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

C34H43F2N3O3 — CID 68611406

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

1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1R)-1-phenylpropyl]amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 68611406) has the molecular formula C34H43F2N3O3 and a molecular weight of 579.73 g/mol. Its IUPAC name is 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1R)-1-phenylpropyl]amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1R)-1-phenylpropyl]amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• PubChem CID: 68611406
• Molecular Formula: C34H43F2N3O3
• Molecular Weight: 579.73 g/mol
• Exact Mass: 579.33
• IUPAC Name: 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1R)-1-phenylpropyl]amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• SMILES: CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CN[C@H](CC)c2ccccc2)c1
• InChI: InChI=1S/C34H43F2N3O3/c1-5-13-39(14-6-2)34(42)27-16-23(4)15-26(20-27)33(41)38-31(19-24-17-28(35)21-29(36)18-24)32(40)22-37-30(7-3)25-11-9-8-10-12-25/h8-12,15-18,20-21,30-32,37,40H,5-7,13-14,19,22H2,1-4H3,(H,38,41)/t30-,31+,32-/m1/s1
• InChIKey: OOAKVCYACADQQF-YKILCQELSA-N
• XLogP: 5.98
• TPSA: 81.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.73
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1R)-1-phenylpropyl]amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 68611406) is 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1R)-1-phenylpropyl]amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

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

The canonical SMILES for 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1R)-1-phenylpropyl]amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CN[C@H](CC)c2ccccc2)c1.

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

The InChIKey is OOAKVCYACADQQF-YKILCQELSA-N. The full InChI is InChI=1S/C34H43F2N3O3/c1-5-13-39(14-6-2)34(42)27-16-23(4)15-26(20-27)33(41)38-31(19-24-17-28(35)21-29(36)18-24)32(40)22-37-30(7-3)25-11-9-8-10-12-25/h8-12,15-18,20-21,30-32,37,40H,5-7,13-14,19,22H2,1-4H3,(H,38,41)/t30-,31+,32-/m1/s1.

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

1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1R)-1-phenylpropyl]amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 579.73 g/mol, XLogP of 5.98, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1R)-1-phenylpropyl]amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 68611406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).