(2S)-1-[2-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]benzoyl]pyrrolidine-2-carboxylic acid

C26H31N5O5 — CID 155562988

IUPAC(2S)-1-[2-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]benzoyl]pyrrolidine-2-carboxylic acid
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccccc2C(=O)N2CCC[C@H]2C(=O)O)c1=O
InChIInChI=1S/C26H31N5O5/c1-2-3-13-30-22(28-12-6-9-19(27)17-28)15-23(32)31(26(30)36)16-18-8-4-5-10-20(18)24(33)29-14-7-11-21(29)25(34)35/h4-5,8,10,15,19,21H,6-7,9,11-14,16-17,27H2,1H3,(H,34,35)/t19-,21+/m1/s1
InChIKeyIYSDQRNSXLDVBJ-CTNGQTDRSA-N
MW493.56 g/mol
LogP0.70
Rot. Bonds6

About (2S)-1-[2-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]benzoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 155562988) has the molecular formula C26H31N5O5 and a molecular weight of 493.56 g/mol. Its IUPAC name is (2S)-1-[2-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID155562988
Molecular FormulaC26H31N5O5
Molecular Weight493.56 g/mol
Exact Mass493.23
IUPAC Name(2S)-1-[2-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]benzoyl]pyrrolidine-2-carboxylic acid
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccccc2C(=O)N2CCC[C@H]2C(=O)O)c1=O
InChIInChI=1S/C26H31N5O5/c1-2-3-13-30-22(28-12-6-9-19(27)17-28)15-23(32)31(26(30)36)16-18-8-4-5-10-20(18)24(33)29-14-7-11-21(29)25(34)35/h4-5,8,10,15,19,21H,6-7,9,11-14,16-17,27H2,1H3,(H,34,35)/t19-,21+/m1/s1
InChIKeyIYSDQRNSXLDVBJ-CTNGQTDRSA-N
XLogP0.70
TPSA130.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]benzoyl]pyrrolidine-2-carboxylic acid (CID 155562988) is (2S)-1-[2-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]benzoyl]pyrrolidine-2-carboxylic acid is CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccccc2C(=O)N2CCC[C@H]2C(=O)O)c1=O.
What is the InChIKey of (2S)-1-[2-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is IYSDQRNSXLDVBJ-CTNGQTDRSA-N. The full InChI is InChI=1S/C26H31N5O5/c1-2-3-13-30-22(28-12-6-9-19(27)17-28)15-23(32)31(26(30)36)16-18-8-4-5-10-20(18)24(33)29-14-7-11-21(29)25(34)35/h4-5,8,10,15,19,21H,6-7,9,11-14,16-17,27H2,1H3,(H,34,35)/t19-,21+/m1/s1.
What are the key properties of (2S)-1-[2-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]benzoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 493.56 g/mol, XLogP of 0.70, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 155562988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).