2-[(3S)-2-[2-[(1S,3S)-5,8-dioxo-1,3-bis[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]-1,3,6,7-tetrahydro-[1,2,4]diazaphospholo[1,2-a]pyridazin-2-yl]phenyl]-5,8-dioxo-3-[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]-1,3,6,7-tetrahydro-[1,2,4]diazaphospholo[1,2-a]pyridazin-1-yl]-N-[(1S)-1-phenylethyl]benzamide

C78H72N8O8P2 — CID 134951176

About 2-[(3S)-2-[2-[(1S,3S)-5,8-dioxo-1,3-bis[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]-1,3,6,7-tetrahydro-[1,2,4]diazaphospholo[1,2-a]pyridazin-2-yl]phenyl]-5,8-dioxo-3-[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]-1,3,6,7-tetrahydro-[1,2,4]diazaphospholo[1,2-a]pyridazin-1-yl]-N-[(1S)-1-phenylethyl]benzamide

2-[(3S)-2-[2-[(1S,3S)-5,8-dioxo-1,3-bis[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]-1,3,6,7-tetrahydro-[1,2,4]diazaphospholo[1,2-a]pyridazin-2-yl]phenyl]-5,8-dioxo-3-[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]-1,3,6,7-tetrahydro-[1,2,4]diazaphospholo[1,2-a]pyridazin-1-yl]-N-[(1S)-1-phenylethyl]benzamide (PubChem CID 134951176) has the molecular formula C78H72N8O8P2 and a molecular weight of 1311.43 g/mol. Its IUPAC name is 2-[(3S)-2-[2-[(1S,3S)-5,8-dioxo-1,3-bis[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]-1,3,6,7-tetrahydro-[1,2,4]diazaphospholo[1,2-a]pyridazin-2-yl]phenyl]-5,8-dioxo-3-[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]-1,3,6,7-tetrahydro-[1,2,4]diazaphospholo[1,2-a]pyridazin-1-yl]-N-[(1S)-1-phenylethyl]benzamide.

Molecular Properties

• Compound Name: 2-[(3S)-2-[2-[(1S,3S)-5,8-dioxo-1,3-bis[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]-1,3,6,7-tetrahydro-[1,2,4]diazaphospholo[1,2-a]pyridazin-2-yl]phenyl]-5,8-dioxo-3-[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]-1,3,6,7-tetrahydro-[1,2,4]diazaphospholo[1,2-a]pyridazin-1-yl]-N-[(1S)-1-phenylethyl]benzamide
• PubChem CID: 134951176
• Molecular Formula: C78H72N8O8P2
• Molecular Weight: 1311.43 g/mol
• Exact Mass: 1310.49
• IUPAC Name: 2-[(3S)-2-[2-[(1S,3S)-5,8-dioxo-1,3-bis[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]-1,3,6,7-tetrahydro-[1,2,4]diazaphospholo[1,2-a]pyridazin-2-yl]phenyl]-5,8-dioxo-3-[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]-1,3,6,7-tetrahydro-[1,2,4]diazaphospholo[1,2-a]pyridazin-1-yl]-N-[(1S)-1-phenylethyl]benzamide
• SMILES: C[C@H](NC(=O)c1ccccc1C1N2C(=O)CCC(=O)N2[C@H](c2ccccc2C(=O)N[C@@H](C)c2ccccc2)P1c1ccccc1P1[C@@H](c2ccccc2C(=O)N[C@@H](C)c2ccccc2)N2C(=O)CCC(=O)N2[C@@H]1c1ccccc1C(=O)N[C@@H](C)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C78H72N8O8P2/c1-49(53-27-9-5-10-28-53)79-71(91)57-35-17-21-39-61(57)75-83-67(87)45-46-68(88)84(83)76(62-40-22-18-36-58(62)72(92)80-50(2)54-29-11-6-12-30-54)95(75)65-43-25-26-44-66(65)96-77(63-41-23-19-37-59(63)73(93)81-51(3)55-31-13-7-14-32-55)85-69(89)47-48-70(90)86(85)78(96)64-42-24-20-38-60(64)74(94)82-52(4)56-33-15-8-16-34-56/h5-44,49-52,75-78H,45-48H2,1-4H3,(H,79,91)(H,80,92)(H,81,93)(H,82,94)/t49-,50-,51-,52-,75-,76-,77-,78?,96?/m0/s1
• InChIKey: NTWCWWNZWYJTEP-PYHGMDKJSA-N
• XLogP: 13.42
• TPSA: 197.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1311.43
LogP ≤ 5	13.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-2-[2-[(1S,3S)-5,8-dioxo-1,3-bis[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]-1,3,6,7-tetrahydro-[1,2,4]diazaphospholo[1,2-a]pyridazin-2-yl]phenyl]-5,8-dioxo-3-[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]-1,3,6,7-tetrahydro-[1,2,4]diazaphospholo[1,2-a]pyridazin-1-yl]-N-[(1S)-1-phenylethyl]benzamide?

