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

C56H64N10O7S — CID 170995422

IUPAC(2S,4R)-1-[(2S)-2-[6-[[2-[[(3S)-1-[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]benzoyl]piperidin-3-yl]amino]acetyl]amino]hexanoylamino]-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)CCCCCNC(=O)CN[C@H]2CCCN(C(=O)c3ccc(-c4ccc5ncc(-c6cc7ccccc7o6)n5n4)cc3)C2)C(C)(C)C)cc1
InChIInChI=1S/C56H64N10O7S/c1-35-51(74-34-61-35)38-17-15-36(16-18-38)29-60-53(70)44-28-42(67)33-65(44)55(72)52(56(2,3)4)62-49(68)14-6-5-9-25-57-50(69)31-58-41-12-10-26-64(32-41)54(71)39-21-19-37(20-22-39)43-23-24-48-59-30-45(66(48)63-43)47-27-40-11-7-8-13-46(40)73-47/h7-8,11,13,15-24,27,30,34,41-42,44,52,58,67H,5-6,9-10,12,14,25-26,28-29,31-33H2,1-4H3,(H,57,69)(H,60,70)(H,62,68)/t41-,42+,44-,52+/m0/s1
InChIKeyYRLSZYYQPDXVIO-ZDDBSSAHSA-N
MW1021.26 g/mol
LogP6.92
Rot. Bonds18

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

(2S,4R)-1-[(2S)-2-[6-[[2-[[(3S)-1-[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]benzoyl]piperidin-3-yl]amino]acetyl]amino]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 170995422) has the molecular formula C56H64N10O7S and a molecular weight of 1021.26 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[6-[[2-[[(3S)-1-[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]benzoyl]piperidin-3-yl]amino]acetyl]amino]hexanoylamino]-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-[6-[[2-[[(3S)-1-[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]benzoyl]piperidin-3-yl]amino]acetyl]amino]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID170995422
Molecular FormulaC56H64N10O7S
Molecular Weight1021.26 g/mol
Exact Mass1020.47
IUPAC Name(2S,4R)-1-[(2S)-2-[6-[[2-[[(3S)-1-[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]benzoyl]piperidin-3-yl]amino]acetyl]amino]hexanoylamino]-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)CCCCCNC(=O)CN[C@H]2CCCN(C(=O)c3ccc(-c4ccc5ncc(-c6cc7ccccc7o6)n5n4)cc3)C2)C(C)(C)C)cc1
InChIInChI=1S/C56H64N10O7S/c1-35-51(74-34-61-35)38-17-15-36(16-18-38)29-60-53(70)44-28-42(67)33-65(44)55(72)52(56(2,3)4)62-49(68)14-6-5-9-25-57-50(69)31-58-41-12-10-26-64(32-41)54(71)39-21-19-37(20-22-39)43-23-24-48-59-30-45(66(48)63-43)47-27-40-11-7-8-13-46(40)73-47/h7-8,11,13,15-24,27,30,34,41-42,44,52,58,67H,5-6,9-10,12,14,25-26,28-29,31-33H2,1-4H3,(H,57,69)(H,60,70)(H,62,68)/t41-,42+,44-,52+/m0/s1
InChIKeyYRLSZYYQPDXVIO-ZDDBSSAHSA-N
XLogP6.92
TPSA216.40 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001021.26
LogP ≤ 56.92
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-[6-[[2-[[(3S)-1-[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]benzoyl]piperidin-3-yl]amino]acetyl]amino]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide with MolForge

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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-[6-[[2-[[(3S)-1-[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]benzoyl]piperidin-3-yl]amino]acetyl]amino]hexanoylamino]-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-[6-[[2-[[(3S)-1-[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]benzoyl]piperidin-3-yl]amino]acetyl]amino]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 170995422) is (2S,4R)-1-[(2S)-2-[6-[[2-[[(3S)-1-[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]benzoyl]piperidin-3-yl]amino]acetyl]amino]hexanoylamino]-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-[6-[[2-[[(3S)-1-[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]benzoyl]piperidin-3-yl]amino]acetyl]amino]hexanoylamino]-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-[6-[[2-[[(3S)-1-[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]benzoyl]piperidin-3-yl]amino]acetyl]amino]hexanoylamino]-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)CCCCCNC(=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-[6-[[2-[[(3S)-1-[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]benzoyl]piperidin-3-yl]amino]acetyl]amino]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is YRLSZYYQPDXVIO-ZDDBSSAHSA-N. The full InChI is InChI=1S/C56H64N10O7S/c1-35-51(74-34-61-35)38-17-15-36(16-18-38)29-60-53(70)44-28-42(67)33-65(44)55(72)52(56(2,3)4)62-49(68)14-6-5-9-25-57-50(69)31-58-41-12-10-26-64(32-41)54(71)39-21-19-37(20-22-39)43-23-24-48-59-30-45(66(48)63-43)47-27-40-11-7-8-13-46(40)73-47/h7-8,11,13,15-24,27,30,34,41-42,44,52,58,67H,5-6,9-10,12,14,25-26,28-29,31-33H2,1-4H3,(H,57,69)(H,60,70)(H,62,68)/t41-,42+,44-,52+/m0/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[6-[[2-[[(3S)-1-[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]benzoyl]piperidin-3-yl]amino]acetyl]amino]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-[6-[[2-[[(3S)-1-[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]benzoyl]piperidin-3-yl]amino]acetyl]amino]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1021.26 g/mol, XLogP of 6.92, 18 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-[6-[[2-[[(3S)-1-[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]benzoyl]piperidin-3-yl]amino]acetyl]amino]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170995422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).