N-[(2S)-1-amino-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]-4-[[1-(1H-imidazol-5-yl)-2-(4-methylphenyl)ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide

C32H32F3N5O4 — CID 57099908

About N-[(2S)-1-amino-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]-4-[[1-(1H-imidazol-5-yl)-2-(4-methylphenyl)ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide

N-[(2S)-1-amino-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]-4-[[1-(1H-imidazol-5-yl)-2-(4-methylphenyl)ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide (PubChem CID 57099908) has the molecular formula C32H32F3N5O4 and a molecular weight of 607.63 g/mol. Its IUPAC name is N-[(2S)-1-amino-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]-4-[[1-(1H-imidazol-5-yl)-2-(4-methylphenyl)ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-amino-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]-4-[[1-(1H-imidazol-5-yl)-2-(4-methylphenyl)ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide
• PubChem CID: 57099908
• Molecular Formula: C32H32F3N5O4
• Molecular Weight: 607.63 g/mol
• Exact Mass: 607.24
• IUPAC Name: N-[(2S)-1-amino-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]-4-[[1-(1H-imidazol-5-yl)-2-(4-methylphenyl)ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide
• SMILES: Cc1ccc(CC(NC2CCOc3c(C(=O)N[C@@H](Cc4ccc(OC(F)(F)F)cc4)C(N)=O)cccc32)c2cnc[nH]2)cc1
• InChI: InChI=1S/C32H32F3N5O4/c1-19-5-7-20(8-6-19)15-26(28-17-37-18-38-28)39-25-13-14-43-29-23(25)3-2-4-24(29)31(42)40-27(30(36)41)16-21-9-11-22(12-10-21)44-32(33,34)35/h2-12,17-18,25-27,39H,13-16H2,1H3,(H2,36,41)(H,37,38)(H,40,42)/t25?,26?,27-/m0/s1
• InChIKey: AJBQUWVZNATZDV-RCSZBHJWSA-N
• XLogP: 4.84
• TPSA: 131.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.63
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]-4-[[1-(1H-imidazol-5-yl)-2-(4-methylphenyl)ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide?

The IUPAC name of N-[(2S)-1-amino-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]-4-[[1-(1H-imidazol-5-yl)-2-(4-methylphenyl)ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide (CID 57099908) is N-[(2S)-1-amino-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]-4-[[1-(1H-imidazol-5-yl)-2-(4-methylphenyl)ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide.

What is the SMILES notation for N-[(2S)-1-amino-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]-4-[[1-(1H-imidazol-5-yl)-2-(4-methylphenyl)ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide?

The canonical SMILES for N-[(2S)-1-amino-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]-4-[[1-(1H-imidazol-5-yl)-2-(4-methylphenyl)ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide is Cc1ccc(CC(NC2CCOc3c(C(=O)N[C@@H](Cc4ccc(OC(F)(F)F)cc4)C(N)=O)cccc32)c2cnc[nH]2)cc1.

What is the InChIKey of N-[(2S)-1-amino-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]-4-[[1-(1H-imidazol-5-yl)-2-(4-methylphenyl)ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide?

The InChIKey is AJBQUWVZNATZDV-RCSZBHJWSA-N. The full InChI is InChI=1S/C32H32F3N5O4/c1-19-5-7-20(8-6-19)15-26(28-17-37-18-38-28)39-25-13-14-43-29-23(25)3-2-4-24(29)31(42)40-27(30(36)41)16-21-9-11-22(12-10-21)44-32(33,34)35/h2-12,17-18,25-27,39H,13-16H2,1H3,(H2,36,41)(H,37,38)(H,40,42)/t25?,26?,27-/m0/s1.

What are the key properties of N-[(2S)-1-amino-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]-4-[[1-(1H-imidazol-5-yl)-2-(4-methylphenyl)ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide?

N-[(2S)-1-amino-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]-4-[[1-(1H-imidazol-5-yl)-2-(4-methylphenyl)ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide has a molecular weight of 607.63 g/mol, XLogP of 4.84, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-amino-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]-4-[[1-(1H-imidazol-5-yl)-2-(4-methylphenyl)ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide is sourced from PubChem (CID 57099908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).