1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylmethoxypropan-2-yl]amino]butan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide

C39H54F2N4O5 — CID 154452362

About 1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylmethoxypropan-2-yl]amino]butan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide

1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylmethoxypropan-2-yl]amino]butan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide (PubChem CID 154452362) has the molecular formula C39H54F2N4O5 and a molecular weight of 696.88 g/mol. Its IUPAC name is 1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylmethoxypropan-2-yl]amino]butan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylmethoxypropan-2-yl]amino]butan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
• PubChem CID: 154452362
• Molecular Formula: C39H54F2N4O5
• Molecular Weight: 696.88 g/mol
• Exact Mass: 696.41
• IUPAC Name: 1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylmethoxypropan-2-yl]amino]butan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
• SMILES: CCCN(CCC)C(=O)C1([C@H](Cc2cc(F)cc(F)c2)[C@@H](O)CN[C@H](COCc2ccccc2)C(=O)NCC(C)C)C=C(C)C=C(C(N)=O)C1
• InChI: InChI=1S/C39H54F2N4O5/c1-6-13-45(14-7-2)38(49)39(20-27(5)15-30(21-39)36(42)47)33(18-29-16-31(40)19-32(41)17-29)35(46)23-43-34(37(48)44-22-26(3)4)25-50-24-28-11-9-8-10-12-28/h8-12,15-17,19-20,26,33-35,43,46H,6-7,13-14,18,21-25H2,1-5H3,(H2,42,47)(H,44,48)/t33-,34-,35+,39?/m1/s1
• InChIKey: AUPIZRQPMSJVGO-IHWYXOGKSA-N
• XLogP: 4.83
• TPSA: 133.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	696.88
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylmethoxypropan-2-yl]amino]butan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide?

The IUPAC name of 1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylmethoxypropan-2-yl]amino]butan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide (CID 154452362) is 1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylmethoxypropan-2-yl]amino]butan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide.

What is the SMILES notation for 1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylmethoxypropan-2-yl]amino]butan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide?

The canonical SMILES for 1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylmethoxypropan-2-yl]amino]butan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide is CCCN(CCC)C(=O)C1([C@H](Cc2cc(F)cc(F)c2)[C@@H](O)CN[C@H](COCc2ccccc2)C(=O)NCC(C)C)C=C(C)C=C(C(N)=O)C1.

What is the InChIKey of 1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylmethoxypropan-2-yl]amino]butan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide?

The InChIKey is AUPIZRQPMSJVGO-IHWYXOGKSA-N. The full InChI is InChI=1S/C39H54F2N4O5/c1-6-13-45(14-7-2)38(49)39(20-27(5)15-30(21-39)36(42)47)33(18-29-16-31(40)19-32(41)17-29)35(46)23-43-34(37(48)44-22-26(3)4)25-50-24-28-11-9-8-10-12-28/h8-12,15-17,19-20,26,33-35,43,46H,6-7,13-14,18,21-25H2,1-5H3,(H2,42,47)(H,44,48)/t33-,34-,35+,39?/m1/s1.

What are the key properties of 1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylmethoxypropan-2-yl]amino]butan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide?

1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylmethoxypropan-2-yl]amino]butan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide has a molecular weight of 696.88 g/mol, XLogP of 4.83, 20 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylmethoxypropan-2-yl]amino]butan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide is sourced from PubChem (CID 154452362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).