ethyl 3-[[2-[3-[[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-4-methylpentyl]amino]-3-phenylpropanoate

C38H49N5O6 — CID 23400492

About ethyl 3-[[2-[3-[[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-4-methylpentyl]amino]-3-phenylpropanoate

ethyl 3-[[2-[3-[[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-4-methylpentyl]amino]-3-phenylpropanoate (PubChem CID 23400492) has the molecular formula C38H49N5O6 and a molecular weight of 671.84 g/mol. Its IUPAC name is ethyl 3-[[2-[3-[[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-4-methylpentyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-[3-[[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-4-methylpentyl]amino]-3-phenylpropanoate
• PubChem CID: 23400492
• Molecular Formula: C38H49N5O6
• Molecular Weight: 671.84 g/mol
• Exact Mass: 671.37
• IUPAC Name: ethyl 3-[[2-[3-[[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-4-methylpentyl]amino]-3-phenylpropanoate
• SMILES: CCOC(=O)CC(NCC(CC(C)C)N1C(=O)N(Cc2ccc(NC(=O)Nc3ccccc3C)c(OC)c2)C(C)(C)C1=O)c1ccccc1
• InChI: InChI=1S/C38H49N5O6/c1-8-49-34(44)22-32(28-15-10-9-11-16-28)39-23-29(20-25(2)3)43-35(45)38(5,6)42(37(43)47)24-27-18-19-31(33(21-27)48-7)41-36(46)40-30-17-13-12-14-26(30)4/h9-19,21,25,29,32,39H,8,20,22-24H2,1-7H3,(H2,40,41,46)
• InChIKey: XAMIISGZCFMQPK-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 129.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.84
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[3-[[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-4-methylpentyl]amino]-3-phenylpropanoate?

The IUPAC name of ethyl 3-[[2-[3-[[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-4-methylpentyl]amino]-3-phenylpropanoate (CID 23400492) is ethyl 3-[[2-[3-[[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-4-methylpentyl]amino]-3-phenylpropanoate.

What is the SMILES notation for ethyl 3-[[2-[3-[[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-4-methylpentyl]amino]-3-phenylpropanoate?

The canonical SMILES for ethyl 3-[[2-[3-[[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-4-methylpentyl]amino]-3-phenylpropanoate is CCOC(=O)CC(NCC(CC(C)C)N1C(=O)N(Cc2ccc(NC(=O)Nc3ccccc3C)c(OC)c2)C(C)(C)C1=O)c1ccccc1.

What is the InChIKey of ethyl 3-[[2-[3-[[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-4-methylpentyl]amino]-3-phenylpropanoate?

The InChIKey is XAMIISGZCFMQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49N5O6/c1-8-49-34(44)22-32(28-15-10-9-11-16-28)39-23-29(20-25(2)3)43-35(45)38(5,6)42(37(43)47)24-27-18-19-31(33(21-27)48-7)41-36(46)40-30-17-13-12-14-26(30)4/h9-19,21,25,29,32,39H,8,20,22-24H2,1-7H3,(H2,40,41,46).

What are the key properties of ethyl 3-[[2-[3-[[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-4-methylpentyl]amino]-3-phenylpropanoate?

ethyl 3-[[2-[3-[[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-4-methylpentyl]amino]-3-phenylpropanoate has a molecular weight of 671.84 g/mol, XLogP of 6.89, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-[3-[[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-4-methylpentyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 23400492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).