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

C64H83Cl3N10O8 — CID 155532666

IUPACN-[(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
SMILESCCCN(CCc1ccc(NC(=O)CCC(=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
InChIInChI=1S/C64H83Cl3N10O8/c1-5-38-76(51-28-29-52-47(40-51)15-14-18-57(52)80)39-33-45-19-26-50(27-20-45)74-59(82)32-31-58(81)68-34-12-8-16-54(72-43(3)78)63(84)70-37-13-9-17-55(73-44(4)79)62(83)69-35-10-6-7-11-36-71-64(85)60-42(2)61(46-21-23-48(65)24-22-46)77(75-60)56-30-25-49(66)41-53(56)67/h14-15,18-27,30,41,51,54-55,80H,5-13,16-17,28-29,31-40H2,1-4H3,(H,68,81)(H,69,83)(H,70,84)(H,71,85)(H,72,78)(H,73,79)(H,74,82)/t51?,54-,55-/m0/s1
InChIKeyAIXGSHLFBFGRFX-SKQKWFJKSA-N
MW1226.79 g/mol
LogP9.73
Rot. Bonds34

About 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

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 (PubChem CID 155532666) has the molecular formula C64H83Cl3N10O8 and a molecular weight of 1226.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID155532666
Molecular FormulaC64H83Cl3N10O8
Molecular Weight1226.79 g/mol
Exact Mass1224.55
IUPAC NameN-[(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
SMILESCCCN(CCc1ccc(NC(=O)CCC(=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
InChIInChI=1S/C64H83Cl3N10O8/c1-5-38-76(51-28-29-52-47(40-51)15-14-18-57(52)80)39-33-45-19-26-50(27-20-45)74-59(82)32-31-58(81)68-34-12-8-16-54(72-43(3)78)63(84)70-37-13-9-17-55(73-44(4)79)62(83)69-35-10-6-7-11-36-71-64(85)60-42(2)61(46-21-23-48(65)24-22-46)77(75-60)56-30-25-49(66)41-53(56)67/h14-15,18-27,30,41,51,54-55,80H,5-13,16-17,28-29,31-40H2,1-4H3,(H,68,81)(H,69,83)(H,70,84)(H,71,85)(H,72,78)(H,73,79)(H,74,82)/t51?,54-,55-/m0/s1
InChIKeyAIXGSHLFBFGRFX-SKQKWFJKSA-N
XLogP9.73
TPSA244.99 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds34
Heavy Atoms85
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001226.79
LogP ≤ 59.73
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCN(CCc1ccc(NC(=O)CCC(=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-[(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?
The InChIKey is AIXGSHLFBFGRFX-SKQKWFJKSA-N. The full InChI is InChI=1S/C64H83Cl3N10O8/c1-5-38-76(51-28-29-52-47(40-51)15-14-18-57(52)80)39-33-45-19-26-50(27-20-45)74-59(82)32-31-58(81)68-34-12-8-16-54(72-43(3)78)63(84)70-37-13-9-17-55(73-44(4)79)62(83)69-35-10-6-7-11-36-71-64(85)60-42(2)61(46-21-23-48(65)24-22-46)77(75-60)56-30-25-49(66)41-53(56)67/h14-15,18-27,30,41,51,54-55,80H,5-13,16-17,28-29,31-40H2,1-4H3,(H,68,81)(H,69,83)(H,70,84)(H,71,85)(H,72,78)(H,73,79)(H,74,82)/t51?,54-,55-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 1226.79 g/mol, XLogP of 9.73, 34 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155532666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).