tert-butyl N-methyl-N-[2-[methyl-[2-[(4-morpholin-4-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]ethyl]carbamate

C39H47F3N4O5 — CID 67385111

About tert-butyl N-methyl-N-[2-[methyl-[2-[(4-morpholin-4-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]ethyl]carbamate

tert-butyl N-methyl-N-[2-[methyl-[2-[(4-morpholin-4-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]ethyl]carbamate (PubChem CID 67385111) has the molecular formula C39H47F3N4O5 and a molecular weight of 708.82 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[2-[methyl-[2-[(4-morpholin-4-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-methyl-N-[2-[methyl-[2-[(4-morpholin-4-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]ethyl]carbamate
• PubChem CID: 67385111
• Molecular Formula: C39H47F3N4O5
• Molecular Weight: 708.82 g/mol
• Exact Mass: 708.35
• IUPAC Name: tert-butyl N-methyl-N-[2-[methyl-[2-[(4-morpholin-4-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]ethyl]carbamate
• SMILES: CN(CCN(C)C(=O)C(Cc1ccccc1)N(Cc1ccc(N2CCOCC2)cc1)C(=O)C=Cc1ccc(C(F)(F)F)cc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C39H47F3N4O5/c1-38(2,3)51-37(49)44(5)22-21-43(4)36(48)34(27-30-9-7-6-8-10-30)46(28-31-13-18-33(19-14-31)45-23-25-50-26-24-45)35(47)20-15-29-11-16-32(17-12-29)39(40,41)42/h6-20,34H,21-28H2,1-5H3
• InChIKey: ZEJRRRBPWYTJNJ-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 82.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.82
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[2-[methyl-[2-[(4-morpholin-4-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]ethyl]carbamate?

The IUPAC name of tert-butyl N-methyl-N-[2-[methyl-[2-[(4-morpholin-4-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]ethyl]carbamate (CID 67385111) is tert-butyl N-methyl-N-[2-[methyl-[2-[(4-morpholin-4-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-methyl-N-[2-[methyl-[2-[(4-morpholin-4-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]ethyl]carbamate?

The canonical SMILES for tert-butyl N-methyl-N-[2-[methyl-[2-[(4-morpholin-4-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]ethyl]carbamate is CN(CCN(C)C(=O)C(Cc1ccccc1)N(Cc1ccc(N2CCOCC2)cc1)C(=O)C=Cc1ccc(C(F)(F)F)cc1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-methyl-N-[2-[methyl-[2-[(4-morpholin-4-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]ethyl]carbamate?

The InChIKey is ZEJRRRBPWYTJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47F3N4O5/c1-38(2,3)51-37(49)44(5)22-21-43(4)36(48)34(27-30-9-7-6-8-10-30)46(28-31-13-18-33(19-14-31)45-23-25-50-26-24-45)35(47)20-15-29-11-16-32(17-12-29)39(40,41)42/h6-20,34H,21-28H2,1-5H3.

What are the key properties of tert-butyl N-methyl-N-[2-[methyl-[2-[(4-morpholin-4-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]ethyl]carbamate?

tert-butyl N-methyl-N-[2-[methyl-[2-[(4-morpholin-4-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]ethyl]carbamate has a molecular weight of 708.82 g/mol, XLogP of 6.52, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-methyl-N-[2-[methyl-[2-[(4-morpholin-4-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]ethyl]carbamate is sourced from PubChem (CID 67385111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).