2-[4-[(2S)-4-[(6E)-3-[(5-chloro-2-methoxyphenyl)methyl]-6-(3,5-difluorophenoxy)imino-2-oxoazepan-1-yl]-4-oxobutan-2-yl]phenyl]acetic acid

C32H31ClF2N2O6 — CID 172963020

About 2-[4-[(2S)-4-[(6E)-3-[(5-chloro-2-methoxyphenyl)methyl]-6-(3,5-difluorophenoxy)imino-2-oxoazepan-1-yl]-4-oxobutan-2-yl]phenyl]acetic acid

2-[4-[(2S)-4-[(6E)-3-[(5-chloro-2-methoxyphenyl)methyl]-6-(3,5-difluorophenoxy)imino-2-oxoazepan-1-yl]-4-oxobutan-2-yl]phenyl]acetic acid (PubChem CID 172963020) has the molecular formula C32H31ClF2N2O6 and a molecular weight of 613.06 g/mol. Its IUPAC name is 2-[4-[(2S)-4-[(6E)-3-[(5-chloro-2-methoxyphenyl)methyl]-6-(3,5-difluorophenoxy)imino-2-oxoazepan-1-yl]-4-oxobutan-2-yl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(2S)-4-[(6E)-3-[(5-chloro-2-methoxyphenyl)methyl]-6-(3,5-difluorophenoxy)imino-2-oxoazepan-1-yl]-4-oxobutan-2-yl]phenyl]acetic acid
• PubChem CID: 172963020
• Molecular Formula: C32H31ClF2N2O6
• Molecular Weight: 613.06 g/mol
• Exact Mass: 612.18
• IUPAC Name: 2-[4-[(2S)-4-[(6E)-3-[(5-chloro-2-methoxyphenyl)methyl]-6-(3,5-difluorophenoxy)imino-2-oxoazepan-1-yl]-4-oxobutan-2-yl]phenyl]acetic acid
• SMILES: COc1ccc(Cl)cc1CC1CC/C(=N\Oc2cc(F)cc(F)c2)CN(C(=O)C[C@H](C)c2ccc(CC(=O)O)cc2)C1=O
• InChI: InChI=1S/C32H31ClF2N2O6/c1-19(21-5-3-20(4-6-21)12-31(39)40)11-30(38)37-18-27(36-43-28-16-25(34)15-26(35)17-28)9-7-22(32(37)41)13-23-14-24(33)8-10-29(23)42-2/h3-6,8,10,14-17,19,22H,7,9,11-13,18H2,1-2H3,(H,39,40)/b36-27+/t19-,22?/m0/s1
• InChIKey: ASRQWCRKPBIBCR-JPCGFANLSA-N
• XLogP: 6.19
• TPSA: 105.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.06
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-4-[(6E)-3-[(5-chloro-2-methoxyphenyl)methyl]-6-(3,5-difluorophenoxy)imino-2-oxoazepan-1-yl]-4-oxobutan-2-yl]phenyl]acetic acid?

The IUPAC name of 2-[4-[(2S)-4-[(6E)-3-[(5-chloro-2-methoxyphenyl)methyl]-6-(3,5-difluorophenoxy)imino-2-oxoazepan-1-yl]-4-oxobutan-2-yl]phenyl]acetic acid (CID 172963020) is 2-[4-[(2S)-4-[(6E)-3-[(5-chloro-2-methoxyphenyl)methyl]-6-(3,5-difluorophenoxy)imino-2-oxoazepan-1-yl]-4-oxobutan-2-yl]phenyl]acetic acid.

What is the SMILES notation for 2-[4-[(2S)-4-[(6E)-3-[(5-chloro-2-methoxyphenyl)methyl]-6-(3,5-difluorophenoxy)imino-2-oxoazepan-1-yl]-4-oxobutan-2-yl]phenyl]acetic acid?

The canonical SMILES for 2-[4-[(2S)-4-[(6E)-3-[(5-chloro-2-methoxyphenyl)methyl]-6-(3,5-difluorophenoxy)imino-2-oxoazepan-1-yl]-4-oxobutan-2-yl]phenyl]acetic acid is COc1ccc(Cl)cc1CC1CC/C(=N\Oc2cc(F)cc(F)c2)CN(C(=O)C[C@H](C)c2ccc(CC(=O)O)cc2)C1=O.

What is the InChIKey of 2-[4-[(2S)-4-[(6E)-3-[(5-chloro-2-methoxyphenyl)methyl]-6-(3,5-difluorophenoxy)imino-2-oxoazepan-1-yl]-4-oxobutan-2-yl]phenyl]acetic acid?

The InChIKey is ASRQWCRKPBIBCR-JPCGFANLSA-N. The full InChI is InChI=1S/C32H31ClF2N2O6/c1-19(21-5-3-20(4-6-21)12-31(39)40)11-30(38)37-18-27(36-43-28-16-25(34)15-26(35)17-28)9-7-22(32(37)41)13-23-14-24(33)8-10-29(23)42-2/h3-6,8,10,14-17,19,22H,7,9,11-13,18H2,1-2H3,(H,39,40)/b36-27+/t19-,22?/m0/s1.

What are the key properties of 2-[4-[(2S)-4-[(6E)-3-[(5-chloro-2-methoxyphenyl)methyl]-6-(3,5-difluorophenoxy)imino-2-oxoazepan-1-yl]-4-oxobutan-2-yl]phenyl]acetic acid?

2-[4-[(2S)-4-[(6E)-3-[(5-chloro-2-methoxyphenyl)methyl]-6-(3,5-difluorophenoxy)imino-2-oxoazepan-1-yl]-4-oxobutan-2-yl]phenyl]acetic acid has a molecular weight of 613.06 g/mol, XLogP of 6.19, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2S)-4-[(6E)-3-[(5-chloro-2-methoxyphenyl)methyl]-6-(3,5-difluorophenoxy)imino-2-oxoazepan-1-yl]-4-oxobutan-2-yl]phenyl]acetic acid is sourced from PubChem (CID 172963020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).