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

C29H34N4O4 — CID 93134605

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

(2S)-2-[(4R)-1-ethyl-4-(3-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[[(2S)-oxolan-2-yl]methyl]-3-phenylpropanamide (PubChem CID 93134605) has the molecular formula C29H34N4O4 and a molecular weight of 502.62 g/mol. Its IUPAC name is (2S)-2-[(4R)-1-ethyl-4-(3-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[[(2S)-oxolan-2-yl]methyl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[(4R)-1-ethyl-4-(3-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[[(2S)-oxolan-2-yl]methyl]-3-phenylpropanamide
• PubChem CID: 93134605
• Molecular Formula: C29H34N4O4
• Molecular Weight: 502.62 g/mol
• Exact Mass: 502.26
• IUPAC Name: (2S)-2-[(4R)-1-ethyl-4-(3-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[[(2S)-oxolan-2-yl]methyl]-3-phenylpropanamide
• SMILES: CCN1C(=O)N[C@H](c2cccc(C)c2)C2=C1CN([C@@H](Cc1ccccc1)C(=O)NC[C@@H]1CCCO1)C2=O
• InChI: InChI=1S/C29H34N4O4/c1-3-32-24-18-33(28(35)25(24)26(31-29(32)36)21-12-7-9-19(2)15-21)23(16-20-10-5-4-6-11-20)27(34)30-17-22-13-8-14-37-22/h4-7,9-12,15,22-23,26H,3,8,13-14,16-18H2,1-2H3,(H,30,34)(H,31,36)/t22-,23-,26+/m0/s1
• InChIKey: AGJAHZGDLZAKDM-JCYRPKCISA-N
• XLogP: 3.08
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.62
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[(4R)-1-ethyl-4-(3-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[[(2S)-oxolan-2-yl]methyl]-3-phenylpropanamide (CID 93134605) is (2S)-2-[(4R)-1-ethyl-4-(3-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[[(2S)-oxolan-2-yl]methyl]-3-phenylpropanamide.

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

The canonical SMILES for (2S)-2-[(4R)-1-ethyl-4-(3-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[[(2S)-oxolan-2-yl]methyl]-3-phenylpropanamide is CCN1C(=O)N[C@H](c2cccc(C)c2)C2=C1CN([C@@H](Cc1ccccc1)C(=O)NC[C@@H]1CCCO1)C2=O.

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

The InChIKey is AGJAHZGDLZAKDM-JCYRPKCISA-N. The full InChI is InChI=1S/C29H34N4O4/c1-3-32-24-18-33(28(35)25(24)26(31-29(32)36)21-12-7-9-19(2)15-21)23(16-20-10-5-4-6-11-20)27(34)30-17-22-13-8-14-37-22/h4-7,9-12,15,22-23,26H,3,8,13-14,16-18H2,1-2H3,(H,30,34)(H,31,36)/t22-,23-,26+/m0/s1.

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

(2S)-2-[(4R)-1-ethyl-4-(3-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[[(2S)-oxolan-2-yl]methyl]-3-phenylpropanamide has a molecular weight of 502.62 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4R)-1-ethyl-4-(3-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[[(2S)-oxolan-2-yl]methyl]-3-phenylpropanamide is sourced from PubChem (CID 93134605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).