(2,5-dioxopyrrolidin-1-yl) 6-[3-[[(6aS,8E)-8-ethylidene-11-oxo-2-phosphanyl-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(8E)-8-ethylidene-11-oxo-2-phosphanyl-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]hex-5-ynoate

C46H45N5O8P2 — CID 89203813

About (2,5-dioxopyrrolidin-1-yl) 6-[3-[[(6aS,8E)-8-ethylidene-11-oxo-2-phosphanyl-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(8E)-8-ethylidene-11-oxo-2-phosphanyl-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]hex-5-ynoate

(2,5-dioxopyrrolidin-1-yl) 6-[3-[[(6aS,8E)-8-ethylidene-11-oxo-2-phosphanyl-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(8E)-8-ethylidene-11-oxo-2-phosphanyl-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]hex-5-ynoate (PubChem CID 89203813) has the molecular formula C46H45N5O8P2 and a molecular weight of 857.84 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-[3-[[(6aS,8E)-8-ethylidene-11-oxo-2-phosphanyl-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(8E)-8-ethylidene-11-oxo-2-phosphanyl-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]hex-5-ynoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 6-[3-[[(6aS,8E)-8-ethylidene-11-oxo-2-phosphanyl-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(8E)-8-ethylidene-11-oxo-2-phosphanyl-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]hex-5-ynoate
• PubChem CID: 89203813
• Molecular Formula: C46H45N5O8P2
• Molecular Weight: 857.84 g/mol
• Exact Mass: 857.27
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 6-[3-[[(6aS,8E)-8-ethylidene-11-oxo-2-phosphanyl-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(8E)-8-ethylidene-11-oxo-2-phosphanyl-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]hex-5-ynoate
• SMILES: C/C=C1\CC2C=Nc3cc(OCc4cc(C#CCCCC(=O)ON5C(=O)CCC5=O)cc(COc5cc6c(cc5P)C(=O)N5C/C(=C/C)C[C@H]5C=N6)c4)c(P)cc3C(=O)N2C1
• InChI: InChI=1S/C46H45N5O8P2/c1-3-27-15-32-21-47-36-19-38(40(60)17-34(36)45(55)49(32)23-27)57-25-30-12-29(8-6-5-7-9-44(54)59-51-42(52)10-11-43(51)53)13-31(14-30)26-58-39-20-37-35(18-41(39)61)46(56)50-24-28(4-2)16-33(50)22-48-37/h3-4,12-14,17-22,32-33H,5,7,9-11,15-16,23-26,60-61H2,1-2H3/b27-3+,28-4+/t32-,33?/m0/s1
• InChIKey: AEUCOBQFVUZHQD-KSYMDXOUSA-N
• XLogP: 5.73
• TPSA: 147.48 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.84
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[3-[[(6aS,8E)-8-ethylidene-11-oxo-2-phosphanyl-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(8E)-8-ethylidene-11-oxo-2-phosphanyl-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]hex-5-ynoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[3-[[(6aS,8E)-8-ethylidene-11-oxo-2-phosphanyl-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(8E)-8-ethylidene-11-oxo-2-phosphanyl-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]hex-5-ynoate (CID 89203813) is (2,5-dioxopyrrolidin-1-yl) 6-[3-[[(6aS,8E)-8-ethylidene-11-oxo-2-phosphanyl-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(8E)-8-ethylidene-11-oxo-2-phosphanyl-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]hex-5-ynoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-[3-[[(6aS,8E)-8-ethylidene-11-oxo-2-phosphanyl-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(8E)-8-ethylidene-11-oxo-2-phosphanyl-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]hex-5-ynoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-[3-[[(6aS,8E)-8-ethylidene-11-oxo-2-phosphanyl-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(8E)-8-ethylidene-11-oxo-2-phosphanyl-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]hex-5-ynoate is C/C=C1\CC2C=Nc3cc(OCc4cc(C#CCCCC(=O)ON5C(=O)CCC5=O)cc(COc5cc6c(cc5P)C(=O)N5C/C(=C/C)C[C@H]5C=N6)c4)c(P)cc3C(=O)N2C1.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-[3-[[(6aS,8E)-8-ethylidene-11-oxo-2-phosphanyl-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(8E)-8-ethylidene-11-oxo-2-phosphanyl-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]hex-5-ynoate?

The InChIKey is AEUCOBQFVUZHQD-KSYMDXOUSA-N. The full InChI is InChI=1S/C46H45N5O8P2/c1-3-27-15-32-21-47-36-19-38(40(60)17-34(36)45(55)49(32)23-27)57-25-30-12-29(8-6-5-7-9-44(54)59-51-42(52)10-11-43(51)53)13-31(14-30)26-58-39-20-37-35(18-41(39)61)46(56)50-24-28(4-2)16-33(50)22-48-37/h3-4,12-14,17-22,32-33H,5,7,9-11,15-16,23-26,60-61H2,1-2H3/b27-3+,28-4+/t32-,33?/m0/s1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-[3-[[(6aS,8E)-8-ethylidene-11-oxo-2-phosphanyl-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(8E)-8-ethylidene-11-oxo-2-phosphanyl-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]hex-5-ynoate?

(2,5-dioxopyrrolidin-1-yl) 6-[3-[[(6aS,8E)-8-ethylidene-11-oxo-2-phosphanyl-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(8E)-8-ethylidene-11-oxo-2-phosphanyl-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]hex-5-ynoate has a molecular weight of 857.84 g/mol, XLogP of 5.73, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 6-[3-[[(6aS,8E)-8-ethylidene-11-oxo-2-phosphanyl-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(8E)-8-ethylidene-11-oxo-2-phosphanyl-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]hex-5-ynoate is sourced from PubChem (CID 89203813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).