N-[8-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]-8-oxooctyl]-4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzamide

C59H61N13O6S2 — CID 166554661

IUPACN-[8-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]-8-oxooctyl]-4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzamide
SMILESC[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(-c4ccc(CNC(=O)CCCCCCCNC(=O)c5ccc(-c6csc(-n7[nH]c(-c8ccccc8)c(/N=N/c8nccs8)c7=O)n6)cc5)cc4)n(C)nc3c2=O)CC1)c1ccccc1
InChIInChI=1S/C59H61N13O6S2/c1-39(41-14-8-6-9-15-41)34-48(74)70-31-27-59(78,28-32-70)37-71-38-63-50-52(55(71)76)67-69(2)53(50)44-21-19-40(20-22-44)35-62-47(73)18-12-4-3-5-13-29-60-54(75)45-25-23-42(24-26-45)46-36-80-58(64-46)72-56(77)51(65-66-57-61-30-33-79-57)49(68-72)43-16-10-7-11-17-43/h6-11,14-17,19-26,30,33,36,38-39,68,78H,3-5,12-13,18,27-29,31-32,34-35,37H2,1-2H3,(H,60,75)(H,62,73)/b66-65+/t39-/m1/s1
InChIKeyGFBLAZLFQOREMN-UVGXXRDWSA-N
MW1112.36 g/mol
LogP9.87
Rot. Bonds22

About N-[8-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]-8-oxooctyl]-4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzamide

N-[8-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]-8-oxooctyl]-4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzamide (PubChem CID 166554661) has the molecular formula C59H61N13O6S2 and a molecular weight of 1112.36 g/mol. Its IUPAC name is N-[8-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]-8-oxooctyl]-4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzamide.

Molecular Properties

Compound NameN-[8-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]-8-oxooctyl]-4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzamide
PubChem CID166554661
Molecular FormulaC59H61N13O6S2
Molecular Weight1112.36 g/mol
Exact Mass1111.43
IUPAC NameN-[8-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]-8-oxooctyl]-4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzamide
SMILESC[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(-c4ccc(CNC(=O)CCCCCCCNC(=O)c5ccc(-c6csc(-n7[nH]c(-c8ccccc8)c(/N=N/c8nccs8)c7=O)n6)cc5)cc4)n(C)nc3c2=O)CC1)c1ccccc1
InChIInChI=1S/C59H61N13O6S2/c1-39(41-14-8-6-9-15-41)34-48(74)70-31-27-59(78,28-32-70)37-71-38-63-50-52(55(71)76)67-69(2)53(50)44-21-19-40(20-22-44)35-62-47(73)18-12-4-3-5-13-29-60-54(75)45-25-23-42(24-26-45)46-36-80-58(64-46)72-56(77)51(65-66-57-61-30-33-79-57)49(68-72)43-16-10-7-11-17-43/h6-11,14-17,19-26,30,33,36,38-39,68,78H,3-5,12-13,18,27-29,31-32,34-35,37H2,1-2H3,(H,60,75)(H,62,73)/b66-65+/t39-/m1/s1
InChIKeyGFBLAZLFQOREMN-UVGXXRDWSA-N
XLogP9.87
TPSA239.74 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds22
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001112.36
LogP ≤ 59.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze N-[8-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]-8-oxooctyl]-4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzamide with MolForge

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Related Compounds

N-[4-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-oxobutyl]-4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzamide
CID 166554643
N-hydroxy-4-[[[4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzoyl]amino]methyl]benzamide
CID 162673027
5-[2-(2-ethenyl-4,5-dihydroxyphenyl)ethylamino]-N-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]pentanamide
CID 166555256
N-(2-morpholin-4-ylethyl)-4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzamide
CID 142488217
tert-butyl N-[2-[2-[2-[2-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 166556096
3-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]benzoic acid
CID 134451364
1-[2-[[4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzoyl]amino]ethyl]piperidine-4-carboxamide
CID 175935148
3-[4-[3-(3,6-dibromocarbazol-9-yl)-2-oxopropyl]piperazin-1-yl]-N-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]propanamide
CID 166555323
3-[4-(1-aminocyclopropyl)phenyl]-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
CID 134451446
N-[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]ethyl]-8-[[2-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]acetyl]amino]octanamide
CID 172580335
4-[3-[4-[[1-[9-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]-9-oxononyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide
CID 166555272
4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzaldehyde
CID 168958634

Frequently Asked Questions

What is the IUPAC name of N-[8-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]-8-oxooctyl]-4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzamide?
The IUPAC name of N-[8-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]-8-oxooctyl]-4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzamide (CID 166554661) is N-[8-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]-8-oxooctyl]-4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzamide.
What is the SMILES notation for N-[8-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]-8-oxooctyl]-4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzamide?
The canonical SMILES for N-[8-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]-8-oxooctyl]-4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzamide is C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(-c4ccc(CNC(=O)CCCCCCCNC(=O)c5ccc(-c6csc(-n7[nH]c(-c8ccccc8)c(/N=N/c8nccs8)c7=O)n6)cc5)cc4)n(C)nc3c2=O)CC1)c1ccccc1.
What is the InChIKey of N-[8-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]-8-oxooctyl]-4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzamide?
The InChIKey is GFBLAZLFQOREMN-UVGXXRDWSA-N. The full InChI is InChI=1S/C59H61N13O6S2/c1-39(41-14-8-6-9-15-41)34-48(74)70-31-27-59(78,28-32-70)37-71-38-63-50-52(55(71)76)67-69(2)53(50)44-21-19-40(20-22-44)35-62-47(73)18-12-4-3-5-13-29-60-54(75)45-25-23-42(24-26-45)46-36-80-58(64-46)72-56(77)51(65-66-57-61-30-33-79-57)49(68-72)43-16-10-7-11-17-43/h6-11,14-17,19-26,30,33,36,38-39,68,78H,3-5,12-13,18,27-29,31-32,34-35,37H2,1-2H3,(H,60,75)(H,62,73)/b66-65+/t39-/m1/s1.
What are the key properties of N-[8-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]-8-oxooctyl]-4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzamide?
N-[8-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]-8-oxooctyl]-4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzamide has a molecular weight of 1112.36 g/mol, XLogP of 9.87, 22 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]-8-oxooctyl]-4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzamide is sourced from PubChem (CID 166554661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).