(2S)-1-[2-(3-aminophenyl)acetyl]-N-[4-[(E)-2-[4-[[(2S)-1-[2-(3-aminophenyl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide

C40H42N6O4 — CID 149136388

IUPAC(2S)-1-[2-(3-aminophenyl)acetyl]-N-[4-[(E)-2-[4-[[(2S)-1-[2-(3-aminophenyl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
SMILESNc1cccc(CC(=O)N2CCC[C@H]2C(=O)Nc2ccc(/C=C/c3ccc(NC(=O)[C@@H]4CCCN4C(=O)Cc4cccc(N)c4)cc3)cc2)c1
InChIInChI=1S/C40H42N6O4/c41-31-7-1-5-29(23-31)25-37(47)45-21-3-9-35(45)39(49)43-33-17-13-27(14-18-33)11-12-28-15-19-34(20-16-28)44-40(50)36-10-4-22-46(36)38(48)26-30-6-2-8-32(42)24-30/h1-2,5-8,11-20,23-24,35-36H,3-4,9-10,21-22,25-26,41-42H2,(H,43,49)(H,44,50)/b12-11+/t35-,36-/m0/s1
InChIKeyREZJQAYCMHDUCZ-IMUNIZDTSA-N
MW670.81 g/mol
LogP5.37
Rot. Bonds10

About (2S)-1-[2-(3-aminophenyl)acetyl]-N-[4-[(E)-2-[4-[[(2S)-1-[2-(3-aminophenyl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide

(2S)-1-[2-(3-aminophenyl)acetyl]-N-[4-[(E)-2-[4-[[(2S)-1-[2-(3-aminophenyl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 149136388) has the molecular formula C40H42N6O4 and a molecular weight of 670.81 g/mol. Its IUPAC name is (2S)-1-[2-(3-aminophenyl)acetyl]-N-[4-[(E)-2-[4-[[(2S)-1-[2-(3-aminophenyl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-(3-aminophenyl)acetyl]-N-[4-[(E)-2-[4-[[(2S)-1-[2-(3-aminophenyl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
PubChem CID149136388
Molecular FormulaC40H42N6O4
Molecular Weight670.81 g/mol
Exact Mass670.33
IUPAC Name(2S)-1-[2-(3-aminophenyl)acetyl]-N-[4-[(E)-2-[4-[[(2S)-1-[2-(3-aminophenyl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
SMILESNc1cccc(CC(=O)N2CCC[C@H]2C(=O)Nc2ccc(/C=C/c3ccc(NC(=O)[C@@H]4CCCN4C(=O)Cc4cccc(N)c4)cc3)cc2)c1
InChIInChI=1S/C40H42N6O4/c41-31-7-1-5-29(23-31)25-37(47)45-21-3-9-35(45)39(49)43-33-17-13-27(14-18-33)11-12-28-15-19-34(20-16-28)44-40(50)36-10-4-22-46(36)38(48)26-30-6-2-8-32(42)24-30/h1-2,5-8,11-20,23-24,35-36H,3-4,9-10,21-22,25-26,41-42H2,(H,43,49)(H,44,50)/b12-11+/t35-,36-/m0/s1
InChIKeyREZJQAYCMHDUCZ-IMUNIZDTSA-N
XLogP5.37
TPSA150.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.81
LogP ≤ 55.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[2-(3-methylphenyl)acetyl]-N-[4-[(E)-2-[4-[[(2S)-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 58768846
(2R)-1-(2-phenylacetyl)-N-[4-[(E)-2-[4-[[(2R)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 53326825
(2S)-N-[4-[2-(4-benzamidophenyl)ethenyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 91593146
(2S)-N-[4-[(E)-2-(4-benzamidophenyl)ethenyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 58768832
(2S)-N-[4-[(E)-2-[4-[[(2S)-1-[2-(3-azidophenyl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 58768770
N-(4-methoxyphenyl)-1-[2-(3-methoxyphenyl)acetyl]pyrrolidine-2-carboxamide
CID 55965959
N-[4-[(E)-2-[4-[[(1R)-3-acetylcyclohexanecarbonyl]amino]phenyl]ethenyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 143367439
(2S)-1-(2-phenylacetyl)-N-[4-[(E)-2-[4-[[(2S)-2-[(2-phenylacetyl)amino]propanoyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 58768791
(2S)-1-(2-methylsulfanylacetyl)-N-[4-[(E)-2-[4-[[(2S)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 58768691
(2S)-1-acetyl-N-[4-[2-[4-[[(2S)-1-(2-pyridin-4-ylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 90752777
(2S)-1-(2-methoxyacetyl)-N-[4-[2-[4-[[(2S)-1-(2-methoxyacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 91589177
1-(2-phenylacetyl)-N-(3-piperidin-1-ylphenyl)pyrrolidine-2-carboxamide
CID 47727451

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(3-aminophenyl)acetyl]-N-[4-[(E)-2-[4-[[(2S)-1-[2-(3-aminophenyl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-(3-aminophenyl)acetyl]-N-[4-[(E)-2-[4-[[(2S)-1-[2-(3-aminophenyl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide (CID 149136388) is (2S)-1-[2-(3-aminophenyl)acetyl]-N-[4-[(E)-2-[4-[[(2S)-1-[2-(3-aminophenyl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-(3-aminophenyl)acetyl]-N-[4-[(E)-2-[4-[[(2S)-1-[2-(3-aminophenyl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-(3-aminophenyl)acetyl]-N-[4-[(E)-2-[4-[[(2S)-1-[2-(3-aminophenyl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide is Nc1cccc(CC(=O)N2CCC[C@H]2C(=O)Nc2ccc(/C=C/c3ccc(NC(=O)[C@@H]4CCCN4C(=O)Cc4cccc(N)c4)cc3)cc2)c1.
What is the InChIKey of (2S)-1-[2-(3-aminophenyl)acetyl]-N-[4-[(E)-2-[4-[[(2S)-1-[2-(3-aminophenyl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?
The InChIKey is REZJQAYCMHDUCZ-IMUNIZDTSA-N. The full InChI is InChI=1S/C40H42N6O4/c41-31-7-1-5-29(23-31)25-37(47)45-21-3-9-35(45)39(49)43-33-17-13-27(14-18-33)11-12-28-15-19-34(20-16-28)44-40(50)36-10-4-22-46(36)38(48)26-30-6-2-8-32(42)24-30/h1-2,5-8,11-20,23-24,35-36H,3-4,9-10,21-22,25-26,41-42H2,(H,43,49)(H,44,50)/b12-11+/t35-,36-/m0/s1.
What are the key properties of (2S)-1-[2-(3-aminophenyl)acetyl]-N-[4-[(E)-2-[4-[[(2S)-1-[2-(3-aminophenyl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?
(2S)-1-[2-(3-aminophenyl)acetyl]-N-[4-[(E)-2-[4-[[(2S)-1-[2-(3-aminophenyl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 670.81 g/mol, XLogP of 5.37, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(3-aminophenyl)acetyl]-N-[4-[(E)-2-[4-[[(2S)-1-[2-(3-aminophenyl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 149136388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).