(2S)-2-[(4R)-4-(4-chlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(furan-2-ylmethyl)-2-phenylacetamide

C27H25ClN4O4 — CID 93134473

About (2S)-2-[(4R)-4-(4-chlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(furan-2-ylmethyl)-2-phenylacetamide

(2S)-2-[(4R)-4-(4-chlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(furan-2-ylmethyl)-2-phenylacetamide (PubChem CID 93134473) has the molecular formula C27H25ClN4O4 and a molecular weight of 504.97 g/mol. Its IUPAC name is (2S)-2-[(4R)-4-(4-chlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(furan-2-ylmethyl)-2-phenylacetamide.

Molecular Properties

• Compound Name: (2S)-2-[(4R)-4-(4-chlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(furan-2-ylmethyl)-2-phenylacetamide
• PubChem CID: 93134473
• Molecular Formula: C27H25ClN4O4
• Molecular Weight: 504.97 g/mol
• Exact Mass: 504.16
• IUPAC Name: (2S)-2-[(4R)-4-(4-chlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(furan-2-ylmethyl)-2-phenylacetamide
• SMILES: CCN1C(=O)N[C@H](c2ccc(Cl)cc2)C2=C1CN([C@H](C(=O)NCc1ccco1)c1ccccc1)C2=O
• InChI: InChI=1S/C27H25ClN4O4/c1-2-31-21-16-32(26(34)22(21)23(30-27(31)35)17-10-12-19(28)13-11-17)24(18-7-4-3-5-8-18)25(33)29-15-20-9-6-14-36-20/h3-14,23-24H,2,15-16H2,1H3,(H,29,33)(H,30,35)/t23-,24+/m1/s1
• InChIKey: JHCUFINCUMDLRM-RPWUZVMVSA-N
• XLogP: 4.17
• TPSA: 94.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.97
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4R)-4-(4-chlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(furan-2-ylmethyl)-2-phenylacetamide?

The IUPAC name of (2S)-2-[(4R)-4-(4-chlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(furan-2-ylmethyl)-2-phenylacetamide (CID 93134473) is (2S)-2-[(4R)-4-(4-chlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(furan-2-ylmethyl)-2-phenylacetamide.

What is the SMILES notation for (2S)-2-[(4R)-4-(4-chlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(furan-2-ylmethyl)-2-phenylacetamide?

The canonical SMILES for (2S)-2-[(4R)-4-(4-chlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(furan-2-ylmethyl)-2-phenylacetamide is CCN1C(=O)N[C@H](c2ccc(Cl)cc2)C2=C1CN([C@H](C(=O)NCc1ccco1)c1ccccc1)C2=O.

What is the InChIKey of (2S)-2-[(4R)-4-(4-chlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(furan-2-ylmethyl)-2-phenylacetamide?

The InChIKey is JHCUFINCUMDLRM-RPWUZVMVSA-N. The full InChI is InChI=1S/C27H25ClN4O4/c1-2-31-21-16-32(26(34)22(21)23(30-27(31)35)17-10-12-19(28)13-11-17)24(18-7-4-3-5-8-18)25(33)29-15-20-9-6-14-36-20/h3-14,23-24H,2,15-16H2,1H3,(H,29,33)(H,30,35)/t23-,24+/m1/s1.

What are the key properties of (2S)-2-[(4R)-4-(4-chlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(furan-2-ylmethyl)-2-phenylacetamide?

(2S)-2-[(4R)-4-(4-chlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(furan-2-ylmethyl)-2-phenylacetamide has a molecular weight of 504.97 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4R)-4-(4-chlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(furan-2-ylmethyl)-2-phenylacetamide is sourced from PubChem (CID 93134473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).