(2S)-1-[5-[4-(phenylcarbamoylamino)phenyl]pyrimidine-2-carbonyl]pyrrolidine-2-carboxylic acid

C23H21N5O4 — CID 71535353

IUPAC(2S)-1-[5-[4-(phenylcarbamoylamino)phenyl]pyrimidine-2-carbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(Nc1ccccc1)Nc1ccc(-c2cnc(C(=O)N3CCC[C@H]3C(=O)O)nc2)cc1
InChIInChI=1S/C23H21N5O4/c29-21(28-12-4-7-19(28)22(30)31)20-24-13-16(14-25-20)15-8-10-18(11-9-15)27-23(32)26-17-5-2-1-3-6-17/h1-3,5-6,8-11,13-14,19H,4,7,12H2,(H,30,31)(H2,26,27,32)/t19-/m0/s1
InChIKeyUBKUTXIILILPFK-IBGZPJMESA-N
MW431.45 g/mol
LogP3.48
Rot. Bonds5

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

(2S)-1-[5-[4-(phenylcarbamoylamino)phenyl]pyrimidine-2-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 71535353) has the molecular formula C23H21N5O4 and a molecular weight of 431.45 g/mol. Its IUPAC name is (2S)-1-[5-[4-(phenylcarbamoylamino)phenyl]pyrimidine-2-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[5-[4-(phenylcarbamoylamino)phenyl]pyrimidine-2-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID71535353
Molecular FormulaC23H21N5O4
Molecular Weight431.45 g/mol
Exact Mass431.16
IUPAC Name(2S)-1-[5-[4-(phenylcarbamoylamino)phenyl]pyrimidine-2-carbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(Nc1ccccc1)Nc1ccc(-c2cnc(C(=O)N3CCC[C@H]3C(=O)O)nc2)cc1
InChIInChI=1S/C23H21N5O4/c29-21(28-12-4-7-19(28)22(30)31)20-24-13-16(14-25-20)15-8-10-18(11-9-15)27-23(32)26-17-5-2-1-3-6-17/h1-3,5-6,8-11,13-14,19H,4,7,12H2,(H,30,31)(H2,26,27,32)/t19-/m0/s1
InChIKeyUBKUTXIILILPFK-IBGZPJMESA-N
XLogP3.48
TPSA124.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[5-[4-(phenylcarbamoylamino)phenyl]pyrimidine-2-carbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[5-[4-(phenylcarbamoylamino)phenyl]pyrimidine-2-carbonyl]pyrrolidine-2-carboxylic acid (CID 71535353) is (2S)-1-[5-[4-(phenylcarbamoylamino)phenyl]pyrimidine-2-carbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[5-[4-(phenylcarbamoylamino)phenyl]pyrimidine-2-carbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[5-[4-(phenylcarbamoylamino)phenyl]pyrimidine-2-carbonyl]pyrrolidine-2-carboxylic acid is O=C(Nc1ccccc1)Nc1ccc(-c2cnc(C(=O)N3CCC[C@H]3C(=O)O)nc2)cc1.
What is the InChIKey of (2S)-1-[5-[4-(phenylcarbamoylamino)phenyl]pyrimidine-2-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is UBKUTXIILILPFK-IBGZPJMESA-N. The full InChI is InChI=1S/C23H21N5O4/c29-21(28-12-4-7-19(28)22(30)31)20-24-13-16(14-25-20)15-8-10-18(11-9-15)27-23(32)26-17-5-2-1-3-6-17/h1-3,5-6,8-11,13-14,19H,4,7,12H2,(H,30,31)(H2,26,27,32)/t19-/m0/s1.
What are the key properties of (2S)-1-[5-[4-(phenylcarbamoylamino)phenyl]pyrimidine-2-carbonyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[5-[4-(phenylcarbamoylamino)phenyl]pyrimidine-2-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 431.45 g/mol, XLogP of 3.48, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[5-[4-(phenylcarbamoylamino)phenyl]pyrimidine-2-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 71535353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).