N-[6-[[4-[[6-[[6-[[4-[[6-[6-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]hexylamino]-6-oxohexyl]carbamoyl]phenyl]methylamino]-6-oxohexyl]amino]-6-oxohexyl]carbamoyl]phenyl]methylamino]-6-oxohexyl]-N'-[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]phenyl]butanediamide

C88H113Cl3N12O10 — CID 155565531

About N-[6-[[4-[[6-[[6-[[4-[[6-[6-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]hexylamino]-6-oxohexyl]carbamoyl]phenyl]methylamino]-6-oxohexyl]amino]-6-oxohexyl]carbamoyl]phenyl]methylamino]-6-oxohexyl]-N'-[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]phenyl]butanediamide

N-[6-[[4-[[6-[[6-[[4-[[6-[6-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]hexylamino]-6-oxohexyl]carbamoyl]phenyl]methylamino]-6-oxohexyl]amino]-6-oxohexyl]carbamoyl]phenyl]methylamino]-6-oxohexyl]-N'-[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]phenyl]butanediamide (PubChem CID 155565531) has the molecular formula C88H113Cl3N12O10 and a molecular weight of 1605.30 g/mol. Its IUPAC name is N-[6-[[4-[[6-[[6-[[4-[[6-[6-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]hexylamino]-6-oxohexyl]carbamoyl]phenyl]methylamino]-6-oxohexyl]amino]-6-oxohexyl]carbamoyl]phenyl]methylamino]-6-oxohexyl]-N'-[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]phenyl]butanediamide.

Molecular Properties

• Compound Name: N-[6-[[4-[[6-[[6-[[4-[[6-[6-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]hexylamino]-6-oxohexyl]carbamoyl]phenyl]methylamino]-6-oxohexyl]amino]-6-oxohexyl]carbamoyl]phenyl]methylamino]-6-oxohexyl]-N'-[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]phenyl]butanediamide
• PubChem CID: 155565531
• Molecular Formula: C88H113Cl3N12O10
• Molecular Weight: 1605.30 g/mol
• Exact Mass: 1602.78
• IUPAC Name: N-[6-[[4-[[6-[[6-[[4-[[6-[6-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]hexylamino]-6-oxohexyl]carbamoyl]phenyl]methylamino]-6-oxohexyl]amino]-6-oxohexyl]carbamoyl]phenyl]methylamino]-6-oxohexyl]-N'-[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]phenyl]butanediamide
• SMILES: CCCN(CCc1ccc(NC(=O)CCC(=O)NCCCCCC(=O)NCc2ccc(C(=O)NCCCCCC(=O)NCCCCCC(=O)NCc3ccc(C(=O)NCCCCCC(=O)NCCCCCCNC(=O)c4nn(-c5ccc(Cl)cc5Cl)c(-c5ccc(Cl)cc5)c4C)cc3)cc2)cc1)C1CCc2c(O)cccc2C1
• InChI: InChI=1S/C88H113Cl3N12O10/c1-3-56-102(73-44-45-74-69(58-73)21-20-22-77(74)104)57-49-63-31-42-72(43-32-63)100-83(110)48-47-82(109)94-52-17-7-13-26-81(108)99-61-65-29-35-68(36-30-65)87(112)96-54-19-9-11-24-79(106)93-51-16-6-12-25-80(107)98-60-64-27-33-67(34-28-64)86(111)95-53-18-8-10-23-78(105)92-50-14-4-5-15-55-97-88(113)84-62(2)85(66-37-39-70(89)40-38-66)103(101-84)76-46-41-71(90)59-75(76)91/h20-22,27-43,46,59,73,104H,3-19,23-26,44-45,47-58,60-61H2,1-2H3,(H,92,105)(H,93,106)(H,94,109)(H,95,111)(H,96,112)(H,97,113)(H,98,107)(H,99,108)(H,100,110)
• InChIKey: MNEKFHUJJOMPGH-UHFFFAOYSA-N
• XLogP: 14.72
• TPSA: 303.19 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 13
• Rotatable Bonds: 50
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1605.30
LogP ≤ 5	14.72
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-[[4-[[6-[[6-[[4-[[6-[6-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]hexylamino]-6-oxohexyl]carbamoyl]phenyl]methylamino]-6-oxohexyl]amino]-6-oxohexyl]carbamoyl]phenyl]methylamino]-6-oxohexyl]-N'-[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]phenyl]butanediamide?

