ethyl (3S)-3-[[(2S)-2-[3-[[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoyl]amino]-3-phenylpropanoate

C38H41F6N5O7 — CID 91066696

About ethyl (3S)-3-[[(2S)-2-[3-[[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoyl]amino]-3-phenylpropanoate

ethyl (3S)-3-[[(2S)-2-[3-[[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoyl]amino]-3-phenylpropanoate (PubChem CID 91066696) has the molecular formula C38H41F6N5O7 and a molecular weight of 793.76 g/mol. Its IUPAC name is ethyl (3S)-3-[[(2S)-2-[3-[[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: ethyl (3S)-3-[[(2S)-2-[3-[[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoyl]amino]-3-phenylpropanoate
• PubChem CID: 91066696
• Molecular Formula: C38H41F6N5O7
• Molecular Weight: 793.76 g/mol
• Exact Mass: 793.29
• IUPAC Name: ethyl (3S)-3-[[(2S)-2-[3-[[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoyl]amino]-3-phenylpropanoate
• SMILES: CCOC(=O)C[C@H](NC(=O)[C@H](CC(C)C)N1C(=O)N(Cc2ccc(NC(=O)Nc3ccccc3C)c(OC)c2)C(C(F)(F)F)(C(F)(F)F)C1=O)c1ccccc1
• InChI: InChI=1S/C38H41F6N5O7/c1-6-56-31(50)20-28(25-13-8-7-9-14-25)45-32(51)29(18-22(2)3)49-33(52)36(37(39,40)41,38(42,43)44)48(35(49)54)21-24-16-17-27(30(19-24)55-5)47-34(53)46-26-15-11-10-12-23(26)4/h7-17,19,22,28-29H,6,18,20-21H2,1-5H3,(H,45,51)(H2,46,47,53)/t28-,29-/m0/s1
• InChIKey: ZXNJHSUGEGVQGF-VMPREFPWSA-N
• XLogP: 7.50
• TPSA: 146.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.76
LogP ≤ 5	7.50
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 (3S)-3-[[(2S)-2-[3-[[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoyl]amino]-3-phenylpropanoate?

The IUPAC name of ethyl (3S)-3-[[(2S)-2-[3-[[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoyl]amino]-3-phenylpropanoate (CID 91066696) is ethyl (3S)-3-[[(2S)-2-[3-[[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoyl]amino]-3-phenylpropanoate.

What is the SMILES notation for ethyl (3S)-3-[[(2S)-2-[3-[[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoyl]amino]-3-phenylpropanoate?

The canonical SMILES for ethyl (3S)-3-[[(2S)-2-[3-[[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoyl]amino]-3-phenylpropanoate is CCOC(=O)C[C@H](NC(=O)[C@H](CC(C)C)N1C(=O)N(Cc2ccc(NC(=O)Nc3ccccc3C)c(OC)c2)C(C(F)(F)F)(C(F)(F)F)C1=O)c1ccccc1.

What is the InChIKey of ethyl (3S)-3-[[(2S)-2-[3-[[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoyl]amino]-3-phenylpropanoate?

The InChIKey is ZXNJHSUGEGVQGF-VMPREFPWSA-N. The full InChI is InChI=1S/C38H41F6N5O7/c1-6-56-31(50)20-28(25-13-8-7-9-14-25)45-32(51)29(18-22(2)3)49-33(52)36(37(39,40)41,38(42,43)44)48(35(49)54)21-24-16-17-27(30(19-24)55-5)47-34(53)46-26-15-11-10-12-23(26)4/h7-17,19,22,28-29H,6,18,20-21H2,1-5H3,(H,45,51)(H2,46,47,53)/t28-,29-/m0/s1.

What are the key properties of ethyl (3S)-3-[[(2S)-2-[3-[[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoyl]amino]-3-phenylpropanoate?

ethyl (3S)-3-[[(2S)-2-[3-[[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoyl]amino]-3-phenylpropanoate has a molecular weight of 793.76 g/mol, XLogP of 7.50, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-3-[[(2S)-2-[3-[[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 91066696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).