(2S,4R)-1-[(2S)-2-[8-[[2-[[(3S)-1-[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]benzoyl]piperidin-3-yl]amino]acetyl]amino]octanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C58H68N10O7S — CID 170995425

IUPAC(2S,4R)-1-[(2S)-2-[8-[[2-[[(3S)-1-[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]benzoyl]piperidin-3-yl]amino]acetyl]amino]octanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCNC(=O)CN[C@H]2CCCN(C(=O)c3ccc(-c4ccc5ncc(-c6cc7ccccc7o6)n5n4)cc3)C2)C(C)(C)C)cc1
InChIInChI=1S/C58H68N10O7S/c1-37-53(76-36-63-37)40-19-17-38(18-20-40)31-62-55(72)46-30-44(69)35-67(46)57(74)54(58(2,3)4)64-51(70)16-8-6-5-7-11-27-59-52(71)33-60-43-14-12-28-66(34-43)56(73)41-23-21-39(22-24-41)45-25-26-50-61-32-47(68(50)65-45)49-29-42-13-9-10-15-48(42)75-49/h9-10,13,15,17-26,29,32,36,43-44,46,54,60,69H,5-8,11-12,14,16,27-28,30-31,33-35H2,1-4H3,(H,59,71)(H,62,72)(H,64,70)/t43-,44+,46-,54+/m0/s1
InChIKeyMVFGNTMDPQQDMW-IMIORNNGSA-N
MW1049.31 g/mol
LogP7.70
Rot. Bonds20

About (2S,4R)-1-[(2S)-2-[8-[[2-[[(3S)-1-[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]benzoyl]piperidin-3-yl]amino]acetyl]amino]octanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[8-[[2-[[(3S)-1-[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]benzoyl]piperidin-3-yl]amino]acetyl]amino]octanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 170995425) has the molecular formula C58H68N10O7S and a molecular weight of 1049.31 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[8-[[2-[[(3S)-1-[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]benzoyl]piperidin-3-yl]amino]acetyl]amino]octanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-[8-[[2-[[(3S)-1-[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]benzoyl]piperidin-3-yl]amino]acetyl]amino]octanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID170995425
Molecular FormulaC58H68N10O7S
Molecular Weight1049.31 g/mol
Exact Mass1048.50
IUPAC Name(2S,4R)-1-[(2S)-2-[8-[[2-[[(3S)-1-[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]benzoyl]piperidin-3-yl]amino]acetyl]amino]octanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCNC(=O)CN[C@H]2CCCN(C(=O)c3ccc(-c4ccc5ncc(-c6cc7ccccc7o6)n5n4)cc3)C2)C(C)(C)C)cc1
InChIInChI=1S/C58H68N10O7S/c1-37-53(76-36-63-37)40-19-17-38(18-20-40)31-62-55(72)46-30-44(69)35-67(46)57(74)54(58(2,3)4)64-51(70)16-8-6-5-7-11-27-59-52(71)33-60-43-14-12-28-66(34-43)56(73)41-23-21-39(22-24-41)45-25-26-50-61-32-47(68(50)65-45)49-29-42-13-9-10-15-48(42)75-49/h9-10,13,15,17-26,29,32,36,43-44,46,54,60,69H,5-8,11-12,14,16,27-28,30-31,33-35H2,1-4H3,(H,59,71)(H,62,72)(H,64,70)/t43-,44+,46-,54+/m0/s1
InChIKeyMVFGNTMDPQQDMW-IMIORNNGSA-N
XLogP7.70
TPSA216.40 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001049.31
LogP ≤ 57.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2S,4R)-1-[(2S)-2-[8-[[2-[[(3S)-1-[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]benzoyl]piperidin-3-yl]amino]acetyl]amino]octanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

