(2S)-1-[2-[(1-methyl-2,4-dioxo-3,1-benzoxazin-7-yl)oxy]acetyl]-N-[2-[2-[2-[[5-[[3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidin-1-yl]methyl]pyrimidin-2-yl]amino]ethoxy]ethoxy]ethyl]pyrrolidine-2-carboxamide

C40H47N9O9S — CID 167208772

About (2S)-1-[2-[(1-methyl-2,4-dioxo-3,1-benzoxazin-7-yl)oxy]acetyl]-N-[2-[2-[2-[[5-[[3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidin-1-yl]methyl]pyrimidin-2-yl]amino]ethoxy]ethoxy]ethyl]pyrrolidine-2-carboxamide

(2S)-1-[2-[(1-methyl-2,4-dioxo-3,1-benzoxazin-7-yl)oxy]acetyl]-N-[2-[2-[2-[[5-[[3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidin-1-yl]methyl]pyrimidin-2-yl]amino]ethoxy]ethoxy]ethyl]pyrrolidine-2-carboxamide (PubChem CID 167208772) has the molecular formula C40H47N9O9S and a molecular weight of 829.94 g/mol. Its IUPAC name is (2S)-1-[2-[(1-methyl-2,4-dioxo-3,1-benzoxazin-7-yl)oxy]acetyl]-N-[2-[2-[2-[[5-[[3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidin-1-yl]methyl]pyrimidin-2-yl]amino]ethoxy]ethoxy]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[2-[(1-methyl-2,4-dioxo-3,1-benzoxazin-7-yl)oxy]acetyl]-N-[2-[2-[2-[[5-[[3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidin-1-yl]methyl]pyrimidin-2-yl]amino]ethoxy]ethoxy]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 167208772
• Molecular Formula: C40H47N9O9S
• Molecular Weight: 829.94 g/mol
• Exact Mass: 829.32
• IUPAC Name: (2S)-1-[2-[(1-methyl-2,4-dioxo-3,1-benzoxazin-7-yl)oxy]acetyl]-N-[2-[2-[2-[[5-[[3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidin-1-yl]methyl]pyrimidin-2-yl]amino]ethoxy]ethoxy]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cn1c(=O)oc(=O)c2ccc(OCC(=O)N3CCC[C@H]3C(=O)NCCOCCOCCNc3ncc(CN4CCCC(c5nc(-c6cccs6)cc(=O)[nH]5)C4)cn3)cc21
• InChI: InChI=1S/C40H47N9O9S/c1-47-32-19-28(8-9-29(32)38(53)58-40(47)54)57-25-35(51)49-13-3-6-31(49)37(52)41-10-14-55-16-17-56-15-11-42-39-43-21-26(22-44-39)23-48-12-2-5-27(24-48)36-45-30(20-34(50)46-36)33-7-4-18-59-33/h4,7-9,18-22,27,31H,2-3,5-6,10-17,23-25H2,1H3,(H,41,52)(H,42,43,44)(H,45,46,50)/t27?,31-/m0/s1
• InChIKey: YOVFUFKKFXNANM-BDTAHNRFSA-N
• XLogP: 2.10
• TPSA: 216.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.94
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[(1-methyl-2,4-dioxo-3,1-benzoxazin-7-yl)oxy]acetyl]-N-[2-[2-[2-[[5-[[3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidin-1-yl]methyl]pyrimidin-2-yl]amino]ethoxy]ethoxy]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[2-[(1-methyl-2,4-dioxo-3,1-benzoxazin-7-yl)oxy]acetyl]-N-[2-[2-[2-[[5-[[3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidin-1-yl]methyl]pyrimidin-2-yl]amino]ethoxy]ethoxy]ethyl]pyrrolidine-2-carboxamide (CID 167208772) is (2S)-1-[2-[(1-methyl-2,4-dioxo-3,1-benzoxazin-7-yl)oxy]acetyl]-N-[2-[2-[2-[[5-[[3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidin-1-yl]methyl]pyrimidin-2-yl]amino]ethoxy]ethoxy]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[2-[(1-methyl-2,4-dioxo-3,1-benzoxazin-7-yl)oxy]acetyl]-N-[2-[2-[2-[[5-[[3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidin-1-yl]methyl]pyrimidin-2-yl]amino]ethoxy]ethoxy]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[2-[(1-methyl-2,4-dioxo-3,1-benzoxazin-7-yl)oxy]acetyl]-N-[2-[2-[2-[[5-[[3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidin-1-yl]methyl]pyrimidin-2-yl]amino]ethoxy]ethoxy]ethyl]pyrrolidine-2-carboxamide is Cn1c(=O)oc(=O)c2ccc(OCC(=O)N3CCC[C@H]3C(=O)NCCOCCOCCNc3ncc(CN4CCCC(c5nc(-c6cccs6)cc(=O)[nH]5)C4)cn3)cc21.

What is the InChIKey of (2S)-1-[2-[(1-methyl-2,4-dioxo-3,1-benzoxazin-7-yl)oxy]acetyl]-N-[2-[2-[2-[[5-[[3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidin-1-yl]methyl]pyrimidin-2-yl]amino]ethoxy]ethoxy]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is YOVFUFKKFXNANM-BDTAHNRFSA-N. The full InChI is InChI=1S/C40H47N9O9S/c1-47-32-19-28(8-9-29(32)38(53)58-40(47)54)57-25-35(51)49-13-3-6-31(49)37(52)41-10-14-55-16-17-56-15-11-42-39-43-21-26(22-44-39)23-48-12-2-5-27(24-48)36-45-30(20-34(50)46-36)33-7-4-18-59-33/h4,7-9,18-22,27,31H,2-3,5-6,10-17,23-25H2,1H3,(H,41,52)(H,42,43,44)(H,45,46,50)/t27?,31-/m0/s1.

What are the key properties of (2S)-1-[2-[(1-methyl-2,4-dioxo-3,1-benzoxazin-7-yl)oxy]acetyl]-N-[2-[2-[2-[[5-[[3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidin-1-yl]methyl]pyrimidin-2-yl]amino]ethoxy]ethoxy]ethyl]pyrrolidine-2-carboxamide?

(2S)-1-[2-[(1-methyl-2,4-dioxo-3,1-benzoxazin-7-yl)oxy]acetyl]-N-[2-[2-[2-[[5-[[3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidin-1-yl]methyl]pyrimidin-2-yl]amino]ethoxy]ethoxy]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 829.94 g/mol, XLogP of 2.10, 18 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-[(1-methyl-2,4-dioxo-3,1-benzoxazin-7-yl)oxy]acetyl]-N-[2-[2-[2-[[5-[[3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidin-1-yl]methyl]pyrimidin-2-yl]amino]ethoxy]ethoxy]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167208772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).