(2S)-N-benzyl-N-[2-(dimethylamino)ethyl]-2-[(4S)-4-(2,4-dimethylphenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-methylpentanamide

C33H45N5O3 — CID 98406336

About (2S)-N-benzyl-N-[2-(dimethylamino)ethyl]-2-[(4S)-4-(2,4-dimethylphenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-methylpentanamide

(2S)-N-benzyl-N-[2-(dimethylamino)ethyl]-2-[(4S)-4-(2,4-dimethylphenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-methylpentanamide (PubChem CID 98406336) has the molecular formula C33H45N5O3 and a molecular weight of 559.76 g/mol. Its IUPAC name is (2S)-N-benzyl-N-[2-(dimethylamino)ethyl]-2-[(4S)-4-(2,4-dimethylphenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-N-benzyl-N-[2-(dimethylamino)ethyl]-2-[(4S)-4-(2,4-dimethylphenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-methylpentanamide
• PubChem CID: 98406336
• Molecular Formula: C33H45N5O3
• Molecular Weight: 559.76 g/mol
• Exact Mass: 559.35
• IUPAC Name: (2S)-N-benzyl-N-[2-(dimethylamino)ethyl]-2-[(4S)-4-(2,4-dimethylphenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-methylpentanamide
• SMILES: CCN1C(=O)N[C@@H](c2ccc(C)cc2C)C2=C1CN([C@@H](CC(C)C)C(=O)N(CCN(C)C)Cc1ccccc1)C2=O
• InChI: InChI=1S/C33H45N5O3/c1-8-37-28-21-38(32(40)29(28)30(34-33(37)41)26-15-14-23(4)19-24(26)5)27(18-22(2)3)31(39)36(17-16-35(6)7)20-25-12-10-9-11-13-25/h9-15,19,22,27,30H,8,16-18,20-21H2,1-7H3,(H,34,41)/t27-,30-/m0/s1
• InChIKey: ZRNVJYCBMOBCGE-FIBWVYCGSA-N
• XLogP: 4.49
• TPSA: 76.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.76
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-N-[2-(dimethylamino)ethyl]-2-[(4S)-4-(2,4-dimethylphenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-methylpentanamide?

The IUPAC name of (2S)-N-benzyl-N-[2-(dimethylamino)ethyl]-2-[(4S)-4-(2,4-dimethylphenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-methylpentanamide (CID 98406336) is (2S)-N-benzyl-N-[2-(dimethylamino)ethyl]-2-[(4S)-4-(2,4-dimethylphenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-methylpentanamide.

What is the SMILES notation for (2S)-N-benzyl-N-[2-(dimethylamino)ethyl]-2-[(4S)-4-(2,4-dimethylphenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-methylpentanamide?

The canonical SMILES for (2S)-N-benzyl-N-[2-(dimethylamino)ethyl]-2-[(4S)-4-(2,4-dimethylphenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-methylpentanamide is CCN1C(=O)N[C@@H](c2ccc(C)cc2C)C2=C1CN([C@@H](CC(C)C)C(=O)N(CCN(C)C)Cc1ccccc1)C2=O.

What is the InChIKey of (2S)-N-benzyl-N-[2-(dimethylamino)ethyl]-2-[(4S)-4-(2,4-dimethylphenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-methylpentanamide?

The InChIKey is ZRNVJYCBMOBCGE-FIBWVYCGSA-N. The full InChI is InChI=1S/C33H45N5O3/c1-8-37-28-21-38(32(40)29(28)30(34-33(37)41)26-15-14-23(4)19-24(26)5)27(18-22(2)3)31(39)36(17-16-35(6)7)20-25-12-10-9-11-13-25/h9-15,19,22,27,30H,8,16-18,20-21H2,1-7H3,(H,34,41)/t27-,30-/m0/s1.

What are the key properties of (2S)-N-benzyl-N-[2-(dimethylamino)ethyl]-2-[(4S)-4-(2,4-dimethylphenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-methylpentanamide?

(2S)-N-benzyl-N-[2-(dimethylamino)ethyl]-2-[(4S)-4-(2,4-dimethylphenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-methylpentanamide has a molecular weight of 559.76 g/mol, XLogP of 4.49, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-benzyl-N-[2-(dimethylamino)ethyl]-2-[(4S)-4-(2,4-dimethylphenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-methylpentanamide is sourced from PubChem (CID 98406336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).