4-[2-[4-[(1R)-1-hydroxybutyl]phenyl]ethynyl]-N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide;N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]-4-[2-[4-[(1R)-1-(oxan-2-yloxy)butyl]phenyl]ethynyl]benzamide

C62H76N4O12 — CID 162210635

IUPAC4-[2-[4-[(1R)-1-hydroxybutyl]phenyl]ethynyl]-N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide;N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]-4-[2-[4-[(1R)-1-(oxan-2-yloxy)butyl]phenyl]ethynyl]benzamide
SMILESCCC[C@@H](O)c1ccc(C#Cc2ccc(C(=O)N(C)[C@](C)(C(=O)CO)C(=O)NC)cc2)cc1.CCC[C@@H](OC1CCCCO1)c1ccc(C#Cc2ccc(C(=O)N(C)[C@](C)(C(=O)COC3CCCCO3)C(=O)NC)cc2)cc1
InChIInChI=1S/C36H46N2O7.C26H30N2O5/c1-5-10-30(45-33-12-7-9-24-43-33)28-19-15-26(16-20-28)13-14-27-17-21-29(22-18-27)34(40)38(4)36(2,35(41)37-3)31(39)25-44-32-11-6-8-23-42-32;1-5-6-22(30)20-13-9-18(10-14-20)7-8-19-11-15-21(16-12-19)24(32)28(4)26(2,23(31)17-29)25(33)27-3/h15-22,30,32-33H,5-12,23-25H2,1-4H3,(H,37,41);9-16,22,29-30H,5-6,17H2,1-4H3,(H,27,33)/t30-,32?,33?,36-;22-,26-/m11/s1
InChIKeyZSUIAQKACIERJV-SXJDRONZSA-N
MW1069.31 g/mol
LogP7.22
Rot. Bonds20

About 4-[2-[4-[(1R)-1-hydroxybutyl]phenyl]ethynyl]-N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide;N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]-4-[2-[4-[(1R)-1-(oxan-2-yloxy)butyl]phenyl]ethynyl]benzamide

4-[2-[4-[(1R)-1-hydroxybutyl]phenyl]ethynyl]-N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide;N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]-4-[2-[4-[(1R)-1-(oxan-2-yloxy)butyl]phenyl]ethynyl]benzamide (PubChem CID 162210635) has the molecular formula C62H76N4O12 and a molecular weight of 1069.31 g/mol. Its IUPAC name is 4-[2-[4-[(1R)-1-hydroxybutyl]phenyl]ethynyl]-N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide;N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]-4-[2-[4-[(1R)-1-(oxan-2-yloxy)butyl]phenyl]ethynyl]benzamide.

Molecular Properties

Compound Name4-[2-[4-[(1R)-1-hydroxybutyl]phenyl]ethynyl]-N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide;N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]-4-[2-[4-[(1R)-1-(oxan-2-yloxy)butyl]phenyl]ethynyl]benzamide
PubChem CID162210635
Molecular FormulaC62H76N4O12
Molecular Weight1069.31 g/mol
Exact Mass1068.55
IUPAC Name4-[2-[4-[(1R)-1-hydroxybutyl]phenyl]ethynyl]-N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide;N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]-4-[2-[4-[(1R)-1-(oxan-2-yloxy)butyl]phenyl]ethynyl]benzamide
SMILESCCC[C@@H](O)c1ccc(C#Cc2ccc(C(=O)N(C)[C@](C)(C(=O)CO)C(=O)NC)cc2)cc1.CCC[C@@H](OC1CCCCO1)c1ccc(C#Cc2ccc(C(=O)N(C)[C@](C)(C(=O)COC3CCCCO3)C(=O)NC)cc2)cc1
InChIInChI=1S/C36H46N2O7.C26H30N2O5/c1-5-10-30(45-33-12-7-9-24-43-33)28-19-15-26(16-20-28)13-14-27-17-21-29(22-18-27)34(40)38(4)36(2,35(41)37-3)31(39)25-44-32-11-6-8-23-42-32;1-5-6-22(30)20-13-9-18(10-14-20)7-8-19-11-15-21(16-12-19)24(32)28(4)26(2,23(31)17-29)25(33)27-3/h15-22,30,32-33H,5-12,23-25H2,1-4H3,(H,37,41);9-16,22,29-30H,5-6,17H2,1-4H3,(H,27,33)/t30-,32?,33?,36-;22-,26-/m11/s1
InChIKeyZSUIAQKACIERJV-SXJDRONZSA-N
XLogP7.22
TPSA210.34 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001069.31
LogP ≤ 57.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[2-[4-[(1R)-1-hydroxybutyl]phenyl]ethynyl]-N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide;N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]-4-[2-[4-[(1R)-1-(oxan-2-yloxy)butyl]phenyl]ethynyl]benzamide with MolForge

