(2S)-2-[(4S)-4-(4-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-methoxyphenyl)-3-phenylpropanamide

C29H27ClN4O4 — CID 98198003

About (2S)-2-[(4S)-4-(4-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-methoxyphenyl)-3-phenylpropanamide

(2S)-2-[(4S)-4-(4-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-methoxyphenyl)-3-phenylpropanamide (PubChem CID 98198003) has the molecular formula C29H27ClN4O4 and a molecular weight of 531.01 g/mol. Its IUPAC name is (2S)-2-[(4S)-4-(4-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-methoxyphenyl)-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[(4S)-4-(4-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-methoxyphenyl)-3-phenylpropanamide
• PubChem CID: 98198003
• Molecular Formula: C29H27ClN4O4
• Molecular Weight: 531.01 g/mol
• Exact Mass: 530.17
• IUPAC Name: (2S)-2-[(4S)-4-(4-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-methoxyphenyl)-3-phenylpropanamide
• SMILES: COc1ccc(NC(=O)[C@H](Cc2ccccc2)N2CC3=C(C2=O)[C@H](c2ccc(Cl)cc2)NC(=O)N3C)cc1
• InChI: InChI=1S/C29H27ClN4O4/c1-33-24-17-34(28(36)25(24)26(32-29(33)37)19-8-10-20(30)11-9-19)23(16-18-6-4-3-5-7-18)27(35)31-21-12-14-22(38-2)15-13-21/h3-15,23,26H,16-17H2,1-2H3,(H,31,35)(H,32,37)/t23-,26-/m0/s1
• InChIKey: VDUVAKCKTKJWCC-OZXSUGGESA-N
• XLogP: 4.39
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.01
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4S)-4-(4-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-methoxyphenyl)-3-phenylpropanamide?

The IUPAC name of (2S)-2-[(4S)-4-(4-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-methoxyphenyl)-3-phenylpropanamide (CID 98198003) is (2S)-2-[(4S)-4-(4-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-methoxyphenyl)-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-[(4S)-4-(4-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-methoxyphenyl)-3-phenylpropanamide?

The canonical SMILES for (2S)-2-[(4S)-4-(4-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-methoxyphenyl)-3-phenylpropanamide is COc1ccc(NC(=O)[C@H](Cc2ccccc2)N2CC3=C(C2=O)[C@H](c2ccc(Cl)cc2)NC(=O)N3C)cc1.

What is the InChIKey of (2S)-2-[(4S)-4-(4-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-methoxyphenyl)-3-phenylpropanamide?

The InChIKey is VDUVAKCKTKJWCC-OZXSUGGESA-N. The full InChI is InChI=1S/C29H27ClN4O4/c1-33-24-17-34(28(36)25(24)26(32-29(33)37)19-8-10-20(30)11-9-19)23(16-18-6-4-3-5-7-18)27(35)31-21-12-14-22(38-2)15-13-21/h3-15,23,26H,16-17H2,1-2H3,(H,31,35)(H,32,37)/t23-,26-/m0/s1.

What are the key properties of (2S)-2-[(4S)-4-(4-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-methoxyphenyl)-3-phenylpropanamide?

(2S)-2-[(4S)-4-(4-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-methoxyphenyl)-3-phenylpropanamide has a molecular weight of 531.01 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4S)-4-(4-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-methoxyphenyl)-3-phenylpropanamide is sourced from PubChem (CID 98198003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).