N-[2-[(4-chlorophenyl)methylamino]-1-(2-methylsulfanyl-3-pyridinyl)-2-oxoethyl]-3-[4-[4-[2-[2-[(3Z)-3-hydrazinylidene-4-[2-[2-[4-(methylamino)phenoxy]ethoxy]ethylimino]butoxy]ethoxy]ethyl-methylamino]butoxy]phenyl]-N-(oxan-4-ylmethyl)propanamide

C54H75ClN8O8S — CID 176687005

About N-[2-[(4-chlorophenyl)methylamino]-1-(2-methylsulfanyl-3-pyridinyl)-2-oxoethyl]-3-[4-[4-[2-[2-[(3Z)-3-hydrazinylidene-4-[2-[2-[4-(methylamino)phenoxy]ethoxy]ethylimino]butoxy]ethoxy]ethyl-methylamino]butoxy]phenyl]-N-(oxan-4-ylmethyl)propanamide

N-[2-[(4-chlorophenyl)methylamino]-1-(2-methylsulfanyl-3-pyridinyl)-2-oxoethyl]-3-[4-[4-[2-[2-[(3Z)-3-hydrazinylidene-4-[2-[2-[4-(methylamino)phenoxy]ethoxy]ethylimino]butoxy]ethoxy]ethyl-methylamino]butoxy]phenyl]-N-(oxan-4-ylmethyl)propanamide (PubChem CID 176687005) has the molecular formula C54H75ClN8O8S and a molecular weight of 1031.76 g/mol. Its IUPAC name is N-[2-[(4-chlorophenyl)methylamino]-1-(2-methylsulfanyl-3-pyridinyl)-2-oxoethyl]-3-[4-[4-[2-[2-[(3Z)-3-hydrazinylidene-4-[2-[2-[4-(methylamino)phenoxy]ethoxy]ethylimino]butoxy]ethoxy]ethyl-methylamino]butoxy]phenyl]-N-(oxan-4-ylmethyl)propanamide.

Molecular Properties

• Compound Name: N-[2-[(4-chlorophenyl)methylamino]-1-(2-methylsulfanyl-3-pyridinyl)-2-oxoethyl]-3-[4-[4-[2-[2-[(3Z)-3-hydrazinylidene-4-[2-[2-[4-(methylamino)phenoxy]ethoxy]ethylimino]butoxy]ethoxy]ethyl-methylamino]butoxy]phenyl]-N-(oxan-4-ylmethyl)propanamide
• PubChem CID: 176687005
• Molecular Formula: C54H75ClN8O8S
• Molecular Weight: 1031.76 g/mol
• Exact Mass: 1030.51
• IUPAC Name: N-[2-[(4-chlorophenyl)methylamino]-1-(2-methylsulfanyl-3-pyridinyl)-2-oxoethyl]-3-[4-[4-[2-[2-[(3Z)-3-hydrazinylidene-4-[2-[2-[4-(methylamino)phenoxy]ethoxy]ethylimino]butoxy]ethoxy]ethyl-methylamino]butoxy]phenyl]-N-(oxan-4-ylmethyl)propanamide
• SMILES: CNc1ccc(OCCOCC/N=C/C(CCOCCOCCN(C)CCCCOc2ccc(CCC(=O)N(CC3CCOCC3)C(C(=O)NCc3ccc(Cl)cc3)c3cccnc3SC)cc2)=N\N)cc1
• InChI: InChI=1S/C54H75ClN8O8S/c1-57-46-15-19-49(20-16-46)71-38-37-68-33-26-58-40-47(61-56)24-32-67-35-36-69-34-28-62(2)27-4-5-29-70-48-17-10-42(11-18-48)12-21-51(64)63(41-44-22-30-66-31-23-44)52(50-7-6-25-59-54(50)72-3)53(65)60-39-43-8-13-45(55)14-9-43/h6-11,13-20,25,40,44,52,57H,4-5,12,21-24,26-39,41,56H2,1-3H3,(H,60,65)/b58-40+,61-47-
• InChIKey: KPSSNKAYNQBJCV-AYBLSOMSSA-N
• XLogP: 7.74
• TPSA: 183.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 35
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1031.76
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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-[2-[(4-chlorophenyl)methylamino]-1-(2-methylsulfanyl-3-pyridinyl)-2-oxoethyl]-3-[4-[4-[2-[2-[(3Z)-3-hydrazinylidene-4-[2-[2-[4-(methylamino)phenoxy]ethoxy]ethylimino]butoxy]ethoxy]ethyl-methylamino]butoxy]phenyl]-N-(oxan-4-ylmethyl)propanamide?

