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

C25H24N4O5 — CID 71534760

IUPAC(2S)-1-[5-[4-[(2-methoxyphenyl)carbamoylamino]phenyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(=O)N3CCC[C@H]3C(=O)O)nc2)cc1
InChIInChI=1S/C25H24N4O5/c1-34-22-7-3-2-5-19(22)28-25(33)27-18-11-8-16(9-12-18)17-10-13-20(26-15-17)23(30)29-14-4-6-21(29)24(31)32/h2-3,5,7-13,15,21H,4,6,14H2,1H3,(H,31,32)(H2,27,28,33)/t21-/m0/s1
InChIKeyPPMBWPKQVMWNSD-NRFANRHFSA-N
MW460.49 g/mol
LogP4.09
Rot. Bonds6

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

(2S)-1-[5-[4-[(2-methoxyphenyl)carbamoylamino]phenyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 71534760) has the molecular formula C25H24N4O5 and a molecular weight of 460.49 g/mol. Its IUPAC name is (2S)-1-[5-[4-[(2-methoxyphenyl)carbamoylamino]phenyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[5-[4-[(2-methoxyphenyl)carbamoylamino]phenyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID71534760
Molecular FormulaC25H24N4O5
Molecular Weight460.49 g/mol
Exact Mass460.17
IUPAC Name(2S)-1-[5-[4-[(2-methoxyphenyl)carbamoylamino]phenyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(=O)N3CCC[C@H]3C(=O)O)nc2)cc1
InChIInChI=1S/C25H24N4O5/c1-34-22-7-3-2-5-19(22)28-25(33)27-18-11-8-16(9-12-18)17-10-13-20(26-15-17)23(30)29-14-4-6-21(29)24(31)32/h2-3,5,7-13,15,21H,4,6,14H2,1H3,(H,31,32)(H2,27,28,33)/t21-/m0/s1
InChIKeyPPMBWPKQVMWNSD-NRFANRHFSA-N
XLogP4.09
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 54.09
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-[(2-methoxyphenyl)carbamoylamino]phenyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[5-[4-[(2-methoxyphenyl)carbamoylamino]phenyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid (CID 71534760) is (2S)-1-[5-[4-[(2-methoxyphenyl)carbamoylamino]phenyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[5-[4-[(2-methoxyphenyl)carbamoylamino]phenyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[5-[4-[(2-methoxyphenyl)carbamoylamino]phenyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid is COc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(=O)N3CCC[C@H]3C(=O)O)nc2)cc1.
What is the InChIKey of (2S)-1-[5-[4-[(2-methoxyphenyl)carbamoylamino]phenyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is PPMBWPKQVMWNSD-NRFANRHFSA-N. The full InChI is InChI=1S/C25H24N4O5/c1-34-22-7-3-2-5-19(22)28-25(33)27-18-11-8-16(9-12-18)17-10-13-20(26-15-17)23(30)29-14-4-6-21(29)24(31)32/h2-3,5,7-13,15,21H,4,6,14H2,1H3,(H,31,32)(H2,27,28,33)/t21-/m0/s1.
What are the key properties of (2S)-1-[5-[4-[(2-methoxyphenyl)carbamoylamino]phenyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[5-[4-[(2-methoxyphenyl)carbamoylamino]phenyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 460.49 g/mol, XLogP of 4.09, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[5-[4-[(2-methoxyphenyl)carbamoylamino]phenyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 71534760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).