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

C26H27ClN8O4 — CID 167362720

About (2S)-1-[2-[3-(5-chloropyrimidin-2-yl)-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-[3-(5-chloropyrimidin-2-yl)-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 167362720) has the molecular formula C26H27ClN8O4 and a molecular weight of 551.01 g/mol. Its IUPAC name is (2S)-1-[2-[3-(5-chloropyrimidin-2-yl)-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-[3-(5-chloropyrimidin-2-yl)-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: 167362720
• Molecular Formula: C26H27ClN8O4
• Molecular Weight: 551.01 g/mol
• Exact Mass: 550.18
• IUPAC Name: (2S)-1-[2-[3-(5-chloropyrimidin-2-yl)-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)C1C(=O)N(c2ncc(Cl)cn2)C(=O)N1c1cn2c(n1)-c1ccc(N3CCC[C@H]3C(N)=O)cc1OCC2
• InChI: InChI=1S/C26H27ClN8O4/c1-14(2)21-24(37)35(25-29-11-15(27)12-30-25)26(38)34(21)20-13-32-8-9-39-19-10-16(5-6-17(19)23(32)31-20)33-7-3-4-18(33)22(28)36/h5-6,10-14,18,21H,3-4,7-9H2,1-2H3,(H2,28,36)/t18-,21?/m0/s1
• InChIKey: DMHXOLMLGVGMHD-YMXDCFFPSA-N
• XLogP: 2.84
• TPSA: 139.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.01
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[3-(5-chloropyrimidin-2-yl)-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-[3-(5-chloropyrimidin-2-yl)-2,4-dioxo-5-propan-2-ylimidazolidin-1-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrrolidine-2-carboxamide (CID 167362720) is (2S)-1-[2-[3-(5-chloropyrimidin-2-yl)-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-[3-(5-chloropyrimidin-2-yl)-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-[3-(5-chloropyrimidin-2-yl)-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)C1C(=O)N(c2ncc(Cl)cn2)C(=O)N1c1cn2c(n1)-c1ccc(N3CCC[C@H]3C(N)=O)cc1OCC2.

What is the InChIKey of (2S)-1-[2-[3-(5-chloropyrimidin-2-yl)-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 DMHXOLMLGVGMHD-YMXDCFFPSA-N. The full InChI is InChI=1S/C26H27ClN8O4/c1-14(2)21-24(37)35(25-29-11-15(27)12-30-25)26(38)34(21)20-13-32-8-9-39-19-10-16(5-6-17(19)23(32)31-20)33-7-3-4-18(33)22(28)36/h5-6,10-14,18,21H,3-4,7-9H2,1-2H3,(H2,28,36)/t18-,21?/m0/s1.

What are the key properties of (2S)-1-[2-[3-(5-chloropyrimidin-2-yl)-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-[3-(5-chloropyrimidin-2-yl)-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 551.01 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-[3-(5-chloropyrimidin-2-yl)-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 167362720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).