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

C22H24N4O4 — CID 93134698

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

(2S)-N-(furan-2-ylmethyl)-2-[(4S)-1-methyl-4-(3-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propanamide (PubChem CID 93134698) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is (2S)-N-(furan-2-ylmethyl)-2-[(4S)-1-methyl-4-(3-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-N-(furan-2-ylmethyl)-2-[(4S)-1-methyl-4-(3-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propanamide
• PubChem CID: 93134698
• Molecular Formula: C22H24N4O4
• Molecular Weight: 408.46 g/mol
• Exact Mass: 408.18
• IUPAC Name: (2S)-N-(furan-2-ylmethyl)-2-[(4S)-1-methyl-4-(3-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propanamide
• SMILES: Cc1cccc([C@@H]2NC(=O)N(C)C3=C2C(=O)N([C@@H](C)C(=O)NCc2ccco2)C3)c1
• InChI: InChI=1S/C22H24N4O4/c1-13-6-4-7-15(10-13)19-18-17(25(3)22(29)24-19)12-26(21(18)28)14(2)20(27)23-11-16-8-5-9-30-16/h4-10,14,19H,11-12H2,1-3H3,(H,23,27)(H,24,29)/t14-,19-/m0/s1
• InChIKey: RXCPDCHAMZRGTB-LIRRHRJNSA-N
• XLogP: 2.09
• TPSA: 94.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.46
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2S)-N-(furan-2-ylmethyl)-2-[(4S)-1-methyl-4-(3-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propanamide (CID 93134698) is (2S)-N-(furan-2-ylmethyl)-2-[(4S)-1-methyl-4-(3-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propanamide.

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

The canonical SMILES for (2S)-N-(furan-2-ylmethyl)-2-[(4S)-1-methyl-4-(3-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propanamide is Cc1cccc([C@@H]2NC(=O)N(C)C3=C2C(=O)N([C@@H](C)C(=O)NCc2ccco2)C3)c1.

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

The InChIKey is RXCPDCHAMZRGTB-LIRRHRJNSA-N. The full InChI is InChI=1S/C22H24N4O4/c1-13-6-4-7-15(10-13)19-18-17(25(3)22(29)24-19)12-26(21(18)28)14(2)20(27)23-11-16-8-5-9-30-16/h4-10,14,19H,11-12H2,1-3H3,(H,23,27)(H,24,29)/t14-,19-/m0/s1.

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

(2S)-N-(furan-2-ylmethyl)-2-[(4S)-1-methyl-4-(3-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propanamide has a molecular weight of 408.46 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(furan-2-ylmethyl)-2-[(4S)-1-methyl-4-(3-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propanamide is sourced from PubChem (CID 93134698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).