benzyl (2S,4S)-4-(dimethylamino)-2-[[4-[(E)-2-[4-[[(2S,4S)-4-(dimethylamino)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate

C44H50N6O6 — CID 58768734

IUPACbenzyl (2S,4S)-4-(dimethylamino)-2-[[4-[(E)-2-[4-[[(2S,4S)-4-(dimethylamino)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCN(C)[C@H]1C[C@@H](C(=O)Nc2ccc(/C=C/c3ccc(NC(=O)[C@@H]4C[C@H](N(C)C)CN4C(=O)OCc4ccccc4)cc3)cc2)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C44H50N6O6/c1-47(2)37-25-39(49(27-37)43(53)55-29-33-11-7-5-8-12-33)41(51)45-35-21-17-31(18-22-35)15-16-32-19-23-36(24-20-32)46-42(52)40-26-38(48(3)4)28-50(40)44(54)56-30-34-13-9-6-10-14-34/h5-24,37-40H,25-30H2,1-4H3,(H,45,51)(H,46,52)/b16-15+/t37-,38-,39-,40-/m0/s1
InChIKeyPJPFZMLWFOTQIN-RMLJECJBSA-N
MW758.92 g/mol
LogP6.42
Rot. Bonds12

About benzyl (2S,4S)-4-(dimethylamino)-2-[[4-[(E)-2-[4-[[(2S,4S)-4-(dimethylamino)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate

benzyl (2S,4S)-4-(dimethylamino)-2-[[4-[(E)-2-[4-[[(2S,4S)-4-(dimethylamino)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 58768734) has the molecular formula C44H50N6O6 and a molecular weight of 758.92 g/mol. Its IUPAC name is benzyl (2S,4S)-4-(dimethylamino)-2-[[4-[(E)-2-[4-[[(2S,4S)-4-(dimethylamino)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4S)-4-(dimethylamino)-2-[[4-[(E)-2-[4-[[(2S,4S)-4-(dimethylamino)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID58768734
Molecular FormulaC44H50N6O6
Molecular Weight758.92 g/mol
Exact Mass758.38
IUPAC Namebenzyl (2S,4S)-4-(dimethylamino)-2-[[4-[(E)-2-[4-[[(2S,4S)-4-(dimethylamino)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCN(C)[C@H]1C[C@@H](C(=O)Nc2ccc(/C=C/c3ccc(NC(=O)[C@@H]4C[C@H](N(C)C)CN4C(=O)OCc4ccccc4)cc3)cc2)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C44H50N6O6/c1-47(2)37-25-39(49(27-37)43(53)55-29-33-11-7-5-8-12-33)41(51)45-35-21-17-31(18-22-35)15-16-32-19-23-36(24-20-32)46-42(52)40-26-38(48(3)4)28-50(40)44(54)56-30-34-13-9-6-10-14-34/h5-24,37-40H,25-30H2,1-4H3,(H,45,51)(H,46,52)/b16-15+/t37-,38-,39-,40-/m0/s1
InChIKeyPJPFZMLWFOTQIN-RMLJECJBSA-N
XLogP6.42
TPSA123.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.92
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze benzyl (2S,4S)-4-(dimethylamino)-2-[[4-[(E)-2-[4-[[(2S,4S)-4-(dimethylamino)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4S)-4-(dimethylamino)-2-[[4-[(E)-2-[4-[[(2S,4S)-4-(dimethylamino)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S,4S)-4-(dimethylamino)-2-[[4-[(E)-2-[4-[[(2S,4S)-4-(dimethylamino)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 58768734) is benzyl (2S,4S)-4-(dimethylamino)-2-[[4-[(E)-2-[4-[[(2S,4S)-4-(dimethylamino)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,4S)-4-(dimethylamino)-2-[[4-[(E)-2-[4-[[(2S,4S)-4-(dimethylamino)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S,4S)-4-(dimethylamino)-2-[[4-[(E)-2-[4-[[(2S,4S)-4-(dimethylamino)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is CN(C)[C@H]1C[C@@H](C(=O)Nc2ccc(/C=C/c3ccc(NC(=O)[C@@H]4C[C@H](N(C)C)CN4C(=O)OCc4ccccc4)cc3)cc2)N(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl (2S,4S)-4-(dimethylamino)-2-[[4-[(E)-2-[4-[[(2S,4S)-4-(dimethylamino)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is PJPFZMLWFOTQIN-RMLJECJBSA-N. The full InChI is InChI=1S/C44H50N6O6/c1-47(2)37-25-39(49(27-37)43(53)55-29-33-11-7-5-8-12-33)41(51)45-35-21-17-31(18-22-35)15-16-32-19-23-36(24-20-32)46-42(52)40-26-38(48(3)4)28-50(40)44(54)56-30-34-13-9-6-10-14-34/h5-24,37-40H,25-30H2,1-4H3,(H,45,51)(H,46,52)/b16-15+/t37-,38-,39-,40-/m0/s1.
What are the key properties of benzyl (2S,4S)-4-(dimethylamino)-2-[[4-[(E)-2-[4-[[(2S,4S)-4-(dimethylamino)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
benzyl (2S,4S)-4-(dimethylamino)-2-[[4-[(E)-2-[4-[[(2S,4S)-4-(dimethylamino)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 758.92 g/mol, XLogP of 6.42, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4S)-4-(dimethylamino)-2-[[4-[(E)-2-[4-[[(2S,4S)-4-(dimethylamino)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58768734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).