4-[[2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-3-(2,4-dimethyl-1,3-oxazol-5-yl)-3-oxopropanoyl]amino]-3-chloro-N-octylbenzamide

C35H42ClN5O7 — CID 20820923

About 4-[[2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-3-(2,4-dimethyl-1,3-oxazol-5-yl)-3-oxopropanoyl]amino]-3-chloro-N-octylbenzamide

4-[[2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-3-(2,4-dimethyl-1,3-oxazol-5-yl)-3-oxopropanoyl]amino]-3-chloro-N-octylbenzamide (PubChem CID 20820923) has the molecular formula C35H42ClN5O7 and a molecular weight of 680.20 g/mol. Its IUPAC name is 4-[[2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-3-(2,4-dimethyl-1,3-oxazol-5-yl)-3-oxopropanoyl]amino]-3-chloro-N-octylbenzamide.

Molecular Properties

• Compound Name: 4-[[2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-3-(2,4-dimethyl-1,3-oxazol-5-yl)-3-oxopropanoyl]amino]-3-chloro-N-octylbenzamide
• PubChem CID: 20820923
• Molecular Formula: C35H42ClN5O7
• Molecular Weight: 680.20 g/mol
• Exact Mass: 679.28
• IUPAC Name: 4-[[2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-3-(2,4-dimethyl-1,3-oxazol-5-yl)-3-oxopropanoyl]amino]-3-chloro-N-octylbenzamide
• SMILES: CCCCCCCCNC(=O)c1ccc(NC(=O)C(C(=O)c2oc(C)nc2C)N2C(=O)C(OCC)N(Cc3ccccc3)C2=O)c(Cl)c1
• InChI: InChI=1S/C35H42ClN5O7/c1-5-7-8-9-10-14-19-37-31(43)25-17-18-27(26(36)20-25)39-32(44)28(29(42)30-22(3)38-23(4)48-30)41-33(45)34(47-6-2)40(35(41)46)21-24-15-12-11-13-16-24/h11-13,15-18,20,28,34H,5-10,14,19,21H2,1-4H3,(H,37,43)(H,39,44)
• InChIKey: VSRWLVVPBCMCBE-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 151.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.20
LogP ≤ 5	6.05
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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-3-(2,4-dimethyl-1,3-oxazol-5-yl)-3-oxopropanoyl]amino]-3-chloro-N-octylbenzamide?

The IUPAC name of 4-[[2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-3-(2,4-dimethyl-1,3-oxazol-5-yl)-3-oxopropanoyl]amino]-3-chloro-N-octylbenzamide (CID 20820923) is 4-[[2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-3-(2,4-dimethyl-1,3-oxazol-5-yl)-3-oxopropanoyl]amino]-3-chloro-N-octylbenzamide.

What is the SMILES notation for 4-[[2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-3-(2,4-dimethyl-1,3-oxazol-5-yl)-3-oxopropanoyl]amino]-3-chloro-N-octylbenzamide?

The canonical SMILES for 4-[[2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-3-(2,4-dimethyl-1,3-oxazol-5-yl)-3-oxopropanoyl]amino]-3-chloro-N-octylbenzamide is CCCCCCCCNC(=O)c1ccc(NC(=O)C(C(=O)c2oc(C)nc2C)N2C(=O)C(OCC)N(Cc3ccccc3)C2=O)c(Cl)c1.

What is the InChIKey of 4-[[2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-3-(2,4-dimethyl-1,3-oxazol-5-yl)-3-oxopropanoyl]amino]-3-chloro-N-octylbenzamide?

The InChIKey is VSRWLVVPBCMCBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42ClN5O7/c1-5-7-8-9-10-14-19-37-31(43)25-17-18-27(26(36)20-25)39-32(44)28(29(42)30-22(3)38-23(4)48-30)41-33(45)34(47-6-2)40(35(41)46)21-24-15-12-11-13-16-24/h11-13,15-18,20,28,34H,5-10,14,19,21H2,1-4H3,(H,37,43)(H,39,44).

What are the key properties of 4-[[2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-3-(2,4-dimethyl-1,3-oxazol-5-yl)-3-oxopropanoyl]amino]-3-chloro-N-octylbenzamide?

4-[[2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-3-(2,4-dimethyl-1,3-oxazol-5-yl)-3-oxopropanoyl]amino]-3-chloro-N-octylbenzamide has a molecular weight of 680.20 g/mol, XLogP of 6.05, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-3-(2,4-dimethyl-1,3-oxazol-5-yl)-3-oxopropanoyl]amino]-3-chloro-N-octylbenzamide is sourced from PubChem (CID 20820923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).