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

C27H26N4O5 — CID 93136248

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

(2S)-N-(furan-2-ylmethyl)-2-[(4S)-4-(4-methoxyphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-phenylacetamide (PubChem CID 93136248) has the molecular formula C27H26N4O5 and a molecular weight of 486.53 g/mol. Its IUPAC name is (2S)-N-(furan-2-ylmethyl)-2-[(4S)-4-(4-methoxyphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-phenylacetamide.

Molecular Properties

• Compound Name: (2S)-N-(furan-2-ylmethyl)-2-[(4S)-4-(4-methoxyphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-phenylacetamide
• PubChem CID: 93136248
• Molecular Formula: C27H26N4O5
• Molecular Weight: 486.53 g/mol
• Exact Mass: 486.19
• IUPAC Name: (2S)-N-(furan-2-ylmethyl)-2-[(4S)-4-(4-methoxyphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-phenylacetamide
• SMILES: COc1ccc([C@@H]2NC(=O)N(C)C3=C2C(=O)N([C@H](C(=O)NCc2ccco2)c2ccccc2)C3)cc1
• InChI: InChI=1S/C27H26N4O5/c1-30-21-16-31(24(18-7-4-3-5-8-18)25(32)28-15-20-9-6-14-36-20)26(33)22(21)23(29-27(30)34)17-10-12-19(35-2)13-11-17/h3-14,23-24H,15-16H2,1-2H3,(H,28,32)(H,29,34)/t23-,24-/m0/s1
• InChIKey: VLVRVXVVBHYPHG-ZEQRLZLVSA-N
• XLogP: 3.14
• TPSA: 104.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.53
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S)-N-(furan-2-ylmethyl)-2-[(4S)-4-(4-methoxyphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-phenylacetamide (CID 93136248) is (2S)-N-(furan-2-ylmethyl)-2-[(4S)-4-(4-methoxyphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-phenylacetamide.

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

The canonical SMILES for (2S)-N-(furan-2-ylmethyl)-2-[(4S)-4-(4-methoxyphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-phenylacetamide is COc1ccc([C@@H]2NC(=O)N(C)C3=C2C(=O)N([C@H](C(=O)NCc2ccco2)c2ccccc2)C3)cc1.

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

The InChIKey is VLVRVXVVBHYPHG-ZEQRLZLVSA-N. The full InChI is InChI=1S/C27H26N4O5/c1-30-21-16-31(24(18-7-4-3-5-8-18)25(32)28-15-20-9-6-14-36-20)26(33)22(21)23(29-27(30)34)17-10-12-19(35-2)13-11-17/h3-14,23-24H,15-16H2,1-2H3,(H,28,32)(H,29,34)/t23-,24-/m0/s1.

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

(2S)-N-(furan-2-ylmethyl)-2-[(4S)-4-(4-methoxyphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-phenylacetamide has a molecular weight of 486.53 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(furan-2-ylmethyl)-2-[(4S)-4-(4-methoxyphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-phenylacetamide is sourced from PubChem (CID 93136248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).