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

C48H58N6O6 — CID 91275384

IUPAC(2S,4S)-4-(dimethylamino)-N-[4-[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=Cc2ccc(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)/t37-,38-,41-,42-/m0/s1
InChIKeyHJVINGZOLMQCSV-MXAOVZPPSA-N
MW815.03 g/mol
LogP7.00
Rot. Bonds16

About (2S,4S)-4-(dimethylamino)-N-[4-[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-[2-[4-[[(2S,4S)-4-(dimethylamino)-1-(2-propoxybenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(2-propoxybenzoyl)pyrrolidine-2-carboxamide (PubChem CID 91275384) has the molecular formula C48H58N6O6 and a molecular weight of 815.03 g/mol. Its IUPAC name is (2S,4S)-4-(dimethylamino)-N-[4-[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-[2-[4-[[(2S,4S)-4-(dimethylamino)-1-(2-propoxybenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(2-propoxybenzoyl)pyrrolidine-2-carboxamide
PubChem CID91275384
Molecular FormulaC48H58N6O6
Molecular Weight815.03 g/mol
Exact Mass814.44
IUPAC Name(2S,4S)-4-(dimethylamino)-N-[4-[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=Cc2ccc(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)/t37-,38-,41-,42-/m0/s1
InChIKeyHJVINGZOLMQCSV-MXAOVZPPSA-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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Related Compounds

(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
(2S,4S)-1-[2-(benzylamino)benzoyl]-N-[4-[(E)-2-[4-[[(2S,4S)-1-[2-(benzylamino)benzoyl]-4-(dimethylamino)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-4-(dimethylamino)pyrrolidine-2-carboxamide
CID 58768837
[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-propoxyphenyl)methanone
CID 172657248
(2S)-1-(2,3-dimethoxybenzoyl)-N-[4-[2-[4-[[(2S)-1-(2,3-dimethoxybenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 91367031
benzyl (2S,4S)-4-amino-2-[[4-[(E)-2-[4-[[(2S,4S)-4-amino-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 71461850
2-butoxy-N-(4-propoxyphenyl)benzamide
CID 4943156
2-(2-phenoxyethoxy)-N-(4-propoxyphenyl)benzamide
CID 4954419
(2S)-1-(1-phenyl-5-propylpyrazole-4-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1-phenyl-5-propylpyrazole-4-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 58768842
2-propoxy-N'-(2-propoxybenzoyl)benzohydrazide
CID 4948435
(2S)-1-[2-(benzylamino)benzoyl]-N-[4-[2-[4-[[(2S)-1-[2-(benzylamino)benzoyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 90689008
2-pentoxy-N-(4-propoxyphenyl)benzamide
CID 4946753
(2S)-1-(2-phenoxyacetyl)-N-[4-[2-[4-[[(2S)-1-(2-phenoxyacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 90824752

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(dimethylamino)-N-[4-[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-[2-[4-[[(2S,4S)-4-(dimethylamino)-1-(2-propoxybenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(2-propoxybenzoyl)pyrrolidine-2-carboxamide (CID 91275384) is (2S,4S)-4-(dimethylamino)-N-[4-[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-[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-[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=Cc2ccc(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-[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-MXAOVZPPSA-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)/t37-,38-,41-,42-/m0/s1.
What are the key properties of (2S,4S)-4-(dimethylamino)-N-[4-[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-[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-[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 91275384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).