4-[(E)-2-(4-chlorophenyl)ethenyl]-N-[[3-[2-[2-[2-[2-[2-[2-[[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]methyl]-5-methoxypyridine-2-carboxamide

C40H50ClN5O10 — CID 170071948

IUPAC4-[(E)-2-(4-chlorophenyl)ethenyl]-N-[[3-[2-[2-[2-[2-[2-[2-[[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]methyl]-5-methoxypyridine-2-carboxamide
SMILESCOc1cnc(C(=O)NCc2cccc(CC(=O)NCCOCCOCCOCCOCC(=O)NCC(=O)N3CC[C@@H](O)C3)c2)cc1/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C40H50ClN5O10/c1-52-36-25-43-35(23-32(36)8-5-29-6-9-33(41)10-7-29)40(51)45-24-31-4-2-3-30(21-31)22-37(48)42-12-14-53-15-16-54-17-18-55-19-20-56-28-38(49)44-26-39(50)46-13-11-34(47)27-46/h2-10,21,23,25,34,47H,11-20,22,24,26-28H2,1H3,(H,42,48)(H,44,49)(H,45,51)/b8-5+/t34-/m1/s1
InChIKeyCWNIYHXQYABHFF-YTRNNBBXSA-N
MW796.32 g/mol
LogP2.28
Rot. Bonds24

About 4-[(E)-2-(4-chlorophenyl)ethenyl]-N-[[3-[2-[2-[2-[2-[2-[2-[[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]methyl]-5-methoxypyridine-2-carboxamide

4-[(E)-2-(4-chlorophenyl)ethenyl]-N-[[3-[2-[2-[2-[2-[2-[2-[[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]methyl]-5-methoxypyridine-2-carboxamide (PubChem CID 170071948) has the molecular formula C40H50ClN5O10 and a molecular weight of 796.32 g/mol. Its IUPAC name is 4-[(E)-2-(4-chlorophenyl)ethenyl]-N-[[3-[2-[2-[2-[2-[2-[2-[[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]methyl]-5-methoxypyridine-2-carboxamide.

Molecular Properties

Compound Name4-[(E)-2-(4-chlorophenyl)ethenyl]-N-[[3-[2-[2-[2-[2-[2-[2-[[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]methyl]-5-methoxypyridine-2-carboxamide
PubChem CID170071948
Molecular FormulaC40H50ClN5O10
Molecular Weight796.32 g/mol
Exact Mass795.32
IUPAC Name4-[(E)-2-(4-chlorophenyl)ethenyl]-N-[[3-[2-[2-[2-[2-[2-[2-[[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]methyl]-5-methoxypyridine-2-carboxamide
SMILESCOc1cnc(C(=O)NCc2cccc(CC(=O)NCCOCCOCCOCCOCC(=O)NCC(=O)N3CC[C@@H](O)C3)c2)cc1/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C40H50ClN5O10/c1-52-36-25-43-35(23-32(36)8-5-29-6-9-33(41)10-7-29)40(51)45-24-31-4-2-3-30(21-31)22-37(48)42-12-14-53-15-16-54-17-18-55-19-20-56-28-38(49)44-26-39(50)46-13-11-34(47)27-46/h2-10,21,23,25,34,47H,11-20,22,24,26-28H2,1H3,(H,42,48)(H,44,49)(H,45,51)/b8-5+/t34-/m1/s1
InChIKeyCWNIYHXQYABHFF-YTRNNBBXSA-N
XLogP2.28
TPSA186.88 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.32
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-[(E)-2-(4-chlorophenyl)ethenyl]-N-[[3-[2-[2-[2-[2-[2-[2-[[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]methyl]-5-methoxypyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(4-chlorophenyl)ethenyl]-N-[[3-[2-[2-[2-[2-[2-[2-[[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]methyl]-5-methoxypyridine-2-carboxamide?
The IUPAC name of 4-[(E)-2-(4-chlorophenyl)ethenyl]-N-[[3-[2-[2-[2-[2-[2-[2-[[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]methyl]-5-methoxypyridine-2-carboxamide (CID 170071948) is 4-[(E)-2-(4-chlorophenyl)ethenyl]-N-[[3-[2-[2-[2-[2-[2-[2-[[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]methyl]-5-methoxypyridine-2-carboxamide.
What is the SMILES notation for 4-[(E)-2-(4-chlorophenyl)ethenyl]-N-[[3-[2-[2-[2-[2-[2-[2-[[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]methyl]-5-methoxypyridine-2-carboxamide?
The canonical SMILES for 4-[(E)-2-(4-chlorophenyl)ethenyl]-N-[[3-[2-[2-[2-[2-[2-[2-[[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]methyl]-5-methoxypyridine-2-carboxamide is COc1cnc(C(=O)NCc2cccc(CC(=O)NCCOCCOCCOCCOCC(=O)NCC(=O)N3CC[C@@H](O)C3)c2)cc1/C=C/c1ccc(Cl)cc1.
What is the InChIKey of 4-[(E)-2-(4-chlorophenyl)ethenyl]-N-[[3-[2-[2-[2-[2-[2-[2-[[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]methyl]-5-methoxypyridine-2-carboxamide?
The InChIKey is CWNIYHXQYABHFF-YTRNNBBXSA-N. The full InChI is InChI=1S/C40H50ClN5O10/c1-52-36-25-43-35(23-32(36)8-5-29-6-9-33(41)10-7-29)40(51)45-24-31-4-2-3-30(21-31)22-37(48)42-12-14-53-15-16-54-17-18-55-19-20-56-28-38(49)44-26-39(50)46-13-11-34(47)27-46/h2-10,21,23,25,34,47H,11-20,22,24,26-28H2,1H3,(H,42,48)(H,44,49)(H,45,51)/b8-5+/t34-/m1/s1.
What are the key properties of 4-[(E)-2-(4-chlorophenyl)ethenyl]-N-[[3-[2-[2-[2-[2-[2-[2-[[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]methyl]-5-methoxypyridine-2-carboxamide?
4-[(E)-2-(4-chlorophenyl)ethenyl]-N-[[3-[2-[2-[2-[2-[2-[2-[[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]methyl]-5-methoxypyridine-2-carboxamide has a molecular weight of 796.32 g/mol, XLogP of 2.28, 24 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(4-chlorophenyl)ethenyl]-N-[[3-[2-[2-[2-[2-[2-[2-[[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]methyl]-5-methoxypyridine-2-carboxamide is sourced from PubChem (CID 170071948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).