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

C55H62N10O7S — CID 170995420

IUPAC(2S,4R)-1-[(2R)-2-[5-[[2-[[(3S)-1-[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]benzoyl]piperidin-3-yl]amino]acetyl]amino]pentanoylamino]-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)CCCCNC(=O)CN[C@H]2CCCN(C(=O)c3ccc(-c4ccc5ncc(-c6cc7ccccc7o6)n5n4)cc3)C2)C(C)(C)C)cc1
InChIInChI=1S/C55H62N10O7S/c1-34-50(73-33-60-34)37-16-14-35(15-17-37)28-59-52(69)43-27-41(66)32-64(43)54(71)51(55(2,3)4)61-48(67)13-7-8-24-56-49(68)30-57-40-11-9-25-63(31-40)53(70)38-20-18-36(19-21-38)42-22-23-47-58-29-44(65(47)62-42)46-26-39-10-5-6-12-45(39)72-46/h5-6,10,12,14-23,26,29,33,40-41,43,51,57,66H,7-9,11,13,24-25,27-28,30-32H2,1-4H3,(H,56,68)(H,59,69)(H,61,67)/t40-,41+,43-,51-/m0/s1
InChIKeyVDYUVXNLGQEELM-LSJIEEOVSA-N
MW1007.23 g/mol
LogP6.53
Rot. Bonds17

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

(2S,4R)-1-[(2R)-2-[5-[[2-[[(3S)-1-[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]benzoyl]piperidin-3-yl]amino]acetyl]amino]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 170995420) has the molecular formula C55H62N10O7S and a molecular weight of 1007.23 g/mol. Its IUPAC name is (2S,4R)-1-[(2R)-2-[5-[[2-[[(3S)-1-[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]benzoyl]piperidin-3-yl]amino]acetyl]amino]pentanoylamino]-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-[(2R)-2-[5-[[2-[[(3S)-1-[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]benzoyl]piperidin-3-yl]amino]acetyl]amino]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID170995420
Molecular FormulaC55H62N10O7S
Molecular Weight1007.23 g/mol
Exact Mass1006.45
IUPAC Name(2S,4R)-1-[(2R)-2-[5-[[2-[[(3S)-1-[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]benzoyl]piperidin-3-yl]amino]acetyl]amino]pentanoylamino]-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)CCCCNC(=O)CN[C@H]2CCCN(C(=O)c3ccc(-c4ccc5ncc(-c6cc7ccccc7o6)n5n4)cc3)C2)C(C)(C)C)cc1
InChIInChI=1S/C55H62N10O7S/c1-34-50(73-33-60-34)37-16-14-35(15-17-37)28-59-52(69)43-27-41(66)32-64(43)54(71)51(55(2,3)4)61-48(67)13-7-8-24-56-49(68)30-57-40-11-9-25-63(31-40)53(70)38-20-18-36(19-21-38)42-22-23-47-58-29-44(65(47)62-42)46-26-39-10-5-6-12-45(39)72-46/h5-6,10,12,14-23,26,29,33,40-41,43,51,57,66H,7-9,11,13,24-25,27-28,30-32H2,1-4H3,(H,56,68)(H,59,69)(H,61,67)/t40-,41+,43-,51-/m0/s1
InChIKeyVDYUVXNLGQEELM-LSJIEEOVSA-N
XLogP6.53
TPSA216.40 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001007.23
LogP ≤ 56.53
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-[(2R)-2-[5-[[2-[[(3S)-1-[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]benzoyl]piperidin-3-yl]amino]acetyl]amino]pentanoylamino]-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-[(2R)-2-[5-[[2-[[(3S)-1-[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]benzoyl]piperidin-3-yl]amino]acetyl]amino]pentanoylamino]-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-[(2R)-2-[5-[[2-[[(3S)-1-[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]benzoyl]piperidin-3-yl]amino]acetyl]amino]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 170995420) is (2S,4R)-1-[(2R)-2-[5-[[2-[[(3S)-1-[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]benzoyl]piperidin-3-yl]amino]acetyl]amino]pentanoylamino]-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-[(2R)-2-[5-[[2-[[(3S)-1-[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]benzoyl]piperidin-3-yl]amino]acetyl]amino]pentanoylamino]-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-[(2R)-2-[5-[[2-[[(3S)-1-[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]benzoyl]piperidin-3-yl]amino]acetyl]amino]pentanoylamino]-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)CCCCNC(=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-[(2R)-2-[5-[[2-[[(3S)-1-[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]benzoyl]piperidin-3-yl]amino]acetyl]amino]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is VDYUVXNLGQEELM-LSJIEEOVSA-N. The full InChI is InChI=1S/C55H62N10O7S/c1-34-50(73-33-60-34)37-16-14-35(15-17-37)28-59-52(69)43-27-41(66)32-64(43)54(71)51(55(2,3)4)61-48(67)13-7-8-24-56-49(68)30-57-40-11-9-25-63(31-40)53(70)38-20-18-36(19-21-38)42-22-23-47-58-29-44(65(47)62-42)46-26-39-10-5-6-12-45(39)72-46/h5-6,10,12,14-23,26,29,33,40-41,43,51,57,66H,7-9,11,13,24-25,27-28,30-32H2,1-4H3,(H,56,68)(H,59,69)(H,61,67)/t40-,41+,43-,51-/m0/s1.
What are the key properties of (2S,4R)-1-[(2R)-2-[5-[[2-[[(3S)-1-[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]benzoyl]piperidin-3-yl]amino]acetyl]amino]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2R)-2-[5-[[2-[[(3S)-1-[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]benzoyl]piperidin-3-yl]amino]acetyl]amino]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1007.23 g/mol, XLogP of 6.53, 17 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2R)-2-[5-[[2-[[(3S)-1-[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]benzoyl]piperidin-3-yl]amino]acetyl]amino]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170995420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).