2-[[[2-[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]-5-chlorophenyl]-phenylmethylidene]amino]acetic acid

C27H26ClN3O3 — CID 24987704

IUPAC2-[[[2-[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]-5-chlorophenyl]-phenylmethylidene]amino]acetic acid
SMILESO=C(O)C/N=C(\c1ccccc1)c1cc(Cl)ccc1NC(=O)[C@H]1CCCN1Cc1ccccc1
InChIInChI=1S/C27H26ClN3O3/c28-21-13-14-23(22(16-21)26(29-17-25(32)33)20-10-5-2-6-11-20)30-27(34)24-12-7-15-31(24)18-19-8-3-1-4-9-19/h1-6,8-11,13-14,16,24H,7,12,15,17-18H2,(H,30,34)(H,32,33)/b29-26+/t24-/m1/s1
InChIKeyHPQAVPKOKOQSGI-WCWATDFMSA-N
MW475.98 g/mol
LogP4.87
Rot. Bonds8

About 2-[[[2-[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]-5-chlorophenyl]-phenylmethylidene]amino]acetic acid

2-[[[2-[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]-5-chlorophenyl]-phenylmethylidene]amino]acetic acid (PubChem CID 24987704) has the molecular formula C27H26ClN3O3 and a molecular weight of 475.98 g/mol. Its IUPAC name is 2-[[[2-[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]-5-chlorophenyl]-phenylmethylidene]amino]acetic acid.

Molecular Properties

Compound Name2-[[[2-[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]-5-chlorophenyl]-phenylmethylidene]amino]acetic acid
PubChem CID24987704
Molecular FormulaC27H26ClN3O3
Molecular Weight475.98 g/mol
Exact Mass475.17
IUPAC Name2-[[[2-[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]-5-chlorophenyl]-phenylmethylidene]amino]acetic acid
SMILESO=C(O)C/N=C(\c1ccccc1)c1cc(Cl)ccc1NC(=O)[C@H]1CCCN1Cc1ccccc1
InChIInChI=1S/C27H26ClN3O3/c28-21-13-14-23(22(16-21)26(29-17-25(32)33)20-10-5-2-6-11-20)30-27(34)24-12-7-15-31(24)18-19-8-3-1-4-9-19/h1-6,8-11,13-14,16,24H,7,12,15,17-18H2,(H,30,34)(H,32,33)/b29-26+/t24-/m1/s1
InChIKeyHPQAVPKOKOQSGI-WCWATDFMSA-N
XLogP4.87
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.98
LogP ≤ 54.87
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-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-methylphenyl]-phenylmethylidene]amino]acetic acid
CID 10907370
1-benzyl-N-[2-(N-ethyl-C-phenylcarbonimidoyl)phenyl]pyrrolidine-2-carboxamide
CID 89270517
2-[[[2-[(2S)-1-benzylpyrrolidine-2-carbonyl]azanidyl-5-chlorophenyl]-phenylmethylidene]amino]acetate;nickel(3+)
CID 155291090
2-[[[2-[[(2S)-1-[(2-methylsulfanylphenyl)methyl]pyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]acetic acid
CID 51354383
(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
bis(1-benzyl-N-[2-[N-(carboxymethyl)-C-phenylcarbonimidoyl]phenyl]pyrrolidine-2-carboximidate);nickel(2+)
CID 139211162
2-[[2-[2-[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]phenyl]methylideneamino]acetic acid
CID 150505610
(1-benzylpyrrolidine-2-carbonyl)-[2-[N-(carboxymethyl)-C-phenylcarbonimidoyl]-4-methylphenyl]azanide;nickel
CID 91653758
2-[[[2-[(1-benzylpyrrolidin-2-yl)methylamino]phenyl]-phenylmethylidene]amino]acetic acid
CID 140599504
(2R)-1-benzyl-N-(4-hydroxy-2-methylphenyl)pyrrolidine-2-carboxamide
CID 129392844
(2R)-1-benzyl-N-(2-hydroxyphenyl)pyrrolidine-2-carboxamide
CID 51861391

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]-5-chlorophenyl]-phenylmethylidene]amino]acetic acid?
The IUPAC name of 2-[[[2-[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]-5-chlorophenyl]-phenylmethylidene]amino]acetic acid (CID 24987704) is 2-[[[2-[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]-5-chlorophenyl]-phenylmethylidene]amino]acetic acid.
What is the SMILES notation for 2-[[[2-[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]-5-chlorophenyl]-phenylmethylidene]amino]acetic acid?
The canonical SMILES for 2-[[[2-[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]-5-chlorophenyl]-phenylmethylidene]amino]acetic acid is O=C(O)C/N=C(\c1ccccc1)c1cc(Cl)ccc1NC(=O)[C@H]1CCCN1Cc1ccccc1.
What is the InChIKey of 2-[[[2-[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]-5-chlorophenyl]-phenylmethylidene]amino]acetic acid?
The InChIKey is HPQAVPKOKOQSGI-WCWATDFMSA-N. The full InChI is InChI=1S/C27H26ClN3O3/c28-21-13-14-23(22(16-21)26(29-17-25(32)33)20-10-5-2-6-11-20)30-27(34)24-12-7-15-31(24)18-19-8-3-1-4-9-19/h1-6,8-11,13-14,16,24H,7,12,15,17-18H2,(H,30,34)(H,32,33)/b29-26+/t24-/m1/s1.
What are the key properties of 2-[[[2-[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]-5-chlorophenyl]-phenylmethylidene]amino]acetic acid?
2-[[[2-[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]-5-chlorophenyl]-phenylmethylidene]amino]acetic acid has a molecular weight of 475.98 g/mol, XLogP of 4.87, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]-5-chlorophenyl]-phenylmethylidene]amino]acetic acid is sourced from PubChem (CID 24987704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).