(2S)-1-[2-[(5S)-3-cyclopropyl-2,4-dioxo-5-propan-2-ylimidazolidin-1-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrrolidine-2-carboxamide

C25H30N6O4 — CID 164883729

About (2S)-1-[2-[(5S)-3-cyclopropyl-2,4-dioxo-5-propan-2-ylimidazolidin-1-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrrolidine-2-carboxamide

(2S)-1-[2-[(5S)-3-cyclopropyl-2,4-dioxo-5-propan-2-ylimidazolidin-1-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrrolidine-2-carboxamide (PubChem CID 164883729) has the molecular formula C25H30N6O4 and a molecular weight of 478.55 g/mol. Its IUPAC name is (2S)-1-[2-[(5S)-3-cyclopropyl-2,4-dioxo-5-propan-2-ylimidazolidin-1-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[2-[(5S)-3-cyclopropyl-2,4-dioxo-5-propan-2-ylimidazolidin-1-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrrolidine-2-carboxamide
• PubChem CID: 164883729
• Molecular Formula: C25H30N6O4
• Molecular Weight: 478.55 g/mol
• Exact Mass: 478.23
• IUPAC Name: (2S)-1-[2-[(5S)-3-cyclopropyl-2,4-dioxo-5-propan-2-ylimidazolidin-1-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrrolidine-2-carboxamide
• SMILES: CC(C)[C@H]1C(=O)N(C2CC2)C(=O)N1c1cn2c(n1)-c1ccc(N3CCC[C@H]3C(N)=O)cc1OCC2
• InChI: InChI=1S/C25H30N6O4/c1-14(2)21-24(33)30(15-5-6-15)25(34)31(21)20-13-28-10-11-35-19-12-16(7-8-17(19)23(28)27-20)29-9-3-4-18(29)22(26)32/h7-8,12-15,18,21H,3-6,9-11H2,1-2H3,(H2,26,32)/t18-,21-/m0/s1
• InChIKey: QNDDEJPTAHXLML-RXVVDRJESA-N
• XLogP: 2.35
• TPSA: 114.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.55
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[(5S)-3-cyclopropyl-2,4-dioxo-5-propan-2-ylimidazolidin-1-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[2-[(5S)-3-cyclopropyl-2,4-dioxo-5-propan-2-ylimidazolidin-1-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrrolidine-2-carboxamide (CID 164883729) is (2S)-1-[2-[(5S)-3-cyclopropyl-2,4-dioxo-5-propan-2-ylimidazolidin-1-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[2-[(5S)-3-cyclopropyl-2,4-dioxo-5-propan-2-ylimidazolidin-1-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[2-[(5S)-3-cyclopropyl-2,4-dioxo-5-propan-2-ylimidazolidin-1-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrrolidine-2-carboxamide is CC(C)[C@H]1C(=O)N(C2CC2)C(=O)N1c1cn2c(n1)-c1ccc(N3CCC[C@H]3C(N)=O)cc1OCC2.

What is the InChIKey of (2S)-1-[2-[(5S)-3-cyclopropyl-2,4-dioxo-5-propan-2-ylimidazolidin-1-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrrolidine-2-carboxamide?

The InChIKey is QNDDEJPTAHXLML-RXVVDRJESA-N. The full InChI is InChI=1S/C25H30N6O4/c1-14(2)21-24(33)30(15-5-6-15)25(34)31(21)20-13-28-10-11-35-19-12-16(7-8-17(19)23(28)27-20)29-9-3-4-18(29)22(26)32/h7-8,12-15,18,21H,3-6,9-11H2,1-2H3,(H2,26,32)/t18-,21-/m0/s1.

What are the key properties of (2S)-1-[2-[(5S)-3-cyclopropyl-2,4-dioxo-5-propan-2-ylimidazolidin-1-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrrolidine-2-carboxamide?

(2S)-1-[2-[(5S)-3-cyclopropyl-2,4-dioxo-5-propan-2-ylimidazolidin-1-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrrolidine-2-carboxamide has a molecular weight of 478.55 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-[(5S)-3-cyclopropyl-2,4-dioxo-5-propan-2-ylimidazolidin-1-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 164883729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).