N-[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]ethyl]-N'-[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]phenyl]butanediamide

C70H94Cl3N11O11 — CID 155530882

About N-[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]ethyl]-N'-[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]phenyl]butanediamide

N-[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]ethyl]-N'-[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]phenyl]butanediamide (PubChem CID 155530882) has the molecular formula C70H94Cl3N11O11 and a molecular weight of 1371.95 g/mol. Its IUPAC name is N-[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]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-[[(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]ethyl]-N'-[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]phenyl]butanediamide
• PubChem CID: 155530882
• Molecular Formula: C70H94Cl3N11O11
• Molecular Weight: 1371.95 g/mol
• Exact Mass: 1369.62
• IUPAC Name: N-[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]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)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/C70H94Cl3N11O11/c1-5-39-83(56-28-29-57-52(44-56)15-14-18-62(57)87)40-33-50-19-26-55(27-20-50)81-64(89)32-31-63(88)75-38-41-94-42-43-95-46-65(90)74-34-12-8-16-59(79-48(3)85)69(92)77-37-13-9-17-60(80-49(4)86)68(91)76-35-10-6-7-11-36-78-70(93)66-47(2)67(51-21-23-53(71)24-22-51)84(82-66)61-30-25-54(72)45-58(61)73/h14-15,18-27,30,45,56,59-60,87H,5-13,16-17,28-29,31-44,46H2,1-4H3,(H,74,90)(H,75,88)(H,76,91)(H,77,92)(H,78,93)(H,79,85)(H,80,86)(H,81,89)/t56?,59-,60-/m0/s1
• InChIKey: UKWWEYXNSCXUAW-RZXSSXJESA-N
• XLogP: 8.88
• TPSA: 292.55 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 42
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1371.95
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

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-[[(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]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-[[(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]ethyl]-N'-[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]phenyl]butanediamide (CID 155530882) is N-[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]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-[[(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]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-[[(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]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)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-[[(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]ethyl]-N'-[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]phenyl]butanediamide?

The InChIKey is UKWWEYXNSCXUAW-RZXSSXJESA-N. The full InChI is InChI=1S/C70H94Cl3N11O11/c1-5-39-83(56-28-29-57-52(44-56)15-14-18-62(57)87)40-33-50-19-26-55(27-20-50)81-64(89)32-31-63(88)75-38-41-94-42-43-95-46-65(90)74-34-12-8-16-59(79-48(3)85)69(92)77-37-13-9-17-60(80-49(4)86)68(91)76-35-10-6-7-11-36-78-70(93)66-47(2)67(51-21-23-53(71)24-22-51)84(82-66)61-30-25-54(72)45-58(61)73/h14-15,18-27,30,45,56,59-60,87H,5-13,16-17,28-29,31-44,46H2,1-4H3,(H,74,90)(H,75,88)(H,76,91)(H,77,92)(H,78,93)(H,79,85)(H,80,86)(H,81,89)/t56?,59-,60-/m0/s1.

What are the key properties of N-[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]ethyl]-N'-[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]phenyl]butanediamide?

N-[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]ethyl]-N'-[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]phenyl]butanediamide has a molecular weight of 1371.95 g/mol, XLogP of 8.88, 42 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[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]ethyl]-N'-[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]phenyl]butanediamide is sourced from PubChem (CID 155530882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).