CID 53495893

C19H25N2O4Se — CID 53495893

IUPAC—
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)C[Se]
InChIInChI=1S/C19H25N2O4Se/c1-13(12-26)18(23)21-10-6-9-16(21)17(22)20-15(19(24)25-2)11-14-7-4-3-5-8-14/h3-5,7-8,13,15-16H,6,9-12H2,1-2H3,(H,20,22)/t13-,15+,16+/m1/s1
InChIKeyABFXLYJBVUDXET-KBMXLJTQSA-N
MW424.38 g/mol
LogP1.10
Rot. Bonds7

About CID 53495893

CID 53495893 (PubChem CID 53495893) has the molecular formula C19H25N2O4Se and a molecular weight of 424.38 g/mol.

Molecular Properties

Compound NameCID 53495893
PubChem CID53495893
Molecular FormulaC19H25N2O4Se
Molecular Weight424.38 g/mol
Exact Mass425.10
IUPAC Name—
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)C[Se]
InChIInChI=1S/C19H25N2O4Se/c1-13(12-26)18(23)21-10-6-9-16(21)17(22)20-15(19(24)25-2)11-14-7-4-3-5-8-14/h3-5,7-8,13,15-16H,6,9-12H2,1-2H3,(H,20,22)/t13-,15+,16+/m1/s1
InChIKeyABFXLYJBVUDXET-KBMXLJTQSA-N
XLogP1.10
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.38
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[[(2S)-1-[(2S)-3-[[(2S)-3-[(2S)-2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
CID 53496041
methyl (2S)-2-[[(2R)-1-[(2S)-2-aminobutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
CID 167596044
tert-butyl 2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 4527733
(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 11902969
methyl 4-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate
CID 5487372
tert-butyl (2S)-2-[[(2S)-1-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 131713718
(2S)-1-acetyl-N-[(2S)-1-[(2S)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 71401022
(2S)-2-[[(2S)-1-[3-[(2-amino-2-carboxyethyl)disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 54461429
2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 18238397
2-[[1-[2-(2-aminopropanoylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 21480374
2-[[(2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 163053225
tert-butyl (2S)-2-[[(2S)-1-(2-methoxy-2-oxoacetyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
CID 10046806

Frequently Asked Questions

What is the IUPAC name of CID 53495893?
The IUPAC name of CID 53495893 (CID 53495893) is not available.
What is the SMILES notation for CID 53495893?
The canonical SMILES for CID 53495893 is COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)C[Se].
What is the InChIKey of CID 53495893?
The InChIKey is ABFXLYJBVUDXET-KBMXLJTQSA-N. The full InChI is InChI=1S/C19H25N2O4Se/c1-13(12-26)18(23)21-10-6-9-16(21)17(22)20-15(19(24)25-2)11-14-7-4-3-5-8-14/h3-5,7-8,13,15-16H,6,9-12H2,1-2H3,(H,20,22)/t13-,15+,16+/m1/s1.
What are the key properties of CID 53495893?
CID 53495893 has a molecular weight of 424.38 g/mol, XLogP of 1.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 53495893 is sourced from PubChem (CID 53495893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).