(2R)-3-azido-2-[[[2-[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]propanoic acid

C28H28N6O3 — CID 58427268

IUPAC(2R)-3-azido-2-[[[2-[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]propanoic acid
SMILES[N-]=[N+]=NC[C@@H](/N=C(\c1ccccc1)c1ccccc1NC(=O)[C@H]1CCCN1Cc1ccccc1)C(=O)O
InChIInChI=1S/C28H28N6O3/c29-33-30-18-24(28(36)37)31-26(21-12-5-2-6-13-21)22-14-7-8-15-23(22)32-27(35)25-16-9-17-34(25)19-20-10-3-1-4-11-20/h1-8,10-15,24-25H,9,16-19H2,(H,32,35)(H,36,37)/b31-26+/t24-,25-/m1/s1
InChIKeyAGRVHAUTVGBPBU-DFNPCSNQSA-N
MW496.57 g/mol
LogP4.89
Rot. Bonds10

About (2R)-3-azido-2-[[[2-[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]propanoic acid

(2R)-3-azido-2-[[[2-[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]propanoic acid (PubChem CID 58427268) has the molecular formula C28H28N6O3 and a molecular weight of 496.57 g/mol. Its IUPAC name is (2R)-3-azido-2-[[[2-[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-azido-2-[[[2-[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]propanoic acid
PubChem CID58427268
Molecular FormulaC28H28N6O3
Molecular Weight496.57 g/mol
Exact Mass496.22
IUPAC Name(2R)-3-azido-2-[[[2-[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]propanoic acid
SMILES[N-]=[N+]=NC[C@@H](/N=C(\c1ccccc1)c1ccccc1NC(=O)[C@H]1CCCN1Cc1ccccc1)C(=O)O
InChIInChI=1S/C28H28N6O3/c29-33-30-18-24(28(36)37)31-26(21-12-5-2-6-13-21)22-14-7-8-15-23(22)32-27(35)25-16-9-17-34(25)19-20-10-3-1-4-11-20/h1-8,10-15,24-25H,9,16-19H2,(H,32,35)(H,36,37)/b31-26+/t24-,25-/m1/s1
InChIKeyAGRVHAUTVGBPBU-DFNPCSNQSA-N
XLogP4.89
TPSA130.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-(2-methylphenyl)propanoic acid
CID 101111237
1-benzyl-N-[2-(N-ethyl-C-phenylcarbonimidoyl)phenyl]pyrrolidine-2-carboxamide
CID 89270517
N-(2-benzoylphenyl)-1-benzylpyrrolidine-2-carboxamide;hydrochloride
CID 138108901
(2S)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-(6,7-dichloro-3H-inden-1-yl)propanoic acid
CID 160651560
(2S,3S)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-hydroxy-3-[2-(trifluoromethyl)phenyl]propanoic acid
CID 10394714
[2-[N-[(1S)-5-azido-1-carboxypentyl]-C-phenylcarbonimidoyl]phenyl]-[(2R)-1-benzylpyrrolidine-2-carbonyl]azanide;nickel(2+)
CID 140747013
(2S,3R)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 25135751
(2S,3S)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-5-ethoxy-5-oxo-3-(trifluoromethyl)pentanoic acid
CID 10952474
(2R,3S)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-hydroxy-3-(3,4,5-trimethoxyphenyl)propanoic acid
CID 11765246
(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
(2S,3R)-2-[[[2-[(1-benzylpyrrolidine-2-carbonyl)amino]phenyl]-phenylmethylidene]amino]-3-hydroxy-3-(2-methoxy-1,3-benzodioxol-5-yl)propanoic acid
CID 155639771
2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-methylphenyl]-phenylmethylidene]amino]acetic acid
CID 10907370

Frequently Asked Questions

What is the IUPAC name of (2R)-3-azido-2-[[[2-[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]propanoic acid?
The IUPAC name of (2R)-3-azido-2-[[[2-[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]propanoic acid (CID 58427268) is (2R)-3-azido-2-[[[2-[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]propanoic acid.
What is the SMILES notation for (2R)-3-azido-2-[[[2-[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]propanoic acid?
The canonical SMILES for (2R)-3-azido-2-[[[2-[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]propanoic acid is [N-]=[N+]=NC[C@@H](/N=C(\c1ccccc1)c1ccccc1NC(=O)[C@H]1CCCN1Cc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-3-azido-2-[[[2-[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]propanoic acid?
The InChIKey is AGRVHAUTVGBPBU-DFNPCSNQSA-N. The full InChI is InChI=1S/C28H28N6O3/c29-33-30-18-24(28(36)37)31-26(21-12-5-2-6-13-21)22-14-7-8-15-23(22)32-27(35)25-16-9-17-34(25)19-20-10-3-1-4-11-20/h1-8,10-15,24-25H,9,16-19H2,(H,32,35)(H,36,37)/b31-26+/t24-,25-/m1/s1.
What are the key properties of (2R)-3-azido-2-[[[2-[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]propanoic acid?
(2R)-3-azido-2-[[[2-[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]propanoic acid has a molecular weight of 496.57 g/mol, XLogP of 4.89, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-azido-2-[[[2-[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]propanoic acid is sourced from PubChem (CID 58427268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).