2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-chloro-3-[[2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]phenyl]butanamide

C42H51ClN4O7 — CID 21447911

About 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-chloro-3-[[2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]phenyl]butanamide

2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-chloro-3-[[2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]phenyl]butanamide (PubChem CID 21447911) has the molecular formula C42H51ClN4O7 and a molecular weight of 759.34 g/mol. Its IUPAC name is 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-chloro-3-[[2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]phenyl]butanamide.

Molecular Properties

• Compound Name: 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-chloro-3-[[2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]phenyl]butanamide
• PubChem CID: 21447911
• Molecular Formula: C42H51ClN4O7
• Molecular Weight: 759.34 g/mol
• Exact Mass: 758.34
• IUPAC Name: 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-chloro-3-[[2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]phenyl]butanamide
• SMILES: CCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccc(Cl)c(NC(=O)C(C(=O)c2ccc(OC)cc2)N2C(=O)C3CCCN3C2=O)c1
• InChI: InChI=1S/C42H51ClN4O7/c1-9-33(54-34-21-16-26(41(4,5)10-2)23-29(34)42(6,7)11-3)37(49)44-27-17-20-30(43)31(24-27)45-38(50)35(36(48)25-14-18-28(53-8)19-15-25)47-39(51)32-13-12-22-46(32)40(47)52/h14-21,23-24,32-33,35H,9-13,22H2,1-8H3,(H,44,49)(H,45,50)
• InChIKey: KEDVBLIXKKCOBR-UHFFFAOYSA-N
• XLogP: 8.14
• TPSA: 134.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.34
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-chloro-3-[[2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]phenyl]butanamide?

The IUPAC name of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-chloro-3-[[2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]phenyl]butanamide (CID 21447911) is 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-chloro-3-[[2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]phenyl]butanamide.

What is the SMILES notation for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-chloro-3-[[2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]phenyl]butanamide?

The canonical SMILES for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-chloro-3-[[2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]phenyl]butanamide is CCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccc(Cl)c(NC(=O)C(C(=O)c2ccc(OC)cc2)N2C(=O)C3CCCN3C2=O)c1.

What is the InChIKey of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-chloro-3-[[2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]phenyl]butanamide?

The InChIKey is KEDVBLIXKKCOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H51ClN4O7/c1-9-33(54-34-21-16-26(41(4,5)10-2)23-29(34)42(6,7)11-3)37(49)44-27-17-20-30(43)31(24-27)45-38(50)35(36(48)25-14-18-28(53-8)19-15-25)47-39(51)32-13-12-22-46(32)40(47)52/h14-21,23-24,32-33,35H,9-13,22H2,1-8H3,(H,44,49)(H,45,50).

What are the key properties of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-chloro-3-[[2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]phenyl]butanamide?

2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-chloro-3-[[2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]phenyl]butanamide has a molecular weight of 759.34 g/mol, XLogP of 8.14, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-chloro-3-[[2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]phenyl]butanamide is sourced from PubChem (CID 21447911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).