The IUPAC name of N-[2-[(4-chlorophenyl)methylamino]-1-(2-methylsulfanyl-3-pyridinyl)-2-oxoethyl]-3-[4-[4-[2-[2-[(3Z)-3-hydrazinylidene-4-[2-[2-[4-(methylamino)phenoxy]ethoxy]ethylimino]butoxy]ethoxy]ethyl-methylamino]butoxy]phenyl]-N-(oxan-4-ylmethyl)propanamide (CID 176687005) is N-[2-[(4-chlorophenyl)methylamino]-1-(2-methylsulfanyl-3-pyridinyl)-2-oxoethyl]-3-[4-[4-[2-[2-[(3Z)-3-hydrazinylidene-4-[2-[2-[4-(methylamino)phenoxy]ethoxy]ethylimino]butoxy]ethoxy]ethyl-methylamino]butoxy]phenyl]-N-(oxan-4-ylmethyl)propanamide.

What is the SMILES notation for N-[2-[(4-chlorophenyl)methylamino]-1-(2-methylsulfanyl-3-pyridinyl)-2-oxoethyl]-3-[4-[4-[2-[2-[(3Z)-3-hydrazinylidene-4-[2-[2-[4-(methylamino)phenoxy]ethoxy]ethylimino]butoxy]ethoxy]ethyl-methylamino]butoxy]phenyl]-N-(oxan-4-ylmethyl)propanamide?

The canonical SMILES for N-[2-[(4-chlorophenyl)methylamino]-1-(2-methylsulfanyl-3-pyridinyl)-2-oxoethyl]-3-[4-[4-[2-[2-[(3Z)-3-hydrazinylidene-4-[2-[2-[4-(methylamino)phenoxy]ethoxy]ethylimino]butoxy]ethoxy]ethyl-methylamino]butoxy]phenyl]-N-(oxan-4-ylmethyl)propanamide is CNc1ccc(OCCOCC/N=C/C(CCOCCOCCN(C)CCCCOc2ccc(CCC(=O)N(CC3CCOCC3)C(C(=O)NCc3ccc(Cl)cc3)c3cccnc3SC)cc2)=N\N)cc1.

What is the InChIKey of N-[2-[(4-chlorophenyl)methylamino]-1-(2-methylsulfanyl-3-pyridinyl)-2-oxoethyl]-3-[4-[4-[2-[2-[(3Z)-3-hydrazinylidene-4-[2-[2-[4-(methylamino)phenoxy]ethoxy]ethylimino]butoxy]ethoxy]ethyl-methylamino]butoxy]phenyl]-N-(oxan-4-ylmethyl)propanamide?

The InChIKey is KPSSNKAYNQBJCV-AYBLSOMSSA-N. The full InChI is InChI=1S/C54H75ClN8O8S/c1-57-46-15-19-49(20-16-46)71-38-37-68-33-26-58-40-47(61-56)24-32-67-35-36-69-34-28-62(2)27-4-5-29-70-48-17-10-42(11-18-48)12-21-51(64)63(41-44-22-30-66-31-23-44)52(50-7-6-25-59-54(50)72-3)53(65)60-39-43-8-13-45(55)14-9-43/h6-11,13-20,25,40,44,52,57H,4-5,12,21-24,26-39,41,56H2,1-3H3,(H,60,65)/b58-40+,61-47-.

What are the key properties of N-[2-[(4-chlorophenyl)methylamino]-1-(2-methylsulfanyl-3-pyridinyl)-2-oxoethyl]-3-[4-[4-[2-[2-[(3Z)-3-hydrazinylidene-4-[2-[2-[4-(methylamino)phenoxy]ethoxy]ethylimino]butoxy]ethoxy]ethyl-methylamino]butoxy]phenyl]-N-(oxan-4-ylmethyl)propanamide?

N-[2-[(4-chlorophenyl)methylamino]-1-(2-methylsulfanyl-3-pyridinyl)-2-oxoethyl]-3-[4-[4-[2-[2-[(3Z)-3-hydrazinylidene-4-[2-[2-[4-(methylamino)phenoxy]ethoxy]ethylimino]butoxy]ethoxy]ethyl-methylamino]butoxy]phenyl]-N-(oxan-4-ylmethyl)propanamide has a molecular weight of 1031.76 g/mol, XLogP of 7.74, 35 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4-chlorophenyl)methylamino]-1-(2-methylsulfanyl-3-pyridinyl)-2-oxoethyl]-3-[4-[4-[2-[2-[(3Z)-3-hydrazinylidene-4-[2-[2-[4-(methylamino)phenoxy]ethoxy]ethylimino]butoxy]ethoxy]ethyl-methylamino]butoxy]phenyl]-N-(oxan-4-ylmethyl)propanamide is sourced from PubChem (CID 176687005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).