N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[3-[[4-(3-fluorophenyl)phenyl]methyl]imidazol-4-yl]methylamino]-3,4-dihydro-2H-chromene-8-carboxamide

C36H33ClFN5O3 — CID 70282231

About N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[3-[[4-(3-fluorophenyl)phenyl]methyl]imidazol-4-yl]methylamino]-3,4-dihydro-2H-chromene-8-carboxamide

N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[3-[[4-(3-fluorophenyl)phenyl]methyl]imidazol-4-yl]methylamino]-3,4-dihydro-2H-chromene-8-carboxamide (PubChem CID 70282231) has the molecular formula C36H33ClFN5O3 and a molecular weight of 638.14 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[3-[[4-(3-fluorophenyl)phenyl]methyl]imidazol-4-yl]methylamino]-3,4-dihydro-2H-chromene-8-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[3-[[4-(3-fluorophenyl)phenyl]methyl]imidazol-4-yl]methylamino]-3,4-dihydro-2H-chromene-8-carboxamide
• PubChem CID: 70282231
• Molecular Formula: C36H33ClFN5O3
• Molecular Weight: 638.14 g/mol
• Exact Mass: 637.23
• IUPAC Name: N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[3-[[4-(3-fluorophenyl)phenyl]methyl]imidazol-4-yl]methylamino]-3,4-dihydro-2H-chromene-8-carboxamide
• SMILES: NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)c1cccc2c1OCCC2NCc1cncn1Cc1ccc(-c2cccc(F)c2)cc1
• InChI: InChI=1S/C36H33ClFN5O3/c37-27-13-9-23(10-14-27)17-33(35(39)44)42-36(45)31-6-2-5-30-32(15-16-46-34(30)31)41-20-29-19-40-22-43(29)21-24-7-11-25(12-8-24)26-3-1-4-28(38)18-26/h1-14,18-19,22,32-33,41H,15-17,20-21H2,(H2,39,44)(H,42,45)/t32?,33-/m0/s1
• InChIKey: JHYLSRYRAJJIRP-OBOZPERJSA-N
• XLogP: 5.83
• TPSA: 111.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.14
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[3-[[4-(3-fluorophenyl)phenyl]methyl]imidazol-4-yl]methylamino]-3,4-dihydro-2H-chromene-8-carboxamide (CID 70282231) is N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[3-[[4-(3-fluorophenyl)phenyl]methyl]imidazol-4-yl]methylamino]-3,4-dihydro-2H-chromene-8-carboxamide.

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

The canonical SMILES for N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[3-[[4-(3-fluorophenyl)phenyl]methyl]imidazol-4-yl]methylamino]-3,4-dihydro-2H-chromene-8-carboxamide is NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)c1cccc2c1OCCC2NCc1cncn1Cc1ccc(-c2cccc(F)c2)cc1.

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

The InChIKey is JHYLSRYRAJJIRP-OBOZPERJSA-N. The full InChI is InChI=1S/C36H33ClFN5O3/c37-27-13-9-23(10-14-27)17-33(35(39)44)42-36(45)31-6-2-5-30-32(15-16-46-34(30)31)41-20-29-19-40-22-43(29)21-24-7-11-25(12-8-24)26-3-1-4-28(38)18-26/h1-14,18-19,22,32-33,41H,15-17,20-21H2,(H2,39,44)(H,42,45)/t32?,33-/m0/s1.

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

N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[3-[[4-(3-fluorophenyl)phenyl]methyl]imidazol-4-yl]methylamino]-3,4-dihydro-2H-chromene-8-carboxamide has a molecular weight of 638.14 g/mol, XLogP of 5.83, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[3-[[4-(3-fluorophenyl)phenyl]methyl]imidazol-4-yl]methylamino]-3,4-dihydro-2H-chromene-8-carboxamide is sourced from PubChem (CID 70282231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).