(2S)-1-[5-[4-(butylcarbamoylamino)phenyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid

C22H26N4O4 — CID 71538987

IUPAC(2S)-1-[5-[4-(butylcarbamoylamino)phenyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCCCCNC(=O)Nc1ccc(-c2ccc(C(=O)N3CCC[C@H]3C(=O)O)nc2)cc1
InChIInChI=1S/C22H26N4O4/c1-2-3-12-23-22(30)25-17-9-6-15(7-10-17)16-8-11-18(24-14-16)20(27)26-13-4-5-19(26)21(28)29/h6-11,14,19H,2-5,12-13H2,1H3,(H,28,29)(H2,23,25,30)/t19-/m0/s1
InChIKeyGLACAQVIGYOTGS-IBGZPJMESA-N
MW410.47 g/mol
LogP3.36
Rot. Bonds7

About (2S)-1-[5-[4-(butylcarbamoylamino)phenyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid

(2S)-1-[5-[4-(butylcarbamoylamino)phenyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 71538987) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is (2S)-1-[5-[4-(butylcarbamoylamino)phenyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[5-[4-(butylcarbamoylamino)phenyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID71538987
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Name(2S)-1-[5-[4-(butylcarbamoylamino)phenyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCCCCNC(=O)Nc1ccc(-c2ccc(C(=O)N3CCC[C@H]3C(=O)O)nc2)cc1
InChIInChI=1S/C22H26N4O4/c1-2-3-12-23-22(30)25-17-9-6-15(7-10-17)16-8-11-18(24-14-16)20(27)26-13-4-5-19(26)21(28)29/h6-11,14,19H,2-5,12-13H2,1H3,(H,28,29)(H2,23,25,30)/t19-/m0/s1
InChIKeyGLACAQVIGYOTGS-IBGZPJMESA-N
XLogP3.36
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[5-[4-(butylcarbamoylamino)phenyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[5-[4-(butylcarbamoylamino)phenyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid (CID 71538987) is (2S)-1-[5-[4-(butylcarbamoylamino)phenyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[5-[4-(butylcarbamoylamino)phenyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[5-[4-(butylcarbamoylamino)phenyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid is CCCCNC(=O)Nc1ccc(-c2ccc(C(=O)N3CCC[C@H]3C(=O)O)nc2)cc1.
What is the InChIKey of (2S)-1-[5-[4-(butylcarbamoylamino)phenyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is GLACAQVIGYOTGS-IBGZPJMESA-N. The full InChI is InChI=1S/C22H26N4O4/c1-2-3-12-23-22(30)25-17-9-6-15(7-10-17)16-8-11-18(24-14-16)20(27)26-13-4-5-19(26)21(28)29/h6-11,14,19H,2-5,12-13H2,1H3,(H,28,29)(H2,23,25,30)/t19-/m0/s1.
What are the key properties of (2S)-1-[5-[4-(butylcarbamoylamino)phenyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[5-[4-(butylcarbamoylamino)phenyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 410.47 g/mol, XLogP of 3.36, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[5-[4-(butylcarbamoylamino)phenyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 71538987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).