The IUPAC name of N-[6-[[4-[[6-[[6-[[4-[[6-[6-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]hexylamino]-6-oxohexyl]carbamoyl]phenyl]methylamino]-6-oxohexyl]amino]-6-oxohexyl]carbamoyl]phenyl]methylamino]-6-oxohexyl]-N'-[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]phenyl]butanediamide (CID 155565531) is N-[6-[[4-[[6-[[6-[[4-[[6-[6-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]hexylamino]-6-oxohexyl]carbamoyl]phenyl]methylamino]-6-oxohexyl]amino]-6-oxohexyl]carbamoyl]phenyl]methylamino]-6-oxohexyl]-N'-[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]phenyl]butanediamide.

What is the SMILES notation for N-[6-[[4-[[6-[[6-[[4-[[6-[6-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]hexylamino]-6-oxohexyl]carbamoyl]phenyl]methylamino]-6-oxohexyl]amino]-6-oxohexyl]carbamoyl]phenyl]methylamino]-6-oxohexyl]-N'-[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]phenyl]butanediamide?

The canonical SMILES for N-[6-[[4-[[6-[[6-[[4-[[6-[6-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]hexylamino]-6-oxohexyl]carbamoyl]phenyl]methylamino]-6-oxohexyl]amino]-6-oxohexyl]carbamoyl]phenyl]methylamino]-6-oxohexyl]-N'-[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]phenyl]butanediamide is CCCN(CCc1ccc(NC(=O)CCC(=O)NCCCCCC(=O)NCc2ccc(C(=O)NCCCCCC(=O)NCCCCCC(=O)NCc3ccc(C(=O)NCCCCCC(=O)NCCCCCCNC(=O)c4nn(-c5ccc(Cl)cc5Cl)c(-c5ccc(Cl)cc5)c4C)cc3)cc2)cc1)C1CCc2c(O)cccc2C1.

What is the InChIKey of N-[6-[[4-[[6-[[6-[[4-[[6-[6-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]hexylamino]-6-oxohexyl]carbamoyl]phenyl]methylamino]-6-oxohexyl]amino]-6-oxohexyl]carbamoyl]phenyl]methylamino]-6-oxohexyl]-N'-[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]phenyl]butanediamide?

The InChIKey is MNEKFHUJJOMPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H113Cl3N12O10/c1-3-56-102(73-44-45-74-69(58-73)21-20-22-77(74)104)57-49-63-31-42-72(43-32-63)100-83(110)48-47-82(109)94-52-17-7-13-26-81(108)99-61-65-29-35-68(36-30-65)87(112)96-54-19-9-11-24-79(106)93-51-16-6-12-25-80(107)98-60-64-27-33-67(34-28-64)86(111)95-53-18-8-10-23-78(105)92-50-14-4-5-15-55-97-88(113)84-62(2)85(66-37-39-70(89)40-38-66)103(101-84)76-46-41-71(90)59-75(76)91/h20-22,27-43,46,59,73,104H,3-19,23-26,44-45,47-58,60-61H2,1-2H3,(H,92,105)(H,93,106)(H,94,109)(H,95,111)(H,96,112)(H,97,113)(H,98,107)(H,99,108)(H,100,110).

What are the key properties of N-[6-[[4-[[6-[[6-[[4-[[6-[6-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]hexylamino]-6-oxohexyl]carbamoyl]phenyl]methylamino]-6-oxohexyl]amino]-6-oxohexyl]carbamoyl]phenyl]methylamino]-6-oxohexyl]-N'-[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]phenyl]butanediamide?

N-[6-[[4-[[6-[[6-[[4-[[6-[6-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]hexylamino]-6-oxohexyl]carbamoyl]phenyl]methylamino]-6-oxohexyl]amino]-6-oxohexyl]carbamoyl]phenyl]methylamino]-6-oxohexyl]-N'-[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]phenyl]butanediamide has a molecular weight of 1605.30 g/mol, XLogP of 14.72, 50 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[4-[[6-[[6-[[4-[[6-[6-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]hexylamino]-6-oxohexyl]carbamoyl]phenyl]methylamino]-6-oxohexyl]amino]-6-oxohexyl]carbamoyl]phenyl]methylamino]-6-oxohexyl]-N'-[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]phenyl]butanediamide is sourced from PubChem (CID 155565531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).