(2S)-N-[3-bromo-2-[4-[2-(diethylamino)-3-[2-oxo-2-(pyrrolidine-2-carbonylamino)ethyl]phenyl]phenyl]-1-benzofuran-5-yl]-1-[2-[2-(diethylamino)phenyl]acetyl]pyrrolidine-2-carboxamide

C48H55BrN6O5 — CID 154627379

IUPAC(2S)-N-[3-bromo-2-[4-[2-(diethylamino)-3-[2-oxo-2-(pyrrolidine-2-carbonylamino)ethyl]phenyl]phenyl]-1-benzofuran-5-yl]-1-[2-[2-(diethylamino)phenyl]acetyl]pyrrolidine-2-carboxamide
SMILESCCN(CC)c1ccccc1CC(=O)N1CCC[C@H]1C(=O)Nc1ccc2oc(-c3ccc(-c4cccc(CC(=O)NC(=O)C5CCCN5)c4N(CC)CC)cc3)c(Br)c2c1
InChIInChI=1S/C48H55BrN6O5/c1-5-53(6-2)39-18-10-9-14-33(39)29-43(57)55-27-13-19-40(55)48(59)51-35-24-25-41-37(30-35)44(49)46(60-41)32-22-20-31(21-23-32)36-16-11-15-34(45(36)54(7-3)8-4)28-42(56)52-47(58)38-17-12-26-50-38/h9-11,14-16,18,20-25,30,38,40,50H,5-8,12-13,17,19,26-29H2,1-4H3,(H,51,59)(H,52,56,58)/t38?,40-/m0/s1
InChIKeySPYKZFQGDUZFLU-KFNHLEGPSA-N
MW875.91 g/mol
LogP8.33
Rot. Bonds15

About (2S)-N-[3-bromo-2-[4-[2-(diethylamino)-3-[2-oxo-2-(pyrrolidine-2-carbonylamino)ethyl]phenyl]phenyl]-1-benzofuran-5-yl]-1-[2-[2-(diethylamino)phenyl]acetyl]pyrrolidine-2-carboxamide

(2S)-N-[3-bromo-2-[4-[2-(diethylamino)-3-[2-oxo-2-(pyrrolidine-2-carbonylamino)ethyl]phenyl]phenyl]-1-benzofuran-5-yl]-1-[2-[2-(diethylamino)phenyl]acetyl]pyrrolidine-2-carboxamide (PubChem CID 154627379) has the molecular formula C48H55BrN6O5 and a molecular weight of 875.91 g/mol. Its IUPAC name is (2S)-N-[3-bromo-2-[4-[2-(diethylamino)-3-[2-oxo-2-(pyrrolidine-2-carbonylamino)ethyl]phenyl]phenyl]-1-benzofuran-5-yl]-1-[2-[2-(diethylamino)phenyl]acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[3-bromo-2-[4-[2-(diethylamino)-3-[2-oxo-2-(pyrrolidine-2-carbonylamino)ethyl]phenyl]phenyl]-1-benzofuran-5-yl]-1-[2-[2-(diethylamino)phenyl]acetyl]pyrrolidine-2-carboxamide
PubChem CID154627379
Molecular FormulaC48H55BrN6O5
Molecular Weight875.91 g/mol
Exact Mass874.34
IUPAC Name(2S)-N-[3-bromo-2-[4-[2-(diethylamino)-3-[2-oxo-2-(pyrrolidine-2-carbonylamino)ethyl]phenyl]phenyl]-1-benzofuran-5-yl]-1-[2-[2-(diethylamino)phenyl]acetyl]pyrrolidine-2-carboxamide
SMILESCCN(CC)c1ccccc1CC(=O)N1CCC[C@H]1C(=O)Nc1ccc2oc(-c3ccc(-c4cccc(CC(=O)NC(=O)C5CCCN5)c4N(CC)CC)cc3)c(Br)c2c1
InChIInChI=1S/C48H55BrN6O5/c1-5-53(6-2)39-18-10-9-14-33(39)29-43(57)55-27-13-19-40(55)48(59)51-35-24-25-41-37(30-35)44(49)46(60-41)32-22-20-31(21-23-32)36-16-11-15-34(45(36)54(7-3)8-4)28-42(56)52-47(58)38-17-12-26-50-38/h9-11,14-16,18,20-25,30,38,40,50H,5-8,12-13,17,19,26-29H2,1-4H3,(H,51,59)(H,52,56,58)/t38?,40-/m0/s1
InChIKeySPYKZFQGDUZFLU-KFNHLEGPSA-N
XLogP8.33
TPSA127.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.91
LogP ≤ 58.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S)-N-[3-bromo-2-[4-[2-(diethylamino)-3-[2-oxo-2-(pyrrolidine-2-carbonylamino)ethyl]phenyl]phenyl]-1-benzofuran-5-yl]-1-[2-[2-(diethylamino)phenyl]acetyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S)-N-[2-[3-acetyl-4-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]-3-bromo-1-benzofuran-5-yl]-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carboxamide
CID 141280373
(2S)-1-acetyl-N-[4-[3-bromo-5-[[1-[(2S)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-yl]phenyl]pyrrolidine-2-carboxamide
CID 66697416
[(1R)-2-[(2S)-2-[[4-[3-bromo-5-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid
CID 66833109
N-(4-phenylphenyl)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 140698374
propan-2-yl (3R)-4-[(2S)-2-[2-[3-bromo-2-[4-[[(2S)-1-[(2R)-4-oxo-2-phenyl-4-propan-2-yloxybutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-benzofuran-5-yl]acetyl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate
CID 158888932
N-naphthalen-2-yl-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;hydrochloride
CID 140698366
(2S)-1-(naphthalene-1-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 66824551
(2S)-1-(3-phenylpropanoyl)-N-[4-[5-[[(2S)-1-(3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-yl]phenyl]pyrrolidine-2-carboxamide
CID 66833425
1-butanoyl-N-phenylpyrrolidine-2-carboxamide
CID 47156007
1-butanoyl-N-(2-phenylphenyl)pyrrolidine-2-carboxamide
CID 42702695
(2S)-1-(2-phenylacetyl)-N-[4-[6-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]pyrrolidine-2-carboxamide
CID 66833562
(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[2-[4-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]-1H-indol-5-yl]pyrrolidine-2-carboxamide
CID 142710719

