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

C24H28N4O4 — CID 71538986

IUPAC(2S)-1-[5-[4-(cyclohexylcarbamoylamino)phenyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(Nc1ccc(-c2ccc(C(=O)N3CCC[C@H]3C(=O)O)nc2)cc1)NC1CCCCC1
InChIInChI=1S/C24H28N4O4/c29-22(28-14-4-7-21(28)23(30)31)20-13-10-17(15-25-20)16-8-11-19(12-9-16)27-24(32)26-18-5-2-1-3-6-18/h8-13,15,18,21H,1-7,14H2,(H,30,31)(H2,26,27,32)/t21-/m0/s1
InChIKeyYRRILUJQAUDCJN-NRFANRHFSA-N
MW436.51 g/mol
LogP3.89
Rot. Bonds5

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

(2S)-1-[5-[4-(cyclohexylcarbamoylamino)phenyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 71538986) has the molecular formula C24H28N4O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is (2S)-1-[5-[4-(cyclohexylcarbamoylamino)phenyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[5-[4-(cyclohexylcarbamoylamino)phenyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID71538986
Molecular FormulaC24H28N4O4
Molecular Weight436.51 g/mol
Exact Mass436.21
IUPAC Name(2S)-1-[5-[4-(cyclohexylcarbamoylamino)phenyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(Nc1ccc(-c2ccc(C(=O)N3CCC[C@H]3C(=O)O)nc2)cc1)NC1CCCCC1
InChIInChI=1S/C24H28N4O4/c29-22(28-14-4-7-21(28)23(30)31)20-13-10-17(15-25-20)16-8-11-19(12-9-16)27-24(32)26-18-5-2-1-3-6-18/h8-13,15,18,21H,1-7,14H2,(H,30,31)(H2,26,27,32)/t21-/m0/s1
InChIKeyYRRILUJQAUDCJN-NRFANRHFSA-N
XLogP3.89
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[5-[4-(cyclohexylcarbamoylamino)phenyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[5-[4-(cyclohexylcarbamoylamino)phenyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid (CID 71538986) is (2S)-1-[5-[4-(cyclohexylcarbamoylamino)phenyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[5-[4-(cyclohexylcarbamoylamino)phenyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[5-[4-(cyclohexylcarbamoylamino)phenyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid is O=C(Nc1ccc(-c2ccc(C(=O)N3CCC[C@H]3C(=O)O)nc2)cc1)NC1CCCCC1.
What is the InChIKey of (2S)-1-[5-[4-(cyclohexylcarbamoylamino)phenyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is YRRILUJQAUDCJN-NRFANRHFSA-N. The full InChI is InChI=1S/C24H28N4O4/c29-22(28-14-4-7-21(28)23(30)31)20-13-10-17(15-25-20)16-8-11-19(12-9-16)27-24(32)26-18-5-2-1-3-6-18/h8-13,15,18,21H,1-7,14H2,(H,30,31)(H2,26,27,32)/t21-/m0/s1.
What are the key properties of (2S)-1-[5-[4-(cyclohexylcarbamoylamino)phenyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[5-[4-(cyclohexylcarbamoylamino)phenyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 436.51 g/mol, XLogP of 3.89, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[5-[4-(cyclohexylcarbamoylamino)phenyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 71538986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).