(2S)-6-amino-2-[(3S)-3-benzyl-4-[(2S)-2-[(3S)-3-benzyl-2-oxopiperazin-1-yl]-3-(1H-indol-3-yl)propanoyl]-2-oxopiperazin-1-yl]hexanamide

C39H47N7O4 — CID 118464591

About (2S)-6-amino-2-[(3S)-3-benzyl-4-[(2S)-2-[(3S)-3-benzyl-2-oxopiperazin-1-yl]-3-(1H-indol-3-yl)propanoyl]-2-oxopiperazin-1-yl]hexanamide

(2S)-6-amino-2-[(3S)-3-benzyl-4-[(2S)-2-[(3S)-3-benzyl-2-oxopiperazin-1-yl]-3-(1H-indol-3-yl)propanoyl]-2-oxopiperazin-1-yl]hexanamide (PubChem CID 118464591) has the molecular formula C39H47N7O4 and a molecular weight of 677.85 g/mol. Its IUPAC name is (2S)-6-amino-2-[(3S)-3-benzyl-4-[(2S)-2-[(3S)-3-benzyl-2-oxopiperazin-1-yl]-3-(1H-indol-3-yl)propanoyl]-2-oxopiperazin-1-yl]hexanamide.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[(3S)-3-benzyl-4-[(2S)-2-[(3S)-3-benzyl-2-oxopiperazin-1-yl]-3-(1H-indol-3-yl)propanoyl]-2-oxopiperazin-1-yl]hexanamide
• PubChem CID: 118464591
• Molecular Formula: C39H47N7O4
• Molecular Weight: 677.85 g/mol
• Exact Mass: 677.37
• IUPAC Name: (2S)-6-amino-2-[(3S)-3-benzyl-4-[(2S)-2-[(3S)-3-benzyl-2-oxopiperazin-1-yl]-3-(1H-indol-3-yl)propanoyl]-2-oxopiperazin-1-yl]hexanamide
• SMILES: NCCCