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

C38H37ClFN5O3 — CID 70289436

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

N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[ethyl-[[3-[[4-(4-fluorophenyl)phenyl]methyl]imidazol-4-yl]methyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide (PubChem CID 70289436) has the molecular formula C38H37ClFN5O3 and a molecular weight of 666.20 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[ethyl-[[3-[[4-(4-fluorophenyl)phenyl]methyl]imidazol-4-yl]methyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[ethyl-[[3-[[4-(4-fluorophenyl)phenyl]methyl]imidazol-4-yl]methyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide
• PubChem CID: 70289436
• Molecular Formula: C38H37ClFN5O3
• Molecular Weight: 666.20 g/mol
• Exact Mass: 665.26
• IUPAC Name: N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[ethyl-[[3-[[4-(4-fluorophenyl)phenyl]methyl]imidazol-4-yl]methyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide
• SMILES: CCN(Cc1cncn1Cc1ccc(-c2ccc(F)cc2)cc1)C1CCOc2c(C(=O)N[C@@H](Cc3ccc(Cl)cc3)C(N)=O)cccc21
• InChI: InChI=1S/C38H37ClFN5O3/c1-2-44(23-31-21-42-24-45(31)22-26-6-10-27(11-7-26)28-12-16-30(40)17-13-28)35-18-19-48-36-32(35)4-3-5-33(36)38(47)43-34(37(41)46)20-25-8-14-29(39)15-9-25/h3-17,21,24,34-35H,2,18-20,22-23H2,1H3,(H2,41,46)(H,43,47)/t34-,35?/m0/s1
• InChIKey: VUAFFQVRVVYVRO-SFCXHYMASA-N
• XLogP: 6.56
• TPSA: 102.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.20
LogP ≤ 5	6.56
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-[ethyl-[[3-[[4-(4-fluorophenyl)phenyl]methyl]imidazol-4-yl]methyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide?

The IUPAC name of N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[ethyl-[[3-[[4-(4-fluorophenyl)phenyl]methyl]imidazol-4-yl]methyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide (CID 70289436) is N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[ethyl-[[3-[[4-(4-fluorophenyl)phenyl]methyl]imidazol-4-yl]methyl]amino]-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-[ethyl-[[3-[[4-(4-fluorophenyl)phenyl]methyl]imidazol-4-yl]methyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide?

The canonical SMILES for N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[ethyl-[[3-[[4-(4-fluorophenyl)phenyl]methyl]imidazol-4-yl]methyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide is CCN(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-[ethyl-[[3-[[4-(4-fluorophenyl)phenyl]methyl]imidazol-4-yl]methyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide?

The InChIKey is VUAFFQVRVVYVRO-SFCXHYMASA-N. The full InChI is InChI=1S/C38H37ClFN5O3/c1-2-44(23-31-21-42-24-45(31)22-26-6-10-27(11-7-26)28-12-16-30(40)17-13-28)35-18-19-48-36-32(35)4-3-5-33(36)38(47)43-34(37(41)46)20-25-8-14-29(39)15-9-25/h3-17,21,24,34-35H,2,18-20,22-23H2,1H3,(H2,41,46)(H,43,47)/t34-,35?/m0/s1.

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

N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[ethyl-[[3-[[4-(4-fluorophenyl)phenyl]methyl]imidazol-4-yl]methyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide has a molecular weight of 666.20 g/mol, XLogP of 6.56, 12 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-[ethyl-[[3-[[4-(4-fluorophenyl)phenyl]methyl]imidazol-4-yl]methyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide is sourced from PubChem (CID 70289436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).