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Related Compounds

N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]-4-[2-[4-[(1R)-1-(oxan-2-yloxy)butyl]phenyl]ethynyl]benzamide
CID 162136580
4-[2-[4-(1-hydroxyethyl)phenyl]ethynyl]-N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide;4-[2-[4-(1-hydroxyethyl)phenyl]ethynyl]-N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]benzamide
CID 161171999
N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-4-iodo-N-methylbenzamide;4-iodo-N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]benzamide
CID 159957020
(2S)-2-[[4-[2-[4-[(1R)-1,3-dihydroxypropyl]phenyl]ethynyl]benzoyl]-methylamino]-N,2-dimethyl-N'-(oxan-2-yloxy)propanediamide
CID 90436084
N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-4-[(E)-7-methoxyhept-3-en-1-ynyl]-N-methylbenzamide;4-[(E)-7-methoxyhept-3-en-1-ynyl]-N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]benzamide
CID 161417861
4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]-N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]benzamide
CID 158705988
(2S)-N,2-dimethyl-2-[methyl-[4-[2-[4-[1-(oxan-2-yloxy)-2-[3-(oxan-2-yloxy)propoxy]ethyl]phenyl]ethynyl]benzoyl]amino]-N'-(oxan-2-yloxy)propanediamide
CID 118885092
2-[[4-[2-[4-(2-hydroxy-1-methoxyethyl)phenyl]ethynyl]benzoyl]-methylamino]-N,2-dimethyl-N'-(oxan-2-yloxy)propanediamide
CID 138613447
2-[[4-[2-[4-(1,3-dihydroxypropan-2-yl)phenyl]ethynyl]benzoyl]-methylamino]-N,2-dimethyl-N'-(oxan-2-yloxy)propanediamide
CID 138613312
4-[2-[4-[(1S)-1,2-dihydroxyethyl]phenyl]ethynyl]-N-methyl-N-[(2R)-2-methyl-1-(methylamino)-1,3-dioxopentan-2-yl]benzamide
CID 160903866
N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]benzamide;methanol;N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]-4-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]benzamide
CID 157108737
4-[2-[4-[(1R)-1,2-dihydroxyethyl]-3-fluorophenyl]ethynyl]-N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide
CID 158702906

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[(1R)-1-hydroxybutyl]phenyl]ethynyl]-N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide;N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]-4-[2-[4-[(1R)-1-(oxan-2-yloxy)butyl]phenyl]ethynyl]benzamide?
The IUPAC name of 4-[2-[4-[(1R)-1-hydroxybutyl]phenyl]ethynyl]-N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide;N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]-4-[2-[4-[(1R)-1-(oxan-2-yloxy)butyl]phenyl]ethynyl]benzamide (CID 162210635) is 4-[2-[4-[(1R)-1-hydroxybutyl]phenyl]ethynyl]-N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide;N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]-4-[2-[4-[(1R)-1-(oxan-2-yloxy)butyl]phenyl]ethynyl]benzamide.
What is the SMILES notation for 4-[2-[4-[(1R)-1-hydroxybutyl]phenyl]ethynyl]-N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide;N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]-4-[2-[4-[(1R)-1-(oxan-2-yloxy)butyl]phenyl]ethynyl]benzamide?
The canonical SMILES for 4-[2-[4-[(1R)-1-hydroxybutyl]phenyl]ethynyl]-N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide;N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]-4-[2-[4-[(1R)-1-(oxan-2-yloxy)butyl]phenyl]ethynyl]benzamide is CCC[C@@H](O)c1ccc(C#Cc2ccc(C(=O)N(C)[C@](C)(C(=O)CO)C(=O)NC)cc2)cc1.CCC[C@@H](OC1CCCCO1)c1ccc(C#Cc2ccc(C(=O)N(C)[C@](C)(C(=O)COC3CCCCO3)C(=O)NC)cc2)cc1.
What is the InChIKey of 4-[2-[4-[(1R)-1-hydroxybutyl]phenyl]ethynyl]-N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide;N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]-4-[2-[4-[(1R)-1-(oxan-2-yloxy)butyl]phenyl]ethynyl]benzamide?
The InChIKey is ZSUIAQKACIERJV-SXJDRONZSA-N. The full InChI is InChI=1S/C36H46N2O7.C26H30N2O5/c1-5-10-30(45-33-12-7-9-24-43-33)28-19-15-26(16-20-28)13-14-27-17-21-29(22-18-27)34(40)38(4)36(2,35(41)37-3)31(39)25-44-32-11-6-8-23-42-32;1-5-6-22(30)20-13-9-18(10-14-20)7-8-19-11-15-21(16-12-19)24(32)28(4)26(2,23(31)17-29)25(33)27-3/h15-22,30,32-33H,5-12,23-25H2,1-4H3,(H,37,41);9-16,22,29-30H,5-6,17H2,1-4H3,(H,27,33)/t30-,32?,33?,36-;22-,26-/m11/s1.
What are the key properties of 4-[2-[4-[(1R)-1-hydroxybutyl]phenyl]ethynyl]-N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide;N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]-4-[2-[4-[(1R)-1-(oxan-2-yloxy)butyl]phenyl]ethynyl]benzamide?
4-[2-[4-[(1R)-1-hydroxybutyl]phenyl]ethynyl]-N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide;N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]-4-[2-[4-[(1R)-1-(oxan-2-yloxy)butyl]phenyl]ethynyl]benzamide has a molecular weight of 1069.31 g/mol, XLogP of 7.22, 20 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[(1R)-1-hydroxybutyl]phenyl]ethynyl]-N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide;N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]-4-[2-[4-[(1R)-1-(oxan-2-yloxy)butyl]phenyl]ethynyl]benzamide is sourced from PubChem (CID 162210635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).