10-6-11-19-39/h5-13,16-21,24-31,43-46H,14-15,22-23,32-35H2,1-4H3,(H,51,58)(H,52,59)/t43-,44-,45+,46+/m0/s1
InChIKeyVPJPSPSHCDUYPW-LZCGGXSTSA-N
XLogP7.36
TPSA108.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.05
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

[(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
(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
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
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
(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-[(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
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
[(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
(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-[[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(CN(Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](c3ccccc3)N(C)C)cc2)c2ccccc2)cc1)c1ccccc1.
What is the InChIKey of (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?
The InChIKey is VPJPSPSHCDUYPW-LZCGGXSTSA-N. The full InChI is InChI=1S/C50H57N7O4/c1-53(2)45(38-16-8-5-9-17-38)49(60)56-32-14-22-43(56)47(58)51-40-28-24-36(25-29-40)34-55(42-20-12-7-13-21-42)35-37-26-30-41(31-27-37)52-48(59)44-23-15-33-57(44)50(61)46(54(3)4)39-18-10-6-11-19-39/h5-13,16-21,24-31,43-46H,14-15,22-23,32-35H2,1-4H3,(H,51,58)(H,52,59)/t43-,44-,45+,46+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 820.05 g/mol, XLogP of 7.36, 15 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-[[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 46927909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).