(2S,4S)-4-(dimethylamino)-N-[4-[(E)-2-[4-[[(2S,4S)-4-(dimethylamino)-1-(2-propoxybenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(2-propoxybenzoyl)pyrrolidine-2-carboxamide

C48H58N6O6 — CID 58768899

IUPAC(2S,4S)-4-(dimethylamino)-N-[4-[(E)-2-[4-[[(2S,4S)-4-(dimethylamino)-1-(2-propoxybenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(2-propoxybenzoyl)pyrrolidine-2-carboxamide
SMILESCCCOc1ccccc1C(=O)N1C[C@@H](N(C)C)C[C@H]1C(=O)Nc1ccc(/C=C/c2ccc(NC(=O)[C@@H]3C[C@H](N(C)C)CN3C(=O)c3ccccc3OCCC)cc2)cc1
InChIInChI=1S/C48H58N6O6/c1-7-27-59-43-15-11-9-13-39(43)47(57)53-31-37(51(3)4)29-41(53)45(55)49-35-23-19-33(20-24-35)17-18-34-21-25-36(26-22-34)50-46(56)42-30-38(52(5)6)32-54(42)48(58)40-14-10-12-16-44(40)60-28-8-2/h9-26,37-38,41-42H,7-8,27-32H2,1-6H3,(H,49,55)(H,50,56)/b18-17+/t37-,38-,41-,42-/m0/s1
InChIKeyHJVINGZOLMQCSV-DACBIHNZSA-N
MW815.03 g/mol
LogP7.00
Rot. Bonds16

About (2S,4S)-4-(dimethylamino)-N-[4-[(E)-2-[4-[[(2S,4S)-4-(dimethylamino)-1-(2-propoxybenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(2-propoxybenzoyl)pyrrolidine-2-carboxamide

(2S,4S)-4-(dimethylamino)-N-[4-[(E)-2-[4-[[(2S,4S)-4-(dimethylamino)-1-(2-propoxybenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(2-propoxybenzoyl)pyrrolidine-2-carboxamide (PubChem CID 58768899) has the molecular formula C48H58N6O6 and a molecular weight of 815.03 g/mol. Its IUPAC name is (2S,4S)-4-(dimethylamino)-N-[4-[(E)-2-[4-[[(2S,4S)-4-(dimethylamino)-1-(2-propoxybenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(2-propoxybenzoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-(dimethylamino)-N-[4-[(E)-2-[4-[[(2S,4S)-4-(dimethylamino)-1-(2-propoxybenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(2-propoxybenzoyl)pyrrolidine-2-carboxamide
PubChem CID58768899
Molecular FormulaC48H58N6O6
Molecular Weight815.03 g/mol
Exact Mass814.44
IUPAC Name(2S,4S)-4-(dimethylamino)-N-[4-[(E)-2-[4-[[(2S,4S)-4-(dimethylamino)-1-(2-propoxybenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(2-propoxybenzoyl)pyrrolidine-2-carboxamide
SMILESCCCOc1ccccc1C(=O)N1C[C@@H](N(C)C)C[C@H]1C(=O)Nc1ccc(/C=C/c2ccc(NC(=O)[C@@H]3C[C@H](N(C)C)CN3C(=O)c3ccccc3OCCC)cc2)cc1
InChIInChI=1S/C48H58N6O6/c1-7-27-59-43-15-11-9-13-39(43)47(57)53-31-37(51(3)4)29-41(53)45(55)49-35-23-19-33(20-24-35)17-18-34-21-25-36(26-22-34)50-46(56)42-30-38(52(5)6)32-54(42)48(58)40-14-10-12-16-44(40)60-28-8-2/h9-26,37-38,41-42H,7-8,27-32H2,1-6H3,(H,49,55)(H,50,56)/b18-17+/t37-,38-,41-,42-/m0/s1
InChIKeyHJVINGZOLMQCSV-DACBIHNZSA-N
XLogP7.00
TPSA123.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.03
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(dimethylamino)-N-[4-[(E)-2-[4-[[(2S,4S)-4-(dimethylamino)-1-(2-propoxybenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(2-propoxybenzoyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-4-(dimethylamino)-N-[4-[(E)-2-[4-[[(2S,4S)-4-(dimethylamino)-1-(2-propoxybenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(2-propoxybenzoyl)pyrrolidine-2-carboxamide (CID 58768899) is (2S,4S)-4-(dimethylamino)-N-[4-[(E)-2-[4-[[(2S,4S)-4-(dimethylamino)-1-(2-propoxybenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(2-propoxybenzoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-4-(dimethylamino)-N-[4-[(E)-2-[4-[[(2S,4S)-4-(dimethylamino)-1-(2-propoxybenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(2-propoxybenzoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-4-(dimethylamino)-N-[4-[(E)-2-[4-[[(2S,4S)-4-(dimethylamino)-1-(2-propoxybenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(2-propoxybenzoyl)pyrrolidine-2-carboxamide is CCCOc1ccccc1C(=O)N1C[C@@H](N(C)C)C[C@H]1C(=O)Nc1ccc(/C=C/c2ccc(NC(=O)[C@@H]3C[C@H](N(C)C)CN3C(=O)c3ccccc3OCCC)cc2)cc1.
What is the InChIKey of (2S,4S)-4-(dimethylamino)-N-[4-[(E)-2-[4-[[(2S,4S)-4-(dimethylamino)-1-(2-propoxybenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(2-propoxybenzoyl)pyrrolidine-2-carboxamide?
The InChIKey is HJVINGZOLMQCSV-DACBIHNZSA-N. The full InChI is InChI=1S/C48H58N6O6/c1-7-27-59-43-15-11-9-13-39(43)47(57)53-31-37(51(3)4)29-41(53)45(55)49-35-23-19-33(20-24-35)17-18-34-21-25-36(26-22-34)50-46(56)42-30-38(52(5)6)32-54(42)48(58)40-14-10-12-16-44(40)60-28-8-2/h9-26,37-38,41-42H,7-8,27-32H2,1-6H3,(H,49,55)(H,50,56)/b18-17+/t37-,38-,41-,42-/m0/s1.
What are the key properties of (2S,4S)-4-(dimethylamino)-N-[4-[(E)-2-[4-[[(2S,4S)-4-(dimethylamino)-1-(2-propoxybenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(2-propoxybenzoyl)pyrrolidine-2-carboxamide?
(2S,4S)-4-(dimethylamino)-N-[4-[(E)-2-[4-[[(2S,4S)-4-(dimethylamino)-1-(2-propoxybenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(2-propoxybenzoyl)pyrrolidine-2-carboxamide has a molecular weight of 815.03 g/mol, XLogP of 7.00, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-(dimethylamino)-N-[4-[(E)-2-[4-[[(2S,4S)-4-(dimethylamino)-1-(2-propoxybenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(2-propoxybenzoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 58768899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).