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

C40H42N6O6 — CID 71461850

IUPACbenzyl (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
SMILESN[C@H]1C[C@@H](C(=O)Nc2ccc(/C=C/c3ccc(NC(=O)[C@@H]4C[C@H](N)CN4C(=O)OCc4ccccc4)cc3)cc2)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C40H42N6O6/c41-31-21-35(45(23-31)39(49)51-25-29-7-3-1-4-8-29)37(47)43-33-17-13-27(14-18-33)11-12-28-15-19-34(20-16-28)44-38(48)36-22-32(42)24-46(36)40(50)52-26-30-9-5-2-6-10-30/h1-20,31-32,35-36H,21-26,41-42H2,(H,43,47)(H,44,48)/b12-11+/t31-,32-,35-,36-/m0/s1
InChIKeyWEQLVWFAGVZPRV-CVLVZWLMSA-N
MW702.81 g/mol
LogP5.21
Rot. Bonds10

About 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

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 (PubChem CID 71461850) has the molecular formula C40H42N6O6 and a molecular weight of 702.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl (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
PubChem CID71461850
Molecular FormulaC40H42N6O6
Molecular Weight702.81 g/mol
Exact Mass702.32
IUPAC Namebenzyl (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
SMILESN[C@H]1C[C@@H](C(=O)Nc2ccc(/C=C/c3ccc(NC(=O)[C@@H]4C[C@H](N)CN4C(=O)OCc4ccccc4)cc3)cc2)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C40H42N6O6/c41-31-21-35(45(23-31)39(49)51-25-29-7-3-1-4-8-29)37(47)43-33-17-13-27(14-18-33)11-12-28-15-19-34(20-16-28)44-38(48)36-22-32(42)24-46(36)40(50)52-26-30-9-5-2-6-10-30/h1-20,31-32,35-36H,21-26,41-42H2,(H,43,47)(H,44,48)/b12-11+/t31-,32-,35-,36-/m0/s1
InChIKeyWEQLVWFAGVZPRV-CVLVZWLMSA-N
XLogP5.21
TPSA169.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.81
LogP ≤ 55.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

benzyl (2S,4S)-4-hydroxy-2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 1279403
(2S,4S)-4-amino-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 146013325
benzyl (2S,4R)-4-amino-2-(hydroxymethyl)pyrrolidine-1-carboxylate;hydrochloride
CID 45072633
benzyl (2S,4S)-2-(dibenzofuran-3-ylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylate
CID 126011143
benzyl 2-[(4-hydroxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 84577175
benzyl (2S)-2-[[4-[(Z)-2-[4-[[2-[acetyl-[(2R)-2-aminopropyl]amino]acetyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 143367124
benzyl (3R)-3-(phenylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 40548466
benzyl 2-[(4-iodophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 46502069
benzyl (2S,4S)-2-[(2,3-dimethylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 1251151
benzyl (2S,4R)-4-hydroxy-2-[(2,4,6-triethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 51032116
2-(5-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidin-3-yl)acetic acid
CID 118995022
benzyl 2-(cycloheptylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylate
CID 563091

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N[C@H]1C[C@@H](C(=O)Nc2ccc(/C=C/c3ccc(NC(=O)[C@@H]4C[C@H](N)CN4C(=O)OCc4ccccc4)cc3)cc2)N(C(=O)OCc2ccccc2)C1.
What is the InChIKey of 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?
The InChIKey is WEQLVWFAGVZPRV-CVLVZWLMSA-N. The full InChI is InChI=1S/C40H42N6O6/c41-31-21-35(45(23-31)39(49)51-25-29-7-3-1-4-8-29)37(47)43-33-17-13-27(14-18-33)11-12-28-15-19-34(20-16-28)44-38(48)36-22-32(42)24-46(36)40(50)52-26-30-9-5-2-6-10-30/h1-20,31-32,35-36H,21-26,41-42H2,(H,43,47)(H,44,48)/b12-11+/t31-,32-,35-,36-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 702.81 g/mol, XLogP of 5.21, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71461850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).