N-[4-[1-[2-[2-[4-[2-[4-[(E)-[dichlorophosphinothioyl(methyl)hydrazinylidene]methyl]phenoxy]ethenoxy]phenyl]ethylamino]-2-oxoethyl]triazol-4-yl]butyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide

C36H46Cl2N9O5PS2 — CID 59401022

About N-[4-[1-[2-[2-[4-[2-[4-[(E)-[dichlorophosphinothioyl(methyl)hydrazinylidene]methyl]phenoxy]ethenoxy]phenyl]ethylamino]-2-oxoethyl]triazol-4-yl]butyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide

N-[4-[1-[2-[2-[4-[2-[4-[(E)-[dichlorophosphinothioyl(methyl)hydrazinylidene]methyl]phenoxy]ethenoxy]phenyl]ethylamino]-2-oxoethyl]triazol-4-yl]butyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide (PubChem CID 59401022) has the molecular formula C36H46Cl2N9O5PS2 and a molecular weight of 850.84 g/mol. Its IUPAC name is N-[4-[1-[2-[2-[4-[2-[4-[(E)-[dichlorophosphinothioyl(methyl)hydrazinylidene]methyl]phenoxy]ethenoxy]phenyl]ethylamino]-2-oxoethyl]triazol-4-yl]butyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide.

Molecular Properties

• Compound Name: N-[4-[1-[2-[2-[4-[2-[4-[(E)-[dichlorophosphinothioyl(methyl)hydrazinylidene]methyl]phenoxy]ethenoxy]phenyl]ethylamino]-2-oxoethyl]triazol-4-yl]butyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
• PubChem CID: 59401022
• Molecular Formula: C36H46Cl2N9O5PS2
• Molecular Weight: 850.84 g/mol
• Exact Mass: 849.22
• IUPAC Name: N-[4-[1-[2-[2-[4-[2-[4-[(E)-[dichlorophosphinothioyl(methyl)hydrazinylidene]methyl]phenoxy]ethenoxy]phenyl]ethylamino]-2-oxoethyl]triazol-4-yl]butyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
• SMILES: CN(/N=C/c1ccc(OC=COc2ccc(CCNC(=O)Cn3cc(CCCCNC(=O)CCCCC4SCC5NC(=O)NC54)nn3)cc2)cc1)P(=S)(Cl)Cl
• InChI: InChI=1S/C36H46Cl2N9O5PS2/c1-46(53(37,38)54)41-22-27-11-15-30(16-12-27)52-21-20-51-29-13-9-26(10-14-29)17-19-40-34(49)24-47-23-28(44-45-47)6-4-5-18-39-33(48)8-3-2-7-32-35-31(25-55-32)42-36(50)43-35/h9-16,20-23,31-32,35H,2-8,17-19,24-25H2,1H3,(H,39,48)(H,40,49)(H2,42,43,50)/b21-20?,41-22+
• InChIKey: QYFCBXXDJKTAHJ-OJQWYHQHSA-N
• XLogP: 5.70
• TPSA: 164.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	850.84
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[2-[2-[4-[2-[4-[(E)-[dichlorophosphinothioyl(methyl)hydrazinylidene]methyl]phenoxy]ethenoxy]phenyl]ethylamino]-2-oxoethyl]triazol-4-yl]butyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?

The IUPAC name of N-[4-[1-[2-[2-[4-[2-[4-[(E)-[dichlorophosphinothioyl(methyl)hydrazinylidene]methyl]phenoxy]ethenoxy]phenyl]ethylamino]-2-oxoethyl]triazol-4-yl]butyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide (CID 59401022) is N-[4-[1-[2-[2-[4-[2-[4-[(E)-[dichlorophosphinothioyl(methyl)hydrazinylidene]methyl]phenoxy]ethenoxy]phenyl]ethylamino]-2-oxoethyl]triazol-4-yl]butyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide.

What is the SMILES notation for N-[4-[1-[2-[2-[4-[2-[4-[(E)-[dichlorophosphinothioyl(methyl)hydrazinylidene]methyl]phenoxy]ethenoxy]phenyl]ethylamino]-2-oxoethyl]triazol-4-yl]butyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?

The canonical SMILES for N-[4-[1-[2-[2-[4-[2-[4-[(E)-[dichlorophosphinothioyl(methyl)hydrazinylidene]methyl]phenoxy]ethenoxy]phenyl]ethylamino]-2-oxoethyl]triazol-4-yl]butyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide is CN(/N=C/c1ccc(OC=COc2ccc(CCNC(=O)Cn3cc(CCCCNC(=O)CCCCC4SCC5NC(=O)NC54)nn3)cc2)cc1)P(=S)(Cl)Cl.

What is the InChIKey of N-[4-[1-[2-[2-[4-[2-[4-[(E)-[dichlorophosphinothioyl(methyl)hydrazinylidene]methyl]phenoxy]ethenoxy]phenyl]ethylamino]-2-oxoethyl]triazol-4-yl]butyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?

The InChIKey is QYFCBXXDJKTAHJ-OJQWYHQHSA-N. The full InChI is InChI=1S/C36H46Cl2N9O5PS2/c1-46(53(37,38)54)41-22-27-11-15-30(16-12-27)52-21-20-51-29-13-9-26(10-14-29)17-19-40-34(49)24-47-23-28(44-45-47)6-4-5-18-39-33(48)8-3-2-7-32-35-31(25-55-32)42-36(50)43-35/h9-16,20-23,31-32,35H,2-8,17-19,24-25H2,1H3,(H,39,48)(H,40,49)(H2,42,43,50)/b21-20?,41-22+.

What are the key properties of N-[4-[1-[2-[2-[4-[2-[4-[(E)-[dichlorophosphinothioyl(methyl)hydrazinylidene]methyl]phenoxy]ethenoxy]phenyl]ethylamino]-2-oxoethyl]triazol-4-yl]butyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?

N-[4-[1-[2-[2-[4-[2-[4-[(E)-[dichlorophosphinothioyl(methyl)hydrazinylidene]methyl]phenoxy]ethenoxy]phenyl]ethylamino]-2-oxoethyl]triazol-4-yl]butyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide has a molecular weight of 850.84 g/mol, XLogP of 5.70, 22 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[1-[2-[2-[4-[2-[4-[(E)-[dichlorophosphinothioyl(methyl)hydrazinylidene]methyl]phenoxy]ethenoxy]phenyl]ethylamino]-2-oxoethyl]triazol-4-yl]butyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide is sourced from PubChem (CID 59401022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).