N-[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-[[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide

C31H29FN6O3 — CID 57184676

About N-[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-[[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide

N-[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-[[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide (PubChem CID 57184676) has the molecular formula C31H29FN6O3 and a molecular weight of 552.61 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-[[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-[[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide
• PubChem CID: 57184676
• Molecular Formula: C31H29FN6O3
• Molecular Weight: 552.61 g/mol
• Exact Mass: 552.23
• IUPAC Name: N-[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-[[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide
• SMILES: N#Cc1ccc(CC(NC2CCOc3c(C(=O)N[C@@H](Cc4ccc(F)cc4)C(N)=O)cccc32)c2cnc[nH]2)cc1
• InChI: InChI=1S/C31H29FN6O3/c32-22-10-8-20(9-11-22)15-27(30(34)39)38-31(40)24-3-1-2-23-25(12-13-41-29(23)24)37-26(28-17-35-18-36-28)14-19-4-6-21(16-33)7-5-19/h1-11,17-18,25-27,37H,12-15H2,(H2,34,39)(H,35,36)(H,38,40)/t25?,26?,27-/m0/s1
• InChIKey: DIAXSMPAQVZACB-RCSZBHJWSA-N
• XLogP: 3.64
• TPSA: 145.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.61
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-[[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide?

The IUPAC name of N-[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-[[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide (CID 57184676) is N-[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-[[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide.

What is the SMILES notation for N-[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-[[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide?

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

What is the InChIKey of N-[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-[[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide?

The InChIKey is DIAXSMPAQVZACB-RCSZBHJWSA-N. The full InChI is InChI=1S/C31H29FN6O3/c32-22-10-8-20(9-11-22)15-27(30(34)39)38-31(40)24-3-1-2-23-25(12-13-41-29(23)24)37-26(28-17-35-18-36-28)14-19-4-6-21(16-33)7-5-19/h1-11,17-18,25-27,37H,12-15H2,(H2,34,39)(H,35,36)(H,38,40)/t25?,26?,27-/m0/s1.

What are the key properties of N-[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-[[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide?

N-[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-[[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide has a molecular weight of 552.61 g/mol, XLogP of 3.64, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-[[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide is sourced from PubChem (CID 57184676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).