2-[[2-[2-[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]phenyl]methylideneamino]acetic acid

C27H27N3O3 — CID 150505610

IUPAC2-[[2-[2-[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]phenyl]methylideneamino]acetic acid
SMILESO=C(O)C/N=C/c1ccccc1-c1ccccc1NC(=O)[C@H]1CCCN1Cc1ccccc1
InChIInChI=1S/C27H27N3O3/c31-26(32)18-28-17-21-11-4-5-12-22(21)23-13-6-7-14-24(23)29-27(33)25-15-8-16-30(25)19-20-9-2-1-3-10-20/h1-7,9-14,17,25H,8,15-16,18-19H2,(H,29,33)(H,31,32)/b28-17+/t25-/m1/s1
InChIKeyHYSYIYVBXPNYNI-GLYRRZRCSA-N
MW441.53 g/mol
LogP4.46
Rot. Bonds8

About 2-[[2-[2-[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]phenyl]methylideneamino]acetic acid

2-[[2-[2-[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]phenyl]methylideneamino]acetic acid (PubChem CID 150505610) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is 2-[[2-[2-[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]phenyl]methylideneamino]acetic acid.

Molecular Properties

Compound Name2-[[2-[2-[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]phenyl]methylideneamino]acetic acid
PubChem CID150505610
Molecular FormulaC27H27N3O3
Molecular Weight441.53 g/mol
Exact Mass441.21
IUPAC Name2-[[2-[2-[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]phenyl]methylideneamino]acetic acid
SMILESO=C(O)C/N=C/c1ccccc1-c1ccccc1NC(=O)[C@H]1CCCN1Cc1ccccc1
InChIInChI=1S/C27H27N3O3/c31-26(32)18-28-17-21-11-4-5-12-22(21)23-13-6-7-14-24(23)29-27(33)25-15-8-16-30(25)19-20-9-2-1-3-10-20/h1-7,9-14,17,25H,8,15-16,18-19H2,(H,29,33)(H,31,32)/b28-17+/t25-/m1/s1
InChIKeyHYSYIYVBXPNYNI-GLYRRZRCSA-N
XLogP4.46
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 54.46
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

(2R)-1-benzyl-N-(2-hydroxyphenyl)pyrrolidine-2-carboxamide
CID 51861391
N-(2-benzoylphenyl)-1-benzylpyrrolidine-2-carboxamide;hydrochloride
CID 138108901
2-[[[2-[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]-5-chlorophenyl]-phenylmethylidene]amino]acetic acid
CID 24987704
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
(2R)-1-benzyl-N-(4-hydroxy-2-methylphenyl)pyrrolidine-2-carboxamide
CID 129392844
1-benzyl-N-[4-(diethylamino)phenyl]pyrrolidine-2-carboxamide
CID 60563181
3-[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]benzoic acid
CID 97337283
4-[[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]methyl]benzoic acid
CID 124703936
1-(1-benzylpyrrolidin-2-yl)-2,2-dimethylpropan-1-one
CID 70799307
methyl 1-benzylpyrrolidine-2-carboxylate
CID 562947
(1-benzylpyrrolidin-2-yl)-pyrrolidin-1-ylmethanone
CID 23282646

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]phenyl]methylideneamino]acetic acid?
The IUPAC name of 2-[[2-[2-[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]phenyl]methylideneamino]acetic acid (CID 150505610) is 2-[[2-[2-[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]phenyl]methylideneamino]acetic acid.
What is the SMILES notation for 2-[[2-[2-[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]phenyl]methylideneamino]acetic acid?
The canonical SMILES for 2-[[2-[2-[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]phenyl]methylideneamino]acetic acid is O=C(O)C/N=C/c1ccccc1-c1ccccc1NC(=O)[C@H]1CCCN1Cc1ccccc1.
What is the InChIKey of 2-[[2-[2-[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]phenyl]methylideneamino]acetic acid?
The InChIKey is HYSYIYVBXPNYNI-GLYRRZRCSA-N. The full InChI is InChI=1S/C27H27N3O3/c31-26(32)18-28-17-21-11-4-5-12-22(21)23-13-6-7-14-24(23)29-27(33)25-15-8-16-30(25)19-20-9-2-1-3-10-20/h1-7,9-14,17,25H,8,15-16,18-19H2,(H,29,33)(H,31,32)/b28-17+/t25-/m1/s1.
What are the key properties of 2-[[2-[2-[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]phenyl]methylideneamino]acetic acid?
2-[[2-[2-[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]phenyl]methylideneamino]acetic acid has a molecular weight of 441.53 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]phenyl]methylideneamino]acetic acid is sourced from PubChem (CID 150505610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).