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

C76H105Cl3N12O14 — CID 155552609

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

N-[2-[2-[2-[2-[2-[2-[[(5S)-5-acetamido-6-[[(5S)-5-acetamido-6-[6-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]hexylamino]-6-oxohexyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]-N'-[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]phenyl]butanediamide (PubChem CID 155552609) has the molecular formula C76H105Cl3N12O14 and a molecular weight of 1517.10 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[2-[2-[[(5S)-5-acetamido-6-[[(5S)-5-acetamido-6-[6-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]hexylamino]-6-oxohexyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]-N'-[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]phenyl]butanediamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[2-[2-[2-[[(5S)-5-acetamido-6-[[(5S)-5-acetamido-6-[6-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]hexylamino]-6-oxohexyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]-N'-[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]phenyl]butanediamide
• PubChem CID: 155552609
• Molecular Formula: C76H105Cl3N12O14
• Molecular Weight: 1517.10 g/mol
• Exact Mass: 1514.69
• IUPAC Name: N-[2-[2-[2-[2-[2-[2-[[(5S)-5-acetamido-6-[[(5S)-5-acetamido-6-[6-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]hexylamino]-6-oxohexyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]-N'-[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]phenyl]butanediamide
• SMILES: CCCN(CCc1ccc(NC(=O)CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCCC[C@H](NC(C)=O)C(=O)NCCCC[C@H](NC(C)=O)C(=O)NCCCCCCNC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)cc1)C1CCc2c(O)cccc2C1
• InChI: InChI=1S/C76H105Cl3N12O14/c1-5-40-90(61-28-29-62-57(48-61)15-14-18-67(62)94)41-33-55-19-26-60(27-20-55)88-69(96)32-31-68(95)81-38-42-102-44-47-105-51-71(98)82-39-43-103-45-46-104-50-70(97)80-34-12-8-16-64(86-53(3)92)75(100)84-37-13-9-17-65(87-54(4)93)74(99)83-35-10-6-7-11-36-85-76(101)72-52(2)73(56-21-23-58(77)24-22-56)91(89-72)66-30-25-59(78)49-63(66)79/h14-15,18-27,30,49,61,64-65,94H,5-13,16-17,28-29,31-48,50-51H2,1-4H3,(H,80,97)(H,81,95)(H,82,98)(H,83,99)(H,84,100)(H,85,101)(H,86,92)(H,87,93)(H,88,96)/t61?,64-,65-/m0/s1
• InChIKey: OQARJAMVLWZKHI-WDYRZJDSSA-N
• XLogP: 8.03
• TPSA: 340.11 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 50
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1517.10
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-[2-[2-[2-[2-[2-[[(5S)-5-acetamido-6-[[(5S)-5-acetamido-6-[6-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]hexylamino]-6-oxohexyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]-N'-[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]phenyl]butanediamide (CID 155552609) is N-[2-[2-[2-[2-[2-[2-[[(5S)-5-acetamido-6-[[(5S)-5-acetamido-6-[6-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]hexylamino]-6-oxohexyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]-N'-[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]phenyl]butanediamide.

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

The canonical SMILES for N-[2-[2-[2-[2-[2-[2-[[(5S)-5-acetamido-6-[[(5S)-5-acetamido-6-[6-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]hexylamino]-6-oxohexyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]-N'-[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]phenyl]butanediamide is CCCN(CCc1ccc(NC(=O)CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCCC[C@H](NC(C)=O)C(=O)NCCCC[C@H](NC(C)=O)C(=O)NCCCCCCNC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)cc1)C1CCc2c(O)cccc2C1.

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

The InChIKey is OQARJAMVLWZKHI-WDYRZJDSSA-N. The full InChI is InChI=1S/C76H105Cl3N12O14/c1-5-40-90(61-28-29-62-57(48-61)15-14-18-67(62)94)41-33-55-19-26-60(27-20-55)88-69(96)32-31-68(95)81-38-42-102-44-47-105-51-71(98)82-39-43-103-45-46-104-50-70(97)80-34-12-8-16-64(86-53(3)92)75(100)84-37-13-9-17-65(87-54(4)93)74(99)83-35-10-6-7-11-36-85-76(101)72-52(2)73(56-21-23-58(77)24-22-56)91(89-72)66-30-25-59(78)49-63(66)79/h14-15,18-27,30,49,61,64-65,94H,5-13,16-17,28-29,31-48,50-51H2,1-4H3,(H,80,97)(H,81,95)(H,82,98)(H,83,99)(H,84,100)(H,85,101)(H,86,92)(H,87,93)(H,88,96)/t61?,64-,65-/m0/s1.

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

N-[2-[2-[2-[2-[2-[2-[[(5S)-5-acetamido-6-[[(5S)-5-acetamido-6-[6-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]hexylamino]-6-oxohexyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]-N'-[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]phenyl]butanediamide has a molecular weight of 1517.10 g/mol, XLogP of 8.03, 50 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[2-[2-[2-[[(5S)-5-acetamido-6-[[(5S)-5-acetamido-6-[6-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]hexylamino]-6-oxohexyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]-N'-[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]phenyl]butanediamide is sourced from PubChem (CID 155552609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).