1-[4-[(3S)-3-(1-naphthalen-1-ylethylamino)pyrrolidin-1-yl]phenyl]-5-(oxomethylidene)pyrrolidine-3-carboxylic acid

C28H29N3O3 — CID 175139803

IUPAC1-[4-[(3S)-3-(1-naphthalen-1-ylethylamino)pyrrolidin-1-yl]phenyl]-5-(oxomethylidene)pyrrolidine-3-carboxylic acid
SMILESCC(N[C@H]1CCN(c2ccc(N3CC(C(=O)O)CC3=C=O)cc2)C1)c1cccc2ccccc12
InChIInChI=1S/C28H29N3O3/c1-19(26-8-4-6-20-5-2-3-7-27(20)26)29-22-13-14-30(17-22)23-9-11-24(12-10-23)31-16-21(28(33)34)15-25(31)18-32/h2-12,19,21-22,29H,13-17H2,1H3,(H,33,34)/t19?,21?,22-/m0/s1
InChIKeyAGHJHZOWIZKBGU-VTLFHKLASA-N
MW455.56 g/mol
LogP4.40
Rot. Bonds6

About 1-[4-[(3S)-3-(1-naphthalen-1-ylethylamino)pyrrolidin-1-yl]phenyl]-5-(oxomethylidene)pyrrolidine-3-carboxylic acid

1-[4-[(3S)-3-(1-naphthalen-1-ylethylamino)pyrrolidin-1-yl]phenyl]-5-(oxomethylidene)pyrrolidine-3-carboxylic acid (PubChem CID 175139803) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is 1-[4-[(3S)-3-(1-naphthalen-1-ylethylamino)pyrrolidin-1-yl]phenyl]-5-(oxomethylidene)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-[(3S)-3-(1-naphthalen-1-ylethylamino)pyrrolidin-1-yl]phenyl]-5-(oxomethylidene)pyrrolidine-3-carboxylic acid
PubChem CID175139803
Molecular FormulaC28H29N3O3
Molecular Weight455.56 g/mol
Exact Mass455.22
IUPAC Name1-[4-[(3S)-3-(1-naphthalen-1-ylethylamino)pyrrolidin-1-yl]phenyl]-5-(oxomethylidene)pyrrolidine-3-carboxylic acid
SMILESCC(N[C@H]1CCN(c2ccc(N3CC(C(=O)O)CC3=C=O)cc2)C1)c1cccc2ccccc12
InChIInChI=1S/C28H29N3O3/c1-19(26-8-4-6-20-5-2-3-7-27(20)26)29-22-13-14-30(17-22)23-9-11-24(12-10-23)31-16-21(28(33)34)15-25(31)18-32/h2-12,19,21-22,29H,13-17H2,1H3,(H,33,34)/t19?,21?,22-/m0/s1
InChIKeyAGHJHZOWIZKBGU-VTLFHKLASA-N
XLogP4.40
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 175139802
2-[[4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzoyl]amino]acetic acid
CID 67407591
N,N-dimethyl-4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzamide;hydrochloride
CID 67410917
2-[1-[4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]cyclopropyl]acetic acid
CID 175139277
1-[3-[[4-[(3R)-3-[[(1S)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzoyl]amino]propyl]piperidine-4-carboxylic acid
CID 134817165
ethyl 2-[4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]acetate
CID 150085574
2-[[3-[4-[(3S)-3-(1-naphthalen-1-ylethylamino)pyrrolidin-1-yl]phenyl]oxetan-3-yl]amino]acetic acid
CID 175150346
1-[2-fluoro-5-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]cyclopropane-1-carboxylic acid
CID 175144367
N,N-dimethyl-4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzamide;methane;N-methylmethanamine;4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzoic acid;4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzoyl chloride;sulfane;tetrahydrochloride
CID 159577773
N-(1-naphthalen-1-ylethyl)-1-pyrimidin-2-ylpyrrolidin-3-amine
CID 67408270
[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] 2-[4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]acetate
CID 142435734
tert-butyl (3S)-3-[[(1S)-1-naphthalen-1-ylethyl]amino]pyrrolidine-1-carboxylate
CID 175358217

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S)-3-(1-naphthalen-1-ylethylamino)pyrrolidin-1-yl]phenyl]-5-(oxomethylidene)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[4-[(3S)-3-(1-naphthalen-1-ylethylamino)pyrrolidin-1-yl]phenyl]-5-(oxomethylidene)pyrrolidine-3-carboxylic acid (CID 175139803) is 1-[4-[(3S)-3-(1-naphthalen-1-ylethylamino)pyrrolidin-1-yl]phenyl]-5-(oxomethylidene)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-[(3S)-3-(1-naphthalen-1-ylethylamino)pyrrolidin-1-yl]phenyl]-5-(oxomethylidene)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[4-[(3S)-3-(1-naphthalen-1-ylethylamino)pyrrolidin-1-yl]phenyl]-5-(oxomethylidene)pyrrolidine-3-carboxylic acid is CC(N[C@H]1CCN(c2ccc(N3CC(C(=O)O)CC3=C=O)cc2)C1)c1cccc2ccccc12.
What is the InChIKey of 1-[4-[(3S)-3-(1-naphthalen-1-ylethylamino)pyrrolidin-1-yl]phenyl]-5-(oxomethylidene)pyrrolidine-3-carboxylic acid?
The InChIKey is AGHJHZOWIZKBGU-VTLFHKLASA-N. The full InChI is InChI=1S/C28H29N3O3/c1-19(26-8-4-6-20-5-2-3-7-27(20)26)29-22-13-14-30(17-22)23-9-11-24(12-10-23)31-16-21(28(33)34)15-25(31)18-32/h2-12,19,21-22,29H,13-17H2,1H3,(H,33,34)/t19?,21?,22-/m0/s1.
What are the key properties of 1-[4-[(3S)-3-(1-naphthalen-1-ylethylamino)pyrrolidin-1-yl]phenyl]-5-(oxomethylidene)pyrrolidine-3-carboxylic acid?
1-[4-[(3S)-3-(1-naphthalen-1-ylethylamino)pyrrolidin-1-yl]phenyl]-5-(oxomethylidene)pyrrolidine-3-carboxylic acid has a molecular weight of 455.56 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3S)-3-(1-naphthalen-1-ylethylamino)pyrrolidin-1-yl]phenyl]-5-(oxomethylidene)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 175139803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).