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

C28H30N4O4 — CID 93004129

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

(2R)-2-[(4S)-1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-methyl-N-prop-2-ynylbutanamide (PubChem CID 93004129) has the molecular formula C28H30N4O4 and a molecular weight of 486.57 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-methyl-N-prop-2-ynylbutanamide.

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-methyl-N-prop-2-ynylbutanamide
• PubChem CID: 93004129
• Molecular Formula: C28H30N4O4
• Molecular Weight: 486.57 g/mol
• Exact Mass: 486.23
• 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-methyl-N-prop-2-ynylbutanamide
• SMILES: C#CCNC(=O)[C@@H](C(C)C)N1CC2=C(C1=O)[C@H](c1cccc(Oc3ccccc3)c1)NC(=O)N2CC
• InChI: InChI=1S/C28H30N4O4/c1-5-15-29-26(33)25(18(3)4)32-17-22-23(27(32)34)24(30-28(35)31(22)6-2)19-11-10-14-21(16-19)36-20-12-8-7-9-13-20/h1,7-14,16,18,24-25H,6,15,17H2,2-4H3,(H,29,33)(H,30,35)/t24-,25+/m0/s1
• InChIKey: YJYXBNLKRZRSHU-LOSJGSFVSA-N
• XLogP: 3.44
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.57
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', '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-methyl-N-prop-2-ynylbutanamide?

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-methyl-N-prop-2-ynylbutanamide (CID 93004129) is (2R)-2-[(4S)-1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-methyl-N-prop-2-ynylbutanamide.

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-methyl-N-prop-2-ynylbutanamide?

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-methyl-N-prop-2-ynylbutanamide is C#CCNC(=O)[C@@H](C(C)C)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-methyl-N-prop-2-ynylbutanamide?

The InChIKey is YJYXBNLKRZRSHU-LOSJGSFVSA-N. The full InChI is InChI=1S/C28H30N4O4/c1-5-15-29-26(33)25(18(3)4)32-17-22-23(27(32)34)24(30-28(35)31(22)6-2)19-11-10-14-21(16-19)36-20-12-8-7-9-13-20/h1,7-14,16,18,24-25H,6,15,17H2,2-4H3,(H,29,33)(H,30,35)/t24-,25+/m0/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-methyl-N-prop-2-ynylbutanamide?

(2R)-2-[(4S)-1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-methyl-N-prop-2-ynylbutanamide has a molecular weight of 486.57 g/mol, XLogP of 3.44, 8 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-methyl-N-prop-2-ynylbutanamide is sourced from PubChem (CID 93004129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).