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

C30H45F2N3O4 — CID 150125372

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

1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-propoxyethylamino)butan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide (PubChem CID 150125372) has the molecular formula C30H45F2N3O4 and a molecular weight of 549.70 g/mol. Its IUPAC name is 1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-propoxyethylamino)butan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-propoxyethylamino)butan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
• PubChem CID: 150125372
• Molecular Formula: C30H45F2N3O4
• Molecular Weight: 549.70 g/mol
• Exact Mass: 549.34
• IUPAC Name: 1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-propoxyethylamino)butan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
• SMILES: CCCOCCNC[C@H](O)[C@@H](Cc1cc(F)cc(F)c1)C1(C(N)=O)C=C(C)C=C(C(=O)N(CCC)CCC)C1
• InChI: InChI=1S/C30H45F2N3O4/c1-5-9-35(10-6-2)28(37)23-13-21(4)18-30(19-23,29(33)38)26(16-22-14-24(31)17-25(32)15-22)27(36)20-34-8-12-39-11-7-3/h13-15,17-18,26-27,34,36H,5-12,16,19-20H2,1-4H3,(H2,33,38)/t26-,27+,30?/m1/s1
• InChIKey: FACPIRQYRYUJGY-QERCTFSXSA-N
• XLogP: 3.90
• TPSA: 104.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.70
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-propoxyethylamino)butan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide (CID 150125372) is 1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-propoxyethylamino)butan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide.

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

The canonical SMILES for 1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-propoxyethylamino)butan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide is CCCOCCNC[C@H](O)[C@@H](Cc1cc(F)cc(F)c1)C1(C(N)=O)C=C(C)C=C(C(=O)N(CCC)CCC)C1.

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

The InChIKey is FACPIRQYRYUJGY-QERCTFSXSA-N. The full InChI is InChI=1S/C30H45F2N3O4/c1-5-9-35(10-6-2)28(37)23-13-21(4)18-30(19-23,29(33)38)26(16-22-14-24(31)17-25(32)15-22)27(36)20-34-8-12-39-11-7-3/h13-15,17-18,26-27,34,36H,5-12,16,19-20H2,1-4H3,(H2,33,38)/t26-,27+,30?/m1/s1.

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

1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-propoxyethylamino)butan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide has a molecular weight of 549.70 g/mol, XLogP of 3.90, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-propoxyethylamino)butan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide is sourced from PubChem (CID 150125372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).