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

C34H45F2N3O4 — CID 152744572

About 1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-hydroxy-1-phenylpropyl)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-[(3-hydroxy-1-phenylpropyl)amino]butan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide (PubChem CID 152744572) has the molecular formula C34H45F2N3O4 and a molecular weight of 597.75 g/mol. Its IUPAC name is 1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-hydroxy-1-phenylpropyl)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-[(3-hydroxy-1-phenylpropyl)amino]butan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
• PubChem CID: 152744572
• Molecular Formula: C34H45F2N3O4
• Molecular Weight: 597.75 g/mol
• Exact Mass: 597.34
• IUPAC Name: 1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-hydroxy-1-phenylpropyl)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)CNC(CCO)c2ccccc2)C=C(C)C=C(C(N)=O)C1
• InChI: InChI=1S/C34H45F2N3O4/c1-4-12-39(13-5-2)33(43)34(20-23(3)15-26(21-34)32(37)42)29(18-24-16-27(35)19-28(36)17-24)31(41)22-38-30(11-14-40)25-9-7-6-8-10-25/h6-10,15-17,19-20,29-31,38,40-41H,4-5,11-14,18,21-22H2,1-3H3,(H2,37,42)/t29-,30?,31+,34?/m1/s1
• InChIKey: YIOTUGWKXOREJI-VSBJZTRTSA-N
• XLogP: 4.59
• TPSA: 115.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.75
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-hydroxy-1-phenylpropyl)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-[(3-hydroxy-1-phenylpropyl)amino]butan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide (CID 152744572) is 1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-hydroxy-1-phenylpropyl)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-[(3-hydroxy-1-phenylpropyl)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-[(3-hydroxy-1-phenylpropyl)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)CNC(CCO)c2ccccc2)C=C(C)C=C(C(N)=O)C1.

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

The InChIKey is YIOTUGWKXOREJI-VSBJZTRTSA-N. The full InChI is InChI=1S/C34H45F2N3O4/c1-4-12-39(13-5-2)33(43)34(20-23(3)15-26(21-34)32(37)42)29(18-24-16-27(35)19-28(36)17-24)31(41)22-38-30(11-14-40)25-9-7-6-8-10-25/h6-10,15-17,19-20,29-31,38,40-41H,4-5,11-14,18,21-22H2,1-3H3,(H2,37,42)/t29-,30?,31+,34?/m1/s1.

What are the key properties of 1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-hydroxy-1-phenylpropyl)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-[(3-hydroxy-1-phenylpropyl)amino]butan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide has a molecular weight of 597.75 g/mol, XLogP of 4.59, 16 rotatable bonds, 4 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-[(3-hydroxy-1-phenylpropyl)amino]butan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide is sourced from PubChem (CID 152744572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).