The IUPAC name of 2-[(3S)-2-[2-[(1S,3S)-5,8-dioxo-1,3-bis[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]-1,3,6,7-tetrahydro-[1,2,4]diazaphospholo[1,2-a]pyridazin-2-yl]phenyl]-5,8-dioxo-3-[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]-1,3,6,7-tetrahydro-[1,2,4]diazaphospholo[1,2-a]pyridazin-1-yl]-N-[(1S)-1-phenylethyl]benzamide (CID 134951176) is 2-[(3S)-2-[2-[(1S,3S)-5,8-dioxo-1,3-bis[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]-1,3,6,7-tetrahydro-[1,2,4]diazaphospholo[1,2-a]pyridazin-2-yl]phenyl]-5,8-dioxo-3-[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]-1,3,6,7-tetrahydro-[1,2,4]diazaphospholo[1,2-a]pyridazin-1-yl]-N-[(1S)-1-phenylethyl]benzamide.

What is the SMILES notation for 2-[(3S)-2-[2-[(1S,3S)-5,8-dioxo-1,3-bis[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]-1,3,6,7-tetrahydro-[1,2,4]diazaphospholo[1,2-a]pyridazin-2-yl]phenyl]-5,8-dioxo-3-[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]-1,3,6,7-tetrahydro-[1,2,4]diazaphospholo[1,2-a]pyridazin-1-yl]-N-[(1S)-1-phenylethyl]benzamide?

The canonical SMILES for 2-[(3S)-2-[2-[(1S,3S)-5,8-dioxo-1,3-bis[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]-1,3,6,7-tetrahydro-[1,2,4]diazaphospholo[1,2-a]pyridazin-2-yl]phenyl]-5,8-dioxo-3-[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]-1,3,6,7-tetrahydro-[1,2,4]diazaphospholo[1,2-a]pyridazin-1-yl]-N-[(1S)-1-phenylethyl]benzamide is C[C@H](NC(=O)c1ccccc1C1N2C(=O)CCC(=O)N2[C@H](c2ccccc2C(=O)N[C@@H](C)c2ccccc2)P1c1ccccc1P1[C@@H](c2ccccc2C(=O)N[C@@H](C)c2ccccc2)N2C(=O)CCC(=O)N2[C@@H]1c1ccccc1C(=O)N[C@@H](C)c1ccccc1)c1ccccc1.

What is the InChIKey of 2-[(3S)-2-[2-[(1S,3S)-5,8-dioxo-1,3-bis[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]-1,3,6,7-tetrahydro-[1,2,4]diazaphospholo[1,2-a]pyridazin-2-yl]phenyl]-5,8-dioxo-3-[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]-1,3,6,7-tetrahydro-[1,2,4]diazaphospholo[1,2-a]pyridazin-1-yl]-N-[(1S)-1-phenylethyl]benzamide?

The InChIKey is NTWCWWNZWYJTEP-PYHGMDKJSA-N. The full InChI is InChI=1S/C78H72N8O8P2/c1-49(53-27-9-5-10-28-53)79-71(91)57-35-17-21-39-61(57)75-83-67(87)45-46-68(88)84(83)76(62-40-22-18-36-58(62)72(92)80-50(2)54-29-11-6-12-30-54)95(75)65-43-25-26-44-66(65)96-77(63-41-23-19-37-59(63)73(93)81-51(3)55-31-13-7-14-32-55)85-69(89)47-48-70(90)86(85)78(96)64-42-24-20-38-60(64)74(94)82-52(4)56-33-15-8-16-34-56/h5-44,49-52,75-78H,45-48H2,1-4H3,(H,79,91)(H,80,92)(H,81,93)(H,82,94)/t49-,50-,51-,52-,75-,76-,77-,78?,96?/m0/s1.

What are the key properties of 2-[(3S)-2-[2-[(1S,3S)-5,8-dioxo-1,3-bis[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]-1,3,6,7-tetrahydro-[1,2,4]diazaphospholo[1,2-a]pyridazin-2-yl]phenyl]-5,8-dioxo-3-[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]-1,3,6,7-tetrahydro-[1,2,4]diazaphospholo[1,2-a]pyridazin-1-yl]-N-[(1S)-1-phenylethyl]benzamide?

2-[(3S)-2-[2-[(1S,3S)-5,8-dioxo-1,3-bis[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]-1,3,6,7-tetrahydro-[1,2,4]diazaphospholo[1,2-a]pyridazin-2-yl]phenyl]-5,8-dioxo-3-[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]-1,3,6,7-tetrahydro-[1,2,4]diazaphospholo[1,2-a]pyridazin-1-yl]-N-[(1S)-1-phenylethyl]benzamide has a molecular weight of 1311.43 g/mol, XLogP of 13.42, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-2-[2-[(1S,3S)-5,8-dioxo-1,3-bis[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]-1,3,6,7-tetrahydro-[1,2,4]diazaphospholo[1,2-a]pyridazin-2-yl]phenyl]-5,8-dioxo-3-[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]-1,3,6,7-tetrahydro-[1,2,4]diazaphospholo[1,2-a]pyridazin-1-yl]-N-[(1S)-1-phenylethyl]benzamide is sourced from PubChem (CID 134951176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).