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

C68H84Cl3N9O7 — CID 155551269

IUPACN-[6-[[4-[[6-[6-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]hexylamino]-6-oxohexyl]carbamoyl]phenyl]methylamino]-6-oxohexyl]-N'-[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]phenyl]butanediamide
SMILESCCCN(CCc1ccc(NC(=O)CCC(=O)NCCCCCC(=O)NCc2ccc(C(=O)NCCCCCC(=O)NCCCCCCNC(=O)c3nn(-c4ccc(Cl)cc4Cl)c(-c4ccc(Cl)cc4)c3C)cc2)cc1)C1CCc2c(O)cccc2C1
InChIInChI=1S/C68H84Cl3N9O7/c1-3-42-79(56-32-33-57-52(44-56)15-14-16-60(57)81)43-37-48-21-30-55(31-22-48)77-64(85)36-35-63(84)73-39-12-6-9-18-62(83)76-46-49-19-23-51(24-20-49)67(86)74-40-13-7-8-17-61(82)72-38-10-4-5-11-41-75-68(87)65-47(2)66(50-25-27-53(69)28-26-50)80(78-65)59-34-29-54(70)45-58(59)71/h14-16,19-31,34,45,56,81H,3-13,17-18,32-33,35-44,46H2,1-2H3,(H,72,82)(H,73,84)(H,74,86)(H,75,87)(H,76,83)(H,77,85)
InChIKeyMWDRDYKQKODQGI-UHFFFAOYSA-N
MW1245.83 g/mol
LogP12.43
Rot. Bonds35

About N-[6-[[4-[[6-[6-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]hexylamino]-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-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]hexylamino]-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 155551269) has the molecular formula C68H84Cl3N9O7 and a molecular weight of 1245.83 g/mol. Its IUPAC name is N-[6-[[4-[[6-[6-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]hexylamino]-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 NameN-[6-[[4-[[6-[6-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]hexylamino]-6-oxohexyl]carbamoyl]phenyl]methylamino]-6-oxohexyl]-N'-[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]phenyl]butanediamide
PubChem CID155551269
Molecular FormulaC68H84Cl3N9O7
Molecular Weight1245.83 g/mol
Exact Mass1243.56
IUPAC NameN-[6-[[4-[[6-[6-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]hexylamino]-6-oxohexyl]carbamoyl]phenyl]methylamino]-6-oxohexyl]-N'-[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]phenyl]butanediamide
SMILESCCCN(CCc1ccc(NC(=O)CCC(=O)NCCCCCC(=O)NCc2ccc(C(=O)NCCCCCC(=O)NCCCCCCNC(=O)c3nn(-c4ccc(Cl)cc4Cl)c(-c4ccc(Cl)cc4)c3C)cc2)cc1)C1CCc2c(O)cccc2C1
InChIInChI=1S/C68H84Cl3N9O7/c1-3-42-79(56-32-33-57-52(44-56)15-14-16-60(57)81)43-37-48-21-30-55(31-22-48)77-64(85)36-35-63(84)73-39-12-6-9-18-62(83)76-46-49-19-23-51(24-20-49)67(86)74-40-13-7-8-17-61(82)72-38-10-4-5-11-41-75-68(87)65-47(2)66(50-25-27-53(69)28-26-50)80(78-65)59-34-29-54(70)45-58(59)71/h14-16,19-31,34,45,56,81H,3-13,17-18,32-33,35-44,46H2,1-2H3,(H,72,82)(H,73,84)(H,74,86)(H,75,87)(H,76,83)(H,77,85)
InChIKeyMWDRDYKQKODQGI-UHFFFAOYSA-N
XLogP12.43
TPSA215.89 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds35
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001245.83
LogP ≤ 512.43
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Related Compounds

N-[(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]-N'-[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]phenyl]butanediamide
CID 155532666
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
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
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
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-(1-piperidyl)pyrazole-3-carboxamide; (5Z,8Z,11Z,14Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]icosa-5,8,11,14-tetraenamide
CID 6483060
N-cyclohexyl-1-(2,4-dichlorophenyl)-5-(4-hydroxyphenyl)-4-methyl-1H-pyrazole-3-carboxamide
CID 136109962
1-(2,4-Dichlorophenyl)-4-dimethylaminomethyl-5-(4-hydroxyphenyl)-1H-pyrazole-3-carboxylic acid cyclohexylamide
CID 136335240
1-(2,4-dichlorophenyl)-N-[3-(dimethylamino)cyclohexyl]-5-(4-hydroxyphenyl)-4-methyl-1H-pyrazole-3-carboxamide
CID 136343941
N-(3-aminocyclohexyl)-1-(2,4-dichlorophenyl)-5-(4-hydroxyphenyl)-4-methyl-1H-pyrazole-3-carboxamide
CID 136343942
[3-[[1-(2,4-Dichlorophenyl)-5-(4-hydroxyphenyl)-4-methylpyrazole-3-carbonyl]amino]cyclohexyl]carbamic acid
CID 136364859
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[1-(4-hydroxyphenyl)piperidin-4-yl]-4-methylpyrazole-3-carboxamide
CID 71491641

Frequently Asked Questions

What is the IUPAC name of N-[6-[[4-[[6-[6-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]hexylamino]-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-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]hexylamino]-6-oxohexyl]carbamoyl]phenyl]methylamino]-6-oxohexyl]-N'-[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]phenyl]butanediamide (CID 155551269) is N-[6-[[4-[[6-[6-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]hexylamino]-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-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]hexylamino]-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-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]hexylamino]-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)NCCCCCCNC(=O)c3nn(-c4ccc(Cl)cc4Cl)c(-c4ccc(Cl)cc4)c3C)cc2)cc1)C1CCc2c(O)cccc2C1.
What is the InChIKey of N-[6-[[4-[[6-[6-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]hexylamino]-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 MWDRDYKQKODQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H84Cl3N9O7/c1-3-42-79(56-32-33-57-52(44-56)15-14-16-60(57)81)43-37-48-21-30-55(31-22-48)77-64(85)36-35-63(84)73-39-12-6-9-18-62(83)76-46-49-19-23-51(24-20-49)67(86)74-40-13-7-8-17-61(82)72-38-10-4-5-11-41-75-68(87)65-47(2)66(50-25-27-53(69)28-26-50)80(78-65)59-34-29-54(70)45-58(59)71/h14-16,19-31,34,45,56,81H,3-13,17-18,32-33,35-44,46H2,1-2H3,(H,72,82)(H,73,84)(H,74,86)(H,75,87)(H,76,83)(H,77,85).
What are the key properties of N-[6-[[4-[[6-[6-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]hexylamino]-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-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]hexylamino]-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 1245.83 g/mol, XLogP of 12.43, 35 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[4-[[6-[6-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]hexylamino]-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 155551269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).