(2R)-1-[4-[[4-anilino-6-(ethylcarbamoylamino)pyridine-3-carbonyl]amino]phenyl]-2-tert-butylpyrrolidine-2-carboxylic acid

C30H36N6O4 — CID 129094720

About (2R)-1-[4-[[4-anilino-6-(ethylcarbamoylamino)pyridine-3-carbonyl]amino]phenyl]-2-tert-butylpyrrolidine-2-carboxylic acid

(2R)-1-[4-[[4-anilino-6-(ethylcarbamoylamino)pyridine-3-carbonyl]amino]phenyl]-2-tert-butylpyrrolidine-2-carboxylic acid (PubChem CID 129094720) has the molecular formula C30H36N6O4 and a molecular weight of 544.66 g/mol. Its IUPAC name is (2R)-1-[4-[[4-anilino-6-(ethylcarbamoylamino)pyridine-3-carbonyl]amino]phenyl]-2-tert-butylpyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R)-1-[4-[[4-anilino-6-(ethylcarbamoylamino)pyridine-3-carbonyl]amino]phenyl]-2-tert-butylpyrrolidine-2-carboxylic acid
• PubChem CID: 129094720
• Molecular Formula: C30H36N6O4
• Molecular Weight: 544.66 g/mol
• Exact Mass: 544.28
• IUPAC Name: (2R)-1-[4-[[4-anilino-6-(ethylcarbamoylamino)pyridine-3-carbonyl]amino]phenyl]-2-tert-butylpyrrolidine-2-carboxylic acid
• SMILES: CCNC(=O)Nc1cc(Nc2ccccc2)c(C(=O)Nc2ccc(N3CCC[C@]3(C(=O)O)C(C)(C)C)cc2)cn1
• InChI: InChI=1S/C30H36N6O4/c1-5-31-28(40)35-25-18-24(33-20-10-7-6-8-11-20)23(19-32-25)26(37)34-21-12-14-22(15-13-21)36-17-9-16-30(36,27(38)39)29(2,3)4/h6-8,10-15,18-19H,5,9,16-17H2,1-4H3,(H,34,37)(H,38,39)(H3,31,32,33,35,40)/t30-/m0/s1
• InChIKey: XVORXEUTMWMNLM-PMERELPUSA-N
• XLogP: 5.69
• TPSA: 135.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.66
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[[4-anilino-6-(ethylcarbamoylamino)pyridine-3-carbonyl]amino]phenyl]-2-tert-butylpyrrolidine-2-carboxylic acid?

The IUPAC name of (2R)-1-[4-[[4-anilino-6-(ethylcarbamoylamino)pyridine-3-carbonyl]amino]phenyl]-2-tert-butylpyrrolidine-2-carboxylic acid (CID 129094720) is (2R)-1-[4-[[4-anilino-6-(ethylcarbamoylamino)pyridine-3-carbonyl]amino]phenyl]-2-tert-butylpyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2R)-1-[4-[[4-anilino-6-(ethylcarbamoylamino)pyridine-3-carbonyl]amino]phenyl]-2-tert-butylpyrrolidine-2-carboxylic acid?

The canonical SMILES for (2R)-1-[4-[[4-anilino-6-(ethylcarbamoylamino)pyridine-3-carbonyl]amino]phenyl]-2-tert-butylpyrrolidine-2-carboxylic acid is CCNC(=O)Nc1cc(Nc2ccccc2)c(C(=O)Nc2ccc(N3CCC[C@]3(C(=O)O)C(C)(C)C)cc2)cn1.

What is the InChIKey of (2R)-1-[4-[[4-anilino-6-(ethylcarbamoylamino)pyridine-3-carbonyl]amino]phenyl]-2-tert-butylpyrrolidine-2-carboxylic acid?

The InChIKey is XVORXEUTMWMNLM-PMERELPUSA-N. The full InChI is InChI=1S/C30H36N6O4/c1-5-31-28(40)35-25-18-24(33-20-10-7-6-8-11-20)23(19-32-25)26(37)34-21-12-14-22(15-13-21)36-17-9-16-30(36,27(38)39)29(2,3)4/h6-8,10-15,18-19H,5,9,16-17H2,1-4H3,(H,34,37)(H,38,39)(H3,31,32,33,35,40)/t30-/m0/s1.

What are the key properties of (2R)-1-[4-[[4-anilino-6-(ethylcarbamoylamino)pyridine-3-carbonyl]amino]phenyl]-2-tert-butylpyrrolidine-2-carboxylic acid?

(2R)-1-[4-[[4-anilino-6-(ethylcarbamoylamino)pyridine-3-carbonyl]amino]phenyl]-2-tert-butylpyrrolidine-2-carboxylic acid has a molecular weight of 544.66 g/mol, XLogP of 5.69, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[4-[[4-anilino-6-(ethylcarbamoylamino)pyridine-3-carbonyl]amino]phenyl]-2-tert-butylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 129094720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).