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

C35H40N4O4 — CID 98197690

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

(2S)-2-[(4R)-1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-methyl-N-(3-phenylpropyl)pentanamide (PubChem CID 98197690) has the molecular formula C35H40N4O4 and a molecular weight of 580.73 g/mol. Its IUPAC name is (2S)-2-[(4R)-1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-methyl-N-(3-phenylpropyl)pentanamide.

Molecular Properties

• Compound Name: (2S)-2-[(4R)-1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-methyl-N-(3-phenylpropyl)pentanamide
• PubChem CID: 98197690
• Molecular Formula: C35H40N4O4
• Molecular Weight: 580.73 g/mol
• Exact Mass: 580.30
• IUPAC Name: (2S)-2-[(4R)-1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-methyl-N-(3-phenylpropyl)pentanamide
• SMILES: CCN1C(=O)N[C@H](c2cccc(Oc3ccccc3)c2)C2=C1CN([C@@H](CC(C)C)C(=O)NCCCc1ccccc1)C2=O
• InChI: InChI=1S/C35H40N4O4/c1-4-38-30-23-39(29(21-24(2)3)33(40)36-20-12-15-25-13-7-5-8-14-25)34(41)31(30)32(37-35(38)42)26-16-11-19-28(22-26)43-27-17-9-6-10-18-27/h5-11,13-14,16-19,22,24,29,32H,4,12,15,20-21,23H2,1-3H3,(H,36,40)(H,37,42)/t29-,32+/m0/s1
• InChIKey: DJTIOZSPKZFOAL-BHDXBOSCSA-N
• XLogP: 5.83
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.73
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[(4R)-1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-methyl-N-(3-phenylpropyl)pentanamide (CID 98197690) is (2S)-2-[(4R)-1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-methyl-N-(3-phenylpropyl)pentanamide.

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

The canonical SMILES for (2S)-2-[(4R)-1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-methyl-N-(3-phenylpropyl)pentanamide is CCN1C(=O)N[C@H](c2cccc(Oc3ccccc3)c2)C2=C1CN([C@@H](CC(C)C)C(=O)NCCCc1ccccc1)C2=O.

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

The InChIKey is DJTIOZSPKZFOAL-BHDXBOSCSA-N. The full InChI is InChI=1S/C35H40N4O4/c1-4-38-30-23-39(29(21-24(2)3)33(40)36-20-12-15-25-13-7-5-8-14-25)34(41)31(30)32(37-35(38)42)26-16-11-19-28(22-26)43-27-17-9-6-10-18-27/h5-11,13-14,16-19,22,24,29,32H,4,12,15,20-21,23H2,1-3H3,(H,36,40)(H,37,42)/t29-,32+/m0/s1.

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

(2S)-2-[(4R)-1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-methyl-N-(3-phenylpropyl)pentanamide has a molecular weight of 580.73 g/mol, XLogP of 5.83, 12 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-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-methyl-N-(3-phenylpropyl)pentanamide is sourced from PubChem (CID 98197690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).