N-[1-[1-anilino-2-chloro-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl]-3-benzyl-4-methoxy-2,5-dioxoimidazolidin-4-yl]-4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide

C47H55ClN4O8 — CID 21435728

About N-[1-[1-anilino-2-chloro-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl]-3-benzyl-4-methoxy-2,5-dioxoimidazolidin-4-yl]-4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide

N-[1-[1-anilino-2-chloro-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl]-3-benzyl-4-methoxy-2,5-dioxoimidazolidin-4-yl]-4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide (PubChem CID 21435728) has the molecular formula C47H55ClN4O8 and a molecular weight of 839.43 g/mol. Its IUPAC name is N-[1-[1-anilino-2-chloro-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl]-3-benzyl-4-methoxy-2,5-dioxoimidazolidin-4-yl]-4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide.

Molecular Properties

• Compound Name: N-[1-[1-anilino-2-chloro-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl]-3-benzyl-4-methoxy-2,5-dioxoimidazolidin-4-yl]-4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide
• PubChem CID: 21435728
• Molecular Formula: C47H55ClN4O8
• Molecular Weight: 839.43 g/mol
• Exact Mass: 838.37
• IUPAC Name: N-[1-[1-anilino-2-chloro-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl]-3-benzyl-4-methoxy-2,5-dioxoimidazolidin-4-yl]-4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide
• SMILES: CCC(C)(C)c1ccc(OCCCC(=O)NC2(OC)C(=O)N(C(Cl)(C(=O)Nc3ccccc3)C(=O)c3ccc(OC)cc3)C(=O)N2Cc2ccccc2)c(C(C)(C)CC)c1
• InChI: InChI=1S/C47H55ClN4O8/c1-9-44(3,4)34-25-28-38(37(30-34)45(5,6)10-2)60-29-17-22-39(53)50-47(59-8)42(56)52(43(57)51(47)31-32-18-13-11-14-19-32)46(48,41(55)49-35-20-15-12-16-21-35)40(54)33-23-26-36(58-7)27-24-33/h11-16,18-21,23-28,30H,9-10,17,22,29,31H2,1-8H3,(H,49,55)(H,50,53)
• InChIKey: UDMKQYBYGMOUGN-UHFFFAOYSA-N
• XLogP: 8.57
• TPSA: 143.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.43
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-anilino-2-chloro-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl]-3-benzyl-4-methoxy-2,5-dioxoimidazolidin-4-yl]-4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide?

The IUPAC name of N-[1-[1-anilino-2-chloro-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl]-3-benzyl-4-methoxy-2,5-dioxoimidazolidin-4-yl]-4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide (CID 21435728) is N-[1-[1-anilino-2-chloro-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl]-3-benzyl-4-methoxy-2,5-dioxoimidazolidin-4-yl]-4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide.

What is the SMILES notation for N-[1-[1-anilino-2-chloro-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl]-3-benzyl-4-methoxy-2,5-dioxoimidazolidin-4-yl]-4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide?

The canonical SMILES for N-[1-[1-anilino-2-chloro-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl]-3-benzyl-4-methoxy-2,5-dioxoimidazolidin-4-yl]-4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide is CCC(C)(C)c1ccc(OCCCC(=O)NC2(OC)C(=O)N(C(Cl)(C(=O)Nc3ccccc3)C(=O)c3ccc(OC)cc3)C(=O)N2Cc2ccccc2)c(C(C)(C)CC)c1.

What is the InChIKey of N-[1-[1-anilino-2-chloro-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl]-3-benzyl-4-methoxy-2,5-dioxoimidazolidin-4-yl]-4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide?

The InChIKey is UDMKQYBYGMOUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H55ClN4O8/c1-9-44(3,4)34-25-28-38(37(30-34)45(5,6)10-2)60-29-17-22-39(53)50-47(59-8)42(56)52(43(57)51(47)31-32-18-13-11-14-19-32)46(48,41(55)49-35-20-15-12-16-21-35)40(54)33-23-26-36(58-7)27-24-33/h11-16,18-21,23-28,30H,9-10,17,22,29,31H2,1-8H3,(H,49,55)(H,50,53).

What are the key properties of N-[1-[1-anilino-2-chloro-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl]-3-benzyl-4-methoxy-2,5-dioxoimidazolidin-4-yl]-4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide?

N-[1-[1-anilino-2-chloro-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl]-3-benzyl-4-methoxy-2,5-dioxoimidazolidin-4-yl]-4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide has a molecular weight of 839.43 g/mol, XLogP of 8.57, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[1-anilino-2-chloro-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl]-3-benzyl-4-methoxy-2,5-dioxoimidazolidin-4-yl]-4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide is sourced from PubChem (CID 21435728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).