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

C25H30N4O4 — CID 93134710

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

(2S)-N-(furan-2-ylmethyl)-4-methyl-2-[(4S)-1-methyl-4-(3-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]pentanamide (PubChem CID 93134710) has the molecular formula C25H30N4O4 and a molecular weight of 450.54 g/mol. Its IUPAC name is (2S)-N-(furan-2-ylmethyl)-4-methyl-2-[(4S)-1-methyl-4-(3-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]pentanamide.

Molecular Properties

• Compound Name: (2S)-N-(furan-2-ylmethyl)-4-methyl-2-[(4S)-1-methyl-4-(3-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]pentanamide
• PubChem CID: 93134710
• Molecular Formula: C25H30N4O4
• Molecular Weight: 450.54 g/mol
• Exact Mass: 450.23
• IUPAC Name: (2S)-N-(furan-2-ylmethyl)-4-methyl-2-[(4S)-1-methyl-4-(3-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]pentanamide
• SMILES: Cc1cccc([C@@H]2NC(=O)N(C)C3=C2C(=O)N([C@@H](CC(C)C)C(=O)NCc2ccco2)C3)c1
• InChI: InChI=1S/C25H30N4O4/c1-15(2)11-19(23(30)26-13-18-9-6-10-33-18)29-14-20-21(24(29)31)22(27-25(32)28(20)4)17-8-5-7-16(3)12-17/h5-10,12,15,19,22H,11,13-14H2,1-4H3,(H,26,30)(H,27,32)/t19-,22-/m0/s1
• InChIKey: QOTMWTXDFFGAAV-UGKGYDQZSA-N
• XLogP: 3.11
• TPSA: 94.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.54
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2S)-N-(furan-2-ylmethyl)-4-methyl-2-[(4S)-1-methyl-4-(3-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]pentanamide (CID 93134710) is (2S)-N-(furan-2-ylmethyl)-4-methyl-2-[(4S)-1-methyl-4-(3-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]pentanamide.

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

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

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

The InChIKey is QOTMWTXDFFGAAV-UGKGYDQZSA-N. The full InChI is InChI=1S/C25H30N4O4/c1-15(2)11-19(23(30)26-13-18-9-6-10-33-18)29-14-20-21(24(29)31)22(27-25(32)28(20)4)17-8-5-7-16(3)12-17/h5-10,12,15,19,22H,11,13-14H2,1-4H3,(H,26,30)(H,27,32)/t19-,22-/m0/s1.

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

(2S)-N-(furan-2-ylmethyl)-4-methyl-2-[(4S)-1-methyl-4-(3-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]pentanamide has a molecular weight of 450.54 g/mol, XLogP of 3.11, 7 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)-4-methyl-2-[(4S)-1-methyl-4-(3-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]pentanamide is sourced from PubChem (CID 93134710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).