5-[2-[2-[2-[2-[2-[[[(2R,4S)-4-hydroxy-1-[(2R)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]pyridine-2-carboxamide

C55H59N9O12S — CID 155091400

IUPAC5-[2-[2-[2-[2-[2-[[[(2R,4S)-4-hydroxy-1-[(2R)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]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](C(C)C)N2Cc3ccccc3C2=O)c(OCCOCCOCCOCCOc2ccc(C(=O)Nc3ccc4oc(-c5ccc(=O)n(C)n5)nc4c3)nc2)c1
InChIInChI=1S/C55H59N9O12S/c1-33(2)49(64-30-37-7-5-6-8-41(37)54(64)69)55(70)63-31-39(65)27-45(63)52(68)57-28-36-10-9-35(50-34(3)58-32-77-50)25-47(36)75-24-22-73-20-18-71-17-19-72-21-23-74-40-12-13-42(56-29-40)51(67)59-38-11-15-46-44(26-38)60-53(76-46)43-14-16-48(66)62(4)61-43/h5-16,25-26,29,32-33,39,45,49,65H,17-24,27-28,30-31H2,1-4H3,(H,57,68)(H,59,67)/t39-,45+,49+/m0/s1
InChIKeyUPZMKHRKAMQHKG-LQIXZJNWSA-N
MW1070.19 g/mol
LogP5.43
Rot. Bonds24

About 5-[2-[2-[2-[2-[2-[[[(2R,4S)-4-hydroxy-1-[(2R)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]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-[[[(2R,4S)-4-hydroxy-1-[(2R)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]pyridine-2-carboxamide (PubChem CID 155091400) has the molecular formula C55H59N9O12S and a molecular weight of 1070.19 g/mol. Its IUPAC name is 5-[2-[2-[2-[2-[2-[[[(2R,4S)-4-hydroxy-1-[(2R)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]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-[[[(2R,4S)-4-hydroxy-1-[(2R)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]pyridine-2-carboxamide
PubChem CID155091400
Molecular FormulaC55H59N9O12S
Molecular Weight1070.19 g/mol
Exact Mass1069.40
IUPAC Name5-[2-[2-[2-[2-[2-[[[(2R,4S)-4-hydroxy-1-[(2R)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]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](C(C)C)N2Cc3ccccc3C2=O)c(OCCOCCOCCOCCOc2ccc(C(=O)Nc3ccc4oc(-c5ccc(=O)n(C)n5)nc4c3)nc2)c1
InChIInChI=1S/C55H59N9O12S/c1-33(2)49(64-30-37-7-5-6-8-41(37)54(64)69)55(70)63-31-39(65)27-45(63)52(68)57-28-36-10-9-35(50-34(3)58-32-77-50)25-47(36)75-24-22-73-20-18-71-17-19-72-21-23-74-40-12-13-42(56-29-40)51(67)59-38-11-15-46-44(26-38)60-53(76-46)43-14-16-48(66)62(4)61-43/h5-16,25-26,29,32-33,39,45,49,65H,17-24,27-28,30-31H2,1-4H3,(H,57,68)(H,59,67)/t39-,45+,49+/m0/s1
InChIKeyUPZMKHRKAMQHKG-LQIXZJNWSA-N
XLogP5.43
TPSA251.90 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001070.19
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 5-[2-[2-[2-[2-[2-[[[(2R,4S)-4-hydroxy-1-[(2R)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]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-[[[(2R,4S)-4-hydroxy-1-[(2R)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]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-[[[(2R,4S)-4-hydroxy-1-[(2R)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]pyridine-2-carboxamide (CID 155091400) is 5-[2-[2-[2-[2-[2-[[[(2R,4S)-4-hydroxy-1-[(2R)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]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-[[[(2R,4S)-4-hydroxy-1-[(2R)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]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-[[[(2R,4S)-4-hydroxy-1-[(2R)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]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](C(C)C)N2Cc3ccccc3C2=O)c(OCCOCCOCCOCCOc2ccc(C(=O)Nc3ccc4oc(-c5ccc(=O)n(C)n5)nc4c3)nc2)c1.
What is the InChIKey of 5-[2-[2-[2-[2-[2-[[[(2R,4S)-4-hydroxy-1-[(2R)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]pyridine-2-carboxamide?
The InChIKey is UPZMKHRKAMQHKG-LQIXZJNWSA-N. The full InChI is InChI=1S/C55H59N9O12S/c1-33(2)49(64-30-37-7-5-6-8-41(37)54(64)69)55(70)63-31-39(65)27-45(63)52(68)57-28-36-10-9-35(50-34(3)58-32-77-50)25-47(36)75-24-22-73-20-18-71-17-19-72-21-23-74-40-12-13-42(56-29-40)51(67)59-38-11-15-46-44(26-38)60-53(76-46)43-14-16-48(66)62(4)61-43/h5-16,25-26,29,32-33,39,45,49,65H,17-24,27-28,30-31H2,1-4H3,(H,57,68)(H,59,67)/t39-,45+,49+/m0/s1.
What are the key properties of 5-[2-[2-[2-[2-[2-[[[(2R,4S)-4-hydroxy-1-[(2R)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]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-[[[(2R,4S)-4-hydroxy-1-[(2R)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]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 1070.19 g/mol, XLogP of 5.43, 24 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-[2-[2-[2-[[[(2R,4S)-4-hydroxy-1-[(2R)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]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 155091400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).