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-bromo-2-[4-[2-(diethylamino)-3-[2-oxo-2-(pyrrolidine-2-carbonylamino)ethyl]phenyl]phenyl]-1-benzofuran-5-yl]-1-[2-[2-(diethylamino)phenyl]acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[3-bromo-2-[4-[2-(diethylamino)-3-[2-oxo-2-(pyrrolidine-2-carbonylamino)ethyl]phenyl]phenyl]-1-benzofuran-5-yl]-1-[2-[2-(diethylamino)phenyl]acetyl]pyrrolidine-2-carboxamide (CID 154627379) is (2S)-N-[3-bromo-2-[4-[2-(diethylamino)-3-[2-oxo-2-(pyrrolidine-2-carbonylamino)ethyl]phenyl]phenyl]-1-benzofuran-5-yl]-1-[2-[2-(diethylamino)phenyl]acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[3-bromo-2-[4-[2-(diethylamino)-3-[2-oxo-2-(pyrrolidine-2-carbonylamino)ethyl]phenyl]phenyl]-1-benzofuran-5-yl]-1-[2-[2-(diethylamino)phenyl]acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[3-bromo-2-[4-[2-(diethylamino)-3-[2-oxo-2-(pyrrolidine-2-carbonylamino)ethyl]phenyl]phenyl]-1-benzofuran-5-yl]-1-[2-[2-(diethylamino)phenyl]acetyl]pyrrolidine-2-carboxamide is CCN(CC)c1ccccc1CC(=O)N1CCC[C@H]1C(=O)Nc1ccc2oc(-c3ccc(-c4cccc(CC(=O)NC(=O)C5CCCN5)c4N(CC)CC)cc3)c(Br)c2c1.
What is the InChIKey of (2S)-N-[3-bromo-2-[4-[2-(diethylamino)-3-[2-oxo-2-(pyrrolidine-2-carbonylamino)ethyl]phenyl]phenyl]-1-benzofuran-5-yl]-1-[2-[2-(diethylamino)phenyl]acetyl]pyrrolidine-2-carboxamide?
The InChIKey is SPYKZFQGDUZFLU-KFNHLEGPSA-N. The full InChI is InChI=1S/C48H55BrN6O5/c1-5-53(6-2)39-18-10-9-14-33(39)29-43(57)55-27-13-19-40(55)48(59)51-35-24-25-41-37(30-35)44(49)46(60-41)32-22-20-31(21-23-32)36-16-11-15-34(45(36)54(7-3)8-4)28-42(56)52-47(58)38-17-12-26-50-38/h9-11,14-16,18,20-25,30,38,40,50H,5-8,12-13,17,19,26-29H2,1-4H3,(H,51,59)(H,52,56,58)/t38?,40-/m0/s1.
What are the key properties of (2S)-N-[3-bromo-2-[4-[2-(diethylamino)-3-[2-oxo-2-(pyrrolidine-2-carbonylamino)ethyl]phenyl]phenyl]-1-benzofuran-5-yl]-1-[2-[2-(diethylamino)phenyl]acetyl]pyrrolidine-2-carboxamide?
(2S)-N-[3-bromo-2-[4-[2-(diethylamino)-3-[2-oxo-2-(pyrrolidine-2-carbonylamino)ethyl]phenyl]phenyl]-1-benzofuran-5-yl]-1-[2-[2-(diethylamino)phenyl]acetyl]pyrrolidine-2-carboxamide has a molecular weight of 875.91 g/mol, XLogP of 8.33, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-bromo-2-[4-[2-(diethylamino)-3-[2-oxo-2-(pyrrolidine-2-carbonylamino)ethyl]phenyl]phenyl]-1-benzofuran-5-yl]-1-[2-[2-(diethylamino)phenyl]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 154627379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).