(2R)-2-[(4S)-4-(2,4-dimethylphenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenyl-N-(2-pyridin-2-ylethyl)propanamide

C32H35N5O3 — CID 98404428

About (2R)-2-[(4S)-4-(2,4-dimethylphenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenyl-N-(2-pyridin-2-ylethyl)propanamide

(2R)-2-[(4S)-4-(2,4-dimethylphenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenyl-N-(2-pyridin-2-ylethyl)propanamide (PubChem CID 98404428) has the molecular formula C32H35N5O3 and a molecular weight of 537.66 g/mol. Its IUPAC name is (2R)-2-[(4S)-4-(2,4-dimethylphenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenyl-N-(2-pyridin-2-ylethyl)propanamide.

Molecular Properties

• Compound Name: (2R)-2-[(4S)-4-(2,4-dimethylphenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenyl-N-(2-pyridin-2-ylethyl)propanamide
• PubChem CID: 98404428
• Molecular Formula: C32H35N5O3
• Molecular Weight: 537.66 g/mol
• Exact Mass: 537.27
• IUPAC Name: (2R)-2-[(4S)-4-(2,4-dimethylphenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenyl-N-(2-pyridin-2-ylethyl)propanamide
• SMILES: CCN1C(=O)N[C@@H](c2ccc(C)cc2C)C2=C1CN([C@H](Cc1ccccc1)C(=O)NCCc1ccccn1)C2=O
• InChI: InChI=1S/C32H35N5O3/c1-4-36-27-20-37(31(39)28(27)29(35-32(36)40)25-14-13-21(2)18-22(25)3)26(19-23-10-6-5-7-11-23)30(38)34-17-15-24-12-8-9-16-33-24/h5-14,16,18,26,29H,4,15,17,19-20H2,1-3H3,(H,34,38)(H,35,40)/t26-,29+/m1/s1
• InChIKey: NXLQUKQACJGDEB-UHSQPCAPSA-N
• XLogP: 3.85
• TPSA: 94.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.66
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4S)-4-(2,4-dimethylphenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenyl-N-(2-pyridin-2-ylethyl)propanamide?

The IUPAC name of (2R)-2-[(4S)-4-(2,4-dimethylphenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenyl-N-(2-pyridin-2-ylethyl)propanamide (CID 98404428) is (2R)-2-[(4S)-4-(2,4-dimethylphenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenyl-N-(2-pyridin-2-ylethyl)propanamide.

What is the SMILES notation for (2R)-2-[(4S)-4-(2,4-dimethylphenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenyl-N-(2-pyridin-2-ylethyl)propanamide?

The canonical SMILES for (2R)-2-[(4S)-4-(2,4-dimethylphenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenyl-N-(2-pyridin-2-ylethyl)propanamide is CCN1C(=O)N[C@@H](c2ccc(C)cc2C)C2=C1CN([C@H](Cc1ccccc1)C(=O)NCCc1ccccn1)C2=O.

What is the InChIKey of (2R)-2-[(4S)-4-(2,4-dimethylphenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenyl-N-(2-pyridin-2-ylethyl)propanamide?

The InChIKey is NXLQUKQACJGDEB-UHSQPCAPSA-N. The full InChI is InChI=1S/C32H35N5O3/c1-4-36-27-20-37(31(39)28(27)29(35-32(36)40)25-14-13-21(2)18-22(25)3)26(19-23-10-6-5-7-11-23)30(38)34-17-15-24-12-8-9-16-33-24/h5-14,16,18,26,29H,4,15,17,19-20H2,1-3H3,(H,34,38)(H,35,40)/t26-,29+/m1/s1.

What are the key properties of (2R)-2-[(4S)-4-(2,4-dimethylphenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenyl-N-(2-pyridin-2-ylethyl)propanamide?

(2R)-2-[(4S)-4-(2,4-dimethylphenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenyl-N-(2-pyridin-2-ylethyl)propanamide has a molecular weight of 537.66 g/mol, XLogP of 3.85, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(4S)-4-(2,4-dimethylphenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenyl-N-(2-pyridin-2-ylethyl)propanamide is sourced from PubChem (CID 98404428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).