5-[2-[2-[2-[2-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]pyridine-2-carboxamide

C53H65N9O13S — CID 155090737

IUPAC5-[2-[2-[2-[2-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]pyridine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCOc2ccc(C(=O)Nc3ccc4oc(-c5ccc(=O)n(C)n5)nc4c3)nc2)C(C)(C)C)cc1
InChIInChI=1S/C53H65N9O13S/c1-34-47(76-33-56-34)36-8-6-35(7-9-36)30-55-50(67)43-29-38(63)32-62(43)52(68)48(53(2,3)4)59-45(64)16-17-69-18-19-70-20-21-71-22-23-72-24-25-73-26-27-74-39-11-12-40(54-31-39)49(66)57-37-10-14-44-42(28-37)58-51(75-44)41-13-15-46(65)61(5)60-41/h6-15,28,31,33,38,43,48,63H,16-27,29-30,32H2,1-5H3,(H,55,67)(H,57,66)(H,59,64)/t38-,43+,48-/m1/s1
InChIKeyRVGZLBMMFKWFKK-UDVNCTHFSA-N
MW1068.22 g/mol
LogP4.33
Rot. Bonds28

About 5-[2-[2-[2-[2-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]pyridine-2-carboxamide

5-[2-[2-[2-[2-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]pyridine-2-carboxamide (PubChem CID 155090737) has the molecular formula C53H65N9O13S and a molecular weight of 1068.22 g/mol. Its IUPAC name is 5-[2-[2-[2-[2-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[2-[2-[2-[2-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]pyridine-2-carboxamide
PubChem CID155090737
Molecular FormulaC53H65N9O13S
Molecular Weight1068.22 g/mol
Exact Mass1067.44
IUPAC Name5-[2-[2-[2-[2-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]pyridine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCOc2ccc(C(=O)Nc3ccc4oc(-c5ccc(=O)n(C)n5)nc4c3)nc2)C(C)(C)C)cc1
InChIInChI=1S/C53H65N9O13S/c1-34-47(76-33-56-34)36-8-6-35(7-9-36)30-55-50(67)43-29-38(63)32-62(43)52(68)48(53(2,3)4)59-45(64)16-17-69-18-19-70-20-21-71-22-23-72-24-25-73-26-27-74-39-11-12-40(54-31-39)49(66)57-37-10-14-44-42(28-37)58-51(75-44)41-13-15-46(65)61(5)60-41/h6-15,28,31,33,38,43,48,63H,16-27,29-30,32H2,1-5H3,(H,55,67)(H,57,66)(H,59,64)/t38-,43+,48-/m1/s1
InChIKeyRVGZLBMMFKWFKK-UDVNCTHFSA-N
XLogP4.33
TPSA269.92 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds28
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001068.22
LogP ≤ 54.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 5-[2-[2-[2-[2-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[2-[2-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]pyridine-2-carboxamide?
The IUPAC name of 5-[2-[2-[2-[2-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]pyridine-2-carboxamide (CID 155090737) is 5-[2-[2-[2-[2-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]pyridine-2-carboxamide.
What is the SMILES notation for 5-[2-[2-[2-[2-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]pyridine-2-carboxamide?
The canonical SMILES for 5-[2-[2-[2-[2-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]pyridine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCOc2ccc(C(=O)Nc3ccc4oc(-c5ccc(=O)n(C)n5)nc4c3)nc2)C(C)(C)C)cc1.
What is the InChIKey of 5-[2-[2-[2-[2-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]pyridine-2-carboxamide?
The InChIKey is RVGZLBMMFKWFKK-UDVNCTHFSA-N. The full InChI is InChI=1S/C53H65N9O13S/c1-34-47(76-33-56-34)36-8-6-35(7-9-36)30-55-50(67)43-29-38(63)32-62(43)52(68)48(53(2,3)4)59-45(64)16-17-69-18-19-70-20-21-71-22-23-72-24-25-73-26-27-74-39-11-12-40(54-31-39)49(66)57-37-10-14-44-42(28-37)58-51(75-44)41-13-15-46(65)61(5)60-41/h6-15,28,31,33,38,43,48,63H,16-27,29-30,32H2,1-5H3,(H,55,67)(H,57,66)(H,59,64)/t38-,43+,48-/m1/s1.
What are the key properties of 5-[2-[2-[2-[2-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]pyridine-2-carboxamide?
5-[2-[2-[2-[2-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]pyridine-2-carboxamide has a molecular weight of 1068.22 g/mol, XLogP of 4.33, 28 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-[2-[2-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]pyridine-2-carboxamide is sourced from PubChem (CID 155090737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).