2-[[[2-[[(2S)-1-[(2-methylsulfanylphenyl)methyl]pyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]acetic acid

C28H29N3O3S — CID 51354383

IUPAC2-[[[2-[[(2S)-1-[(2-methylsulfanylphenyl)methyl]pyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]acetic acid
SMILESCSc1ccccc1CN1CCC[C@H]1C(=O)Nc1ccccc1/C(=N/CC(=O)O)c1ccccc1
InChIInChI=1S/C28H29N3O3S/c1-35-25-16-8-5-12-21(25)19-31-17-9-15-24(31)28(34)30-23-14-7-6-13-22(23)27(29-18-26(32)33)20-10-3-2-4-11-20/h2-8,10-14,16,24H,9,15,17-19H2,1H3,(H,30,34)(H,32,33)/b29-27+/t24-/m0/s1
InChIKeyPYWSDFSBZXEXQG-ROBQPBDMSA-N
MW487.63 g/mol
LogP4.93
Rot. Bonds9

About 2-[[[2-[[(2S)-1-[(2-methylsulfanylphenyl)methyl]pyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]acetic acid

2-[[[2-[[(2S)-1-[(2-methylsulfanylphenyl)methyl]pyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]acetic acid (PubChem CID 51354383) has the molecular formula C28H29N3O3S and a molecular weight of 487.63 g/mol. Its IUPAC name is 2-[[[2-[[(2S)-1-[(2-methylsulfanylphenyl)methyl]pyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]acetic acid.

Molecular Properties

Compound Name2-[[[2-[[(2S)-1-[(2-methylsulfanylphenyl)methyl]pyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]acetic acid
PubChem CID51354383
Molecular FormulaC28H29N3O3S
Molecular Weight487.63 g/mol
Exact Mass487.19
IUPAC Name2-[[[2-[[(2S)-1-[(2-methylsulfanylphenyl)methyl]pyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]acetic acid
SMILESCSc1ccccc1CN1CCC[C@H]1C(=O)Nc1ccccc1/C(=N/CC(=O)O)c1ccccc1
InChIInChI=1S/C28H29N3O3S/c1-35-25-16-8-5-12-21(25)19-31-17-9-15-24(31)28(34)30-23-14-7-6-13-22(23)27(29-18-26(32)33)20-10-3-2-4-11-20/h2-8,10-14,16,24H,9,15,17-19H2,1H3,(H,30,34)(H,32,33)/b29-27+/t24-/m0/s1
InChIKeyPYWSDFSBZXEXQG-ROBQPBDMSA-N
XLogP4.93
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.63
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[[2-[[(2S)-1-[(2-methylsulfanylphenyl)methyl]pyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]acetic acid with MolForge

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Related Compounds

(2S)-N-(2-benzoylphenyl)-1-[(2-methylsulfanylphenyl)methyl]pyrrolidine-2-carboxamide
CID 51354096
1-benzyl-N-[2-(N-ethyl-C-phenylcarbonimidoyl)phenyl]pyrrolidine-2-carboxamide
CID 89270517
2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-methylphenyl]-phenylmethylidene]amino]acetic acid
CID 10907370
2-[[[2-[[[(2S)-1-[(2-methylsulfanylphenyl)methyl]pyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]acetate;nickel(2+)
CID 51354382
2-[[[2-[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]-5-chlorophenyl]-phenylmethylidene]amino]acetic acid
CID 24987704
(2R)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-(2-methylphenyl)propanoic acid
CID 101111237
(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
2-[[[2-[(1-benzylpyrrolidin-2-yl)methylamino]phenyl]-phenylmethylidene]amino]acetic acid
CID 140599504
(2R)-3-azido-2-[[[2-[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]propanoic acid
CID 58427268
bis(1-benzyl-N-[2-[N-(carboxymethyl)-C-phenylcarbonimidoyl]phenyl]pyrrolidine-2-carboximidate);nickel(2+)
CID 139211162
(2S)-2-[[[2-[(1-benzylpyrrolidine-2-carbonyl)amino]phenyl]-phenylmethylidene]amino]-3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 58427246

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-[[(2S)-1-[(2-methylsulfanylphenyl)methyl]pyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]acetic acid?
The IUPAC name of 2-[[[2-[[(2S)-1-[(2-methylsulfanylphenyl)methyl]pyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]acetic acid (CID 51354383) is 2-[[[2-[[(2S)-1-[(2-methylsulfanylphenyl)methyl]pyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]acetic acid.
What is the SMILES notation for 2-[[[2-[[(2S)-1-[(2-methylsulfanylphenyl)methyl]pyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]acetic acid?
The canonical SMILES for 2-[[[2-[[(2S)-1-[(2-methylsulfanylphenyl)methyl]pyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]acetic acid is CSc1ccccc1CN1CCC[C@H]1C(=O)Nc1ccccc1/C(=N/CC(=O)O)c1ccccc1.
What is the InChIKey of 2-[[[2-[[(2S)-1-[(2-methylsulfanylphenyl)methyl]pyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]acetic acid?
The InChIKey is PYWSDFSBZXEXQG-ROBQPBDMSA-N. The full InChI is InChI=1S/C28H29N3O3S/c1-35-25-16-8-5-12-21(25)19-31-17-9-15-24(31)28(34)30-23-14-7-6-13-22(23)27(29-18-26(32)33)20-10-3-2-4-11-20/h2-8,10-14,16,24H,9,15,17-19H2,1H3,(H,30,34)(H,32,33)/b29-27+/t24-/m0/s1.
What are the key properties of 2-[[[2-[[(2S)-1-[(2-methylsulfanylphenyl)methyl]pyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]acetic acid?
2-[[[2-[[(2S)-1-[(2-methylsulfanylphenyl)methyl]pyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]acetic acid has a molecular weight of 487.63 g/mol, XLogP of 4.93, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-[[(2S)-1-[(2-methylsulfanylphenyl)methyl]pyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]acetic acid is sourced from PubChem (CID 51354383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).