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

C32H32N4O4 — CID 98185647

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

(2R)-2-[(4S)-1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenyl-N-prop-2-enylpropanamide (PubChem CID 98185647) has the molecular formula C32H32N4O4 and a molecular weight of 536.63 g/mol. Its IUPAC name is (2R)-2-[(4S)-1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenyl-N-prop-2-enylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[(4S)-1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenyl-N-prop-2-enylpropanamide
• PubChem CID: 98185647
• Molecular Formula: C32H32N4O4
• Molecular Weight: 536.63 g/mol
• Exact Mass: 536.24
• IUPAC Name: (2R)-2-[(4S)-1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenyl-N-prop-2-enylpropanamide
• SMILES: C=CCNC(=O)[C@@H](Cc1ccccc1)N1CC2=C(C1=O)[C@H](c1cccc(Oc3ccccc3)c1)NC(=O)N2CC
• InChI: InChI=1S/C32H32N4O4/c1-3-18-33-30(37)26(19-22-12-7-5-8-13-22)36-21-27-28(31(36)38)29(34-32(39)35(27)4-2)23-14-11-17-25(20-23)40-24-15-9-6-10-16-24/h3,5-17,20,26,29H,1,4,18-19,21H2,2H3,(H,33,37)(H,34,39)/t26-,29+/m1/s1
• InChIKey: KLNIWNOWZOVYCN-UHSQPCAPSA-N
• XLogP: 4.57
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.63
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[(4S)-1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenyl-N-prop-2-enylpropanamide (CID 98185647) is (2R)-2-[(4S)-1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenyl-N-prop-2-enylpropanamide.

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

The canonical SMILES for (2R)-2-[(4S)-1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenyl-N-prop-2-enylpropanamide is C=CCNC(=O)[C@@H](Cc1ccccc1)N1CC2=C(C1=O)[C@H](c1cccc(Oc3ccccc3)c1)NC(=O)N2CC.

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

The InChIKey is KLNIWNOWZOVYCN-UHSQPCAPSA-N. The full InChI is InChI=1S/C32H32N4O4/c1-3-18-33-30(37)26(19-22-12-7-5-8-13-22)36-21-27-28(31(36)38)29(34-32(39)35(27)4-2)23-14-11-17-25(20-23)40-24-15-9-6-10-16-24/h3,5-17,20,26,29H,1,4,18-19,21H2,2H3,(H,33,37)(H,34,39)/t26-,29+/m1/s1.

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

(2R)-2-[(4S)-1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenyl-N-prop-2-enylpropanamide has a molecular weight of 536.63 g/mol, XLogP of 4.57, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(4S)-1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenyl-N-prop-2-enylpropanamide is sourced from PubChem (CID 98185647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).