1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-5-(3-thiophen-2-ylpropanoylamino)pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C33H41F2N3O4S — CID 69418746

About 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-5-(3-thiophen-2-ylpropanoylamino)pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-5-(3-thiophen-2-ylpropanoylamino)pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 69418746) has the molecular formula C33H41F2N3O4S and a molecular weight of 613.77 g/mol. Its IUPAC name is 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-5-(3-thiophen-2-ylpropanoylamino)pentan-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-5-(3-thiophen-2-ylpropanoylamino)pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• PubChem CID: 69418746
• Molecular Formula: C33H41F2N3O4S
• Molecular Weight: 613.77 g/mol
• Exact Mass: 613.28
• IUPAC Name: 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-5-(3-thiophen-2-ylpropanoylamino)pentan-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)CCNC(=O)CCc2cccs2)c1
• InChI: InChI=1S/C33H41F2N3O4S/c1-4-12-38(13-5-2)33(42)25-16-22(3)15-24(20-25)32(41)37-29(19-23-17-26(34)21-27(35)18-23)30(39)10-11-36-31(40)9-8-28-7-6-14-43-28/h6-7,14-18,20-21,29-30,39H,4-5,8-13,19H2,1-3H3,(H,36,40)(H,37,41)/t29-,30+/m0/s1
• InChIKey: CAOBOUKNHJIKFI-XZWHSSHBSA-N
• XLogP: 5.44
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.77
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-5-(3-thiophen-2-ylpropanoylamino)pentan-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-5-(3-thiophen-2-ylpropanoylamino)pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 69418746) is 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-5-(3-thiophen-2-ylpropanoylamino)pentan-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-5-(3-thiophen-2-ylpropanoylamino)pentan-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-5-(3-thiophen-2-ylpropanoylamino)pentan-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)CCNC(=O)CCc2cccs2)c1.

What is the InChIKey of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-5-(3-thiophen-2-ylpropanoylamino)pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The InChIKey is CAOBOUKNHJIKFI-XZWHSSHBSA-N. The full InChI is InChI=1S/C33H41F2N3O4S/c1-4-12-38(13-5-2)33(42)25-16-22(3)15-24(20-25)32(41)37-29(19-23-17-26(34)21-27(35)18-23)30(39)10-11-36-31(40)9-8-28-7-6-14-43-28/h6-7,14-18,20-21,29-30,39H,4-5,8-13,19H2,1-3H3,(H,36,40)(H,37,41)/t29-,30+/m0/s1.

What are the key properties of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-5-(3-thiophen-2-ylpropanoylamino)pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-5-(3-thiophen-2-ylpropanoylamino)pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 613.77 g/mol, XLogP of 5.44, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-5-(3-thiophen-2-ylpropanoylamino)pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 69418746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).