PROTAC EED degrader-2
CID 145925664
(2S,4R)-1-((S)-2-(4-(4-(5-((Furan-2-ylmethyl)amino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl)benzamido)butanamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide
CID 146014466
PROTAC EED degrader-1
CID 145925663
(2S,4R)-1-[(2S)-2-[[2-[4-[2-[3-[6-amino-5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-pyridinyl]propanoylamino]ethoxy]phenoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 168271399
(2S,4R)-1-[(2S)-2-[[2-[2-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 139465967
(2S,4R)-N-[[2-[4-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]butoxy]butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
CID 139465994
4-[4-[[6-methoxy-2-(6-methylimidazo[1,2-b]pyridazin-2-yl)-1-benzofuran-4-yl]oxymethyl]-1,3-thiazol-2-yl]-N,N-dimethylbenzamide
CID 117981503
4-[4-[[6-methoxy-2-(6-methylimidazo[1,2-b]pyridazin-2-yl)-1-benzofuran-4-yl]oxymethyl]-5-methyl-1,3-thiazol-2-yl]-N,N-dimethylbenzamide
CID 117981505
4-[[6-Methoxy-2-(6-methylimidazo[1,2-b]pyridazin-2-yl)-1-benzofuran-4-yl]oxymethyl]-2-[4-(4-methylphenyl)oxan-4-yl]-1,3-thiazole
CID 117981525
(2R,4S)-1-[(2S)-2-[7-[[2-[5-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-1,3,4-oxadiazol-2-yl]benzoyl]amino]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 163408778
(2S,4R)-N-[[2-[3-[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropoxy]propoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
CID 139466003
2-[4-[4-[[6-Methoxy-2-(6-methylimidazo[1,2-b]pyridazin-2-yl)-1-benzofuran-4-yl]oxymethyl]-1,3-thiazol-2-yl]piperazin-1-yl]ethanol
CID 117981526

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[8-[[2-[[(3S)-1-[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]benzoyl]piperidin-3-yl]amino]acetyl]amino]octanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-2-[8-[[2-[[(3S)-1-[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]benzoyl]piperidin-3-yl]amino]acetyl]amino]octanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 170995425) is (2S,4R)-1-[(2S)-2-[8-[[2-[[(3S)-1-[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]benzoyl]piperidin-3-yl]amino]acetyl]amino]octanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-[8-[[2-[[(3S)-1-[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]benzoyl]piperidin-3-yl]amino]acetyl]amino]octanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-2-[8-[[2-[[(3S)-1-[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]benzoyl]piperidin-3-yl]amino]acetyl]amino]octanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCNC(=O)CN[C@H]2CCCN(C(=O)c3ccc(-c4ccc5ncc(-c6cc7ccccc7o6)n5n4)cc3)C2)C(C)(C)C)cc1.
What is the InChIKey of (2S,4R)-1-[(2S)-2-[8-[[2-[[(3S)-1-[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]benzoyl]piperidin-3-yl]amino]acetyl]amino]octanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is MVFGNTMDPQQDMW-IMIORNNGSA-N. The full InChI is InChI=1S/C58H68N10O7S/c1-37-53(76-36-63-37)40-19-17-38(18-20-40)31-62-55(72)46-30-44(69)35-67(46)57(74)54(58(2,3)4)64-51(70)16-8-6-5-7-11-27-59-52(71)33-60-43-14-12-28-66(34-43)56(73)41-23-21-39(22-24-41)45-25-26-50-61-32-47(68(50)65-45)49-29-42-13-9-10-15-48(42)75-49/h9-10,13,15,17-26,29,32,36,43-44,46,54,60,69H,5-8,11-12,14,16,27-28,30-31,33-35H2,1-4H3,(H,59,71)(H,62,72)(H,64,70)/t43-,44+,46-,54+/m0/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[8-[[2-[[(3S)-1-[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]benzoyl]piperidin-3-yl]amino]acetyl]amino]octanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-[8-[[2-[[(3S)-1-[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]benzoyl]piperidin-3-yl]amino]acetyl]amino]octanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1049.31 g/mol, XLogP of 7.70, 20 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-[8-[[2-[[(3S)-1-[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]benzoyl]piperidin-3-yl]amino]acetyl]amino]octanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170995425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).