1-N-[(2S,3R)-5-[3-[1-(6-aminohexanoyl)piperidin-4-yl]propanoylamino]-1-(3,5-difluorophenyl)-3-hydroxypentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C40H59F2N5O5 — CID 69417771

About 1-N-[(2S,3R)-5-[3-[1-(6-aminohexanoyl)piperidin-4-yl]propanoylamino]-1-(3,5-difluorophenyl)-3-hydroxypentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(2S,3R)-5-[3-[1-(6-aminohexanoyl)piperidin-4-yl]propanoylamino]-1-(3,5-difluorophenyl)-3-hydroxypentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 69417771) has the molecular formula C40H59F2N5O5 and a molecular weight of 727.94 g/mol. Its IUPAC name is 1-N-[(2S,3R)-5-[3-[1-(6-aminohexanoyl)piperidin-4-yl]propanoylamino]-1-(3,5-difluorophenyl)-3-hydroxypentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[(2S,3R)-5-[3-[1-(6-aminohexanoyl)piperidin-4-yl]propanoylamino]-1-(3,5-difluorophenyl)-3-hydroxypentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• PubChem CID: 69417771
• Molecular Formula: C40H59F2N5O5
• Molecular Weight: 727.94 g/mol
• Exact Mass: 727.45
• IUPAC Name: 1-N-[(2S,3R)-5-[3-[1-(6-aminohexanoyl)piperidin-4-yl]propanoylamino]-1-(3,5-difluorophenyl)-3-hydroxypentan-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)CCC2CCN(C(=O)CCCCCN)CC2)c1
• InChI: InChI=1S/C40H59F2N5O5/c1-4-17-47(18-5-2)40(52)32-22-28(3)21-31(26-32)39(51)45-35(25-30-23-33(41)27-34(42)24-30)36(48)12-16-44-37(49)11-10-29-13-19-46(20-14-29)38(50)9-7-6-8-15-43/h21-24,26-27,29,35-36,48H,4-20,25,43H2,1-3H3,(H,44,49)(H,45,51)/t35-,36+/m0/s1
• InChIKey: OJUFXLNSKOLPOO-MPQUPPDSSA-N
• XLogP: 5.28
• TPSA: 145.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 21
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.94
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S,3R)-5-[3-[1-(6-aminohexanoyl)piperidin-4-yl]propanoylamino]-1-(3,5-difluorophenyl)-3-hydroxypentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[(2S,3R)-5-[3-[1-(6-aminohexanoyl)piperidin-4-yl]propanoylamino]-1-(3,5-difluorophenyl)-3-hydroxypentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 69417771) is 1-N-[(2S,3R)-5-[3-[1-(6-aminohexanoyl)piperidin-4-yl]propanoylamino]-1-(3,5-difluorophenyl)-3-hydroxypentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[(2S,3R)-5-[3-[1-(6-aminohexanoyl)piperidin-4-yl]propanoylamino]-1-(3,5-difluorophenyl)-3-hydroxypentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[(2S,3R)-5-[3-[1-(6-aminohexanoyl)piperidin-4-yl]propanoylamino]-1-(3,5-difluorophenyl)-3-hydroxypentan-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)CCC2CCN(C(=O)CCCCCN)CC2)c1.

What is the InChIKey of 1-N-[(2S,3R)-5-[3-[1-(6-aminohexanoyl)piperidin-4-yl]propanoylamino]-1-(3,5-difluorophenyl)-3-hydroxypentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The InChIKey is OJUFXLNSKOLPOO-MPQUPPDSSA-N. The full InChI is InChI=1S/C40H59F2N5O5/c1-4-17-47(18-5-2)40(52)32-22-28(3)21-31(26-32)39(51)45-35(25-30-23-33(41)27-34(42)24-30)36(48)12-16-44-37(49)11-10-29-13-19-46(20-14-29)38(50)9-7-6-8-15-43/h21-24,26-27,29,35-36,48H,4-20,25,43H2,1-3H3,(H,44,49)(H,45,51)/t35-,36+/m0/s1.

What are the key properties of 1-N-[(2S,3R)-5-[3-[1-(6-aminohexanoyl)piperidin-4-yl]propanoylamino]-1-(3,5-difluorophenyl)-3-hydroxypentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

1-N-[(2S,3R)-5-[3-[1-(6-aminohexanoyl)piperidin-4-yl]propanoylamino]-1-(3,5-difluorophenyl)-3-hydroxypentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 727.94 g/mol, XLogP of 5.28, 21 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(2S,3R)-5-[3-[1-(6-aminohexanoyl)piperidin-4-yl]propanoylamino]-1-(3,5-difluorophenyl)-3-hydroxypentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 69417771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).