2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-methylphenyl]-phenylmethylidene]amino]acetic acid

C28H29N3O3 — CID 10907370

IUPAC2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-methylphenyl]-phenylmethylidene]amino]acetic acid
SMILESCc1ccc(/C(=N/CC(=O)O)c2ccccc2)c(NC(=O)[C@@H]2CCCN2Cc2ccccc2)c1
InChIInChI=1S/C28H29N3O3/c1-20-14-15-23(27(29-18-26(32)33)22-11-6-3-7-12-22)24(17-20)30-28(34)25-13-8-16-31(25)19-21-9-4-2-5-10-21/h2-7,9-12,14-15,17,25H,8,13,16,18-19H2,1H3,(H,30,34)(H,32,33)/b29-27+/t25-/m0/s1
InChIKeyVWLPFWUJRJFZHD-FNLQBEHQSA-N
MW455.56 g/mol
LogP4.52
Rot. Bonds8

About 2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-methylphenyl]-phenylmethylidene]amino]acetic acid

2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-methylphenyl]-phenylmethylidene]amino]acetic acid (PubChem CID 10907370) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is 2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-methylphenyl]-phenylmethylidene]amino]acetic acid.

Molecular Properties

Compound Name2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-methylphenyl]-phenylmethylidene]amino]acetic acid
PubChem CID10907370
Molecular FormulaC28H29N3O3
Molecular Weight455.56 g/mol
Exact Mass455.22
IUPAC Name2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-methylphenyl]-phenylmethylidene]amino]acetic acid
SMILESCc1ccc(/C(=N/CC(=O)O)c2ccccc2)c(NC(=O)[C@@H]2CCCN2Cc2ccccc2)c1
InChIInChI=1S/C28H29N3O3/c1-20-14-15-23(27(29-18-26(32)33)22-11-6-3-7-12-22)24(17-20)30-28(34)25-13-8-16-31(25)19-21-9-4-2-5-10-21/h2-7,9-12,14-15,17,25H,8,13,16,18-19H2,1H3,(H,30,34)(H,32,33)/b29-27+/t25-/m0/s1
InChIKeyVWLPFWUJRJFZHD-FNLQBEHQSA-N
XLogP4.52
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[[[2-[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]-5-chlorophenyl]-phenylmethylidene]amino]acetic acid
CID 24987704
(1-benzylpyrrolidine-2-carbonyl)-[2-[N-(carboxymethyl)-C-phenylcarbonimidoyl]-4-methylphenyl]azanide;nickel
CID 91653758
1-benzyl-N-[2-(N-ethyl-C-phenylcarbonimidoyl)phenyl]pyrrolidine-2-carboxamide
CID 89270517
2-[[[2-[[(2S)-1-[(2-methylsulfanylphenyl)methyl]pyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]acetic acid
CID 51354383
bis(1-benzyl-N-[2-[N-(carboxymethyl)-C-phenylcarbonimidoyl]phenyl]pyrrolidine-2-carboximidate);nickel(2+)
CID 139211162
2-[[[2-[(1-benzylpyrrolidin-2-yl)methylamino]phenyl]-phenylmethylidene]amino]acetic acid
CID 140599504
(2S)-N-(2-benzoylphenyl)-1-benzylpyrrolidine-2-carboxamide;2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]acetate;nickel(2+)
CID 164979649
N-(2-benzoylphenyl)-1-benzylpyrrolidine-2-carboxamide;hydrochloride
CID 138108901
(2R)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-(2-methylphenyl)propanoic acid
CID 101111237
(2R)-1-benzyl-N-(4-hydroxy-2-methylphenyl)pyrrolidine-2-carboxamide
CID 129392844
(2R)-1-benzyl-N-(2-hydroxyphenyl)pyrrolidine-2-carboxamide
CID 51861391
2-[[2-[2-[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]phenyl]methylideneamino]acetic acid
CID 150505610

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-methylphenyl]-phenylmethylidene]amino]acetic acid?
The IUPAC name of 2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-methylphenyl]-phenylmethylidene]amino]acetic acid (CID 10907370) is 2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-methylphenyl]-phenylmethylidene]amino]acetic acid.
What is the SMILES notation for 2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-methylphenyl]-phenylmethylidene]amino]acetic acid?
The canonical SMILES for 2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-methylphenyl]-phenylmethylidene]amino]acetic acid is Cc1ccc(/C(=N/CC(=O)O)c2ccccc2)c(NC(=O)[C@@H]2CCCN2Cc2ccccc2)c1.
What is the InChIKey of 2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-methylphenyl]-phenylmethylidene]amino]acetic acid?
The InChIKey is VWLPFWUJRJFZHD-FNLQBEHQSA-N. The full InChI is InChI=1S/C28H29N3O3/c1-20-14-15-23(27(29-18-26(32)33)22-11-6-3-7-12-22)24(17-20)30-28(34)25-13-8-16-31(25)19-21-9-4-2-5-10-21/h2-7,9-12,14-15,17,25H,8,13,16,18-19H2,1H3,(H,30,34)(H,32,33)/b29-27+/t25-/m0/s1.
What are the key properties of 2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-methylphenyl]-phenylmethylidene]amino]acetic acid?
2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-methylphenyl]-phenylmethylidene]amino]acetic acid has a molecular weight of 455.56 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-methylphenyl]-phenylmethylidene]amino]acetic acid is sourced from PubChem (CID 10907370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).