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

C37H35ClFN5O3 — CID 139906087

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

N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[3-[[4-(4-fluorophenyl)phenyl]methyl]imidazol-4-yl]methyl-methylamino]-3,4-dihydro-2H-chromene-8-carboxamide (PubChem CID 139906087) has the molecular formula C37H35ClFN5O3 and a molecular weight of 652.17 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[3-[[4-(4-fluorophenyl)phenyl]methyl]imidazol-4-yl]methyl-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-(4-fluorophenyl)phenyl]methyl]imidazol-4-yl]methyl-methylamino]-3,4-dihydro-2H-chromene-8-carboxamide
• PubChem CID: 139906087
• Molecular Formula: C37H35ClFN5O3
• Molecular Weight: 652.17 g/mol
• Exact Mass: 651.24
• IUPAC Name: N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[3-[[4-(4-fluorophenyl)phenyl]methyl]imidazol-4-yl]methyl-methylamino]-3,4-dihydro-2H-chromene-8-carboxamide
• SMILES: CN(Cc1cncn1Cc1ccc(-c2ccc(F)cc2)cc1)C1CCOc2c(C(=O)N[C@@H](Cc3ccc(Cl)cc3)C(N)=O)cccc21
• InChI: InChI=1S/C37H35ClFN5O3/c1-43(22-30-20-41-23-44(30)21-25-5-9-26(10-6-25)27-11-15-29(39)16-12-27)34-17-18-47-35-31(34)3-2-4-32(35)37(46)42-33(36(40)45)19-24-7-13-28(38)14-8-24/h2-16,20,23,33-34H,17-19,21-22H2,1H3,(H2,40,45)(H,42,46)/t33-,34?/m0/s1
• InChIKey: XNMQRQXNQFCNFV-CDRRMRQFSA-N
• XLogP: 6.17
• TPSA: 102.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.17
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
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-(4-fluorophenyl)phenyl]methyl]imidazol-4-yl]methyl-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-(4-fluorophenyl)phenyl]methyl]imidazol-4-yl]methyl-methylamino]-3,4-dihydro-2H-chromene-8-carboxamide (CID 139906087) is N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[3-[[4-(4-fluorophenyl)phenyl]methyl]imidazol-4-yl]methyl-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-(4-fluorophenyl)phenyl]methyl]imidazol-4-yl]methyl-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-(4-fluorophenyl)phenyl]methyl]imidazol-4-yl]methyl-methylamino]-3,4-dihydro-2H-chromene-8-carboxamide is CN(Cc1cncn1Cc1ccc(-c2ccc(F)cc2)cc1)C1CCOc2c(C(=O)N[C@@H](Cc3ccc(Cl)cc3)C(N)=O)cccc21.

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

The InChIKey is XNMQRQXNQFCNFV-CDRRMRQFSA-N. The full InChI is InChI=1S/C37H35ClFN5O3/c1-43(22-30-20-41-23-44(30)21-25-5-9-26(10-6-25)27-11-15-29(39)16-12-27)34-17-18-47-35-31(34)3-2-4-32(35)37(46)42-33(36(40)45)19-24-7-13-28(38)14-8-24/h2-16,20,23,33-34H,17-19,21-22H2,1H3,(H2,40,45)(H,42,46)/t33-,34?/m0/s1.

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

N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[3-[[4-(4-fluorophenyl)phenyl]methyl]imidazol-4-yl]methyl-methylamino]-3,4-dihydro-2H-chromene-8-carboxamide has a molecular weight of 652.17 g/mol, XLogP of 6.17, 11 rotatable bonds, 2 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-(4-fluorophenyl)phenyl]methyl]imidazol-4-yl]methyl-methylamino]-3,4-dihydro-2H-chromene-8-carboxamide is sourced from PubChem (CID 139906087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).