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

C50H56FN7O4 — CID 161436502

IUPAC1-[(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
SMILESCCN[C@@H](C(=O)N1CCCC1C(=O)Nc1ccc(CN(Cc2ccc(NC(=O)C3CCCN3C(=O)[C@H](NCC)c3ccccc3)cc2)c2ccc(F)cc2)cc1)c1ccccc1
InChIInChI=1S/C50H56FN7O4/c1-3-52-45(37-13-7-5-8-14-37)49(61)57-31-11-17-43(57)47(59)54-40-25-19-35(20-26-40)33-56(42-29-23-39(51)24-30-42)34-36-21-27-41(28-22-36)55-48(60)44-18-12-32-58(44)50(62)46(53-4-2)38-15-9-6-10-16-38/h5-10,13-16,19-30,43-46,52-53H,3-4,11-12,17-18,31-34H2,1-2H3,(H,54,59)(H,55,60)/t43?,44?,45-,46-/m1/s1
InChIKeyVYSDFPPGKPKQCZ-BABCKQIPSA-N
MW838.04 g/mol
LogP7.59
Rot. Bonds17

About 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

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 (PubChem CID 161436502) has the molecular formula C50H56FN7O4 and a molecular weight of 838.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID161436502
Molecular FormulaC50H56FN7O4
Molecular Weight838.04 g/mol
Exact Mass837.44
IUPAC Name1-[(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
SMILESCCN[C@@H](C(=O)N1CCCC1C(=O)Nc1ccc(CN(Cc2ccc(NC(=O)C3CCCN3C(=O)[C@H](NCC)c3ccccc3)cc2)c2ccc(F)cc2)cc1)c1ccccc1
InChIInChI=1S/C50H56FN7O4/c1-3-52-45(37-13-7-5-8-14-37)49(61)57-31-11-17-43(57)47(59)54-40-25-19-35(20-26-40)33-56(42-29-23-39(51)24-30-42)34-36-21-27-41(28-22-36)55-48(60)44-18-12-32-58(44)50(62)46(53-4-2)38-15-9-6-10-16-38/h5-10,13-16,19-30,43-46,52-53H,3-4,11-12,17-18,31-34H2,1-2H3,(H,54,59)(H,55,60)/t43?,44?,45-,46-/m1/s1
InChIKeyVYSDFPPGKPKQCZ-BABCKQIPSA-N
XLogP7.59
TPSA126.12 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.04
LogP ≤ 57.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

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)-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
[(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-[(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
(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
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
(2R)-1-[(2S)-2-[6-[[N-[(3,4-diaminophenyl)methyl]-4-fluoroanilino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(ethylamino)-2-phenylethanone
CID 89024329
[(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-(2-methylpropanoylamino)-2-phenylacetyl]-N-[4-[4-[[(2S)-1-[(2R)-2-(2-methylpropanoylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]pyrrolidine-2-carboxamide
CID 70896312
methyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2R)-2-[[(2R)-oxolane-2-carbonyl]amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 59540355
methyl N-[1-cyclohexyl-2-[2-[[4-[[4-fluoro-N-[[4-[[1-[2-(methoxycarbonylamino)-3-propylhexanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 90937337
methyl N-[(2S)-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 59540352

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN[C@@H](C(=O)N1CCCC1C(=O)Nc1ccc(CN(Cc2ccc(NC(=O)C3CCCN3C(=O)[C@H](NCC)c3ccccc3)cc2)c2ccc(F)cc2)cc1)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is VYSDFPPGKPKQCZ-BABCKQIPSA-N. The full InChI is InChI=1S/C50H56FN7O4/c1-3-52-45(37-13-7-5-8-14-37)49(61)57-31-11-17-43(57)47(59)54-40-25-19-35(20-26-40)33-56(42-29-23-39(51)24-30-42)34-36-21-27-41(28-22-36)55-48(60)44-18-12-32-58(44)50(62)46(53-4-2)38-15-9-6-10-16-38/h5-10,13-16,19-30,43-46,52-53H,3-4,11-12,17-18,31-34H2,1-2H3,(H,54,59)(H,55,60)/t43?,44?,45-,46-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 838.04 g/mol, XLogP of 7.59, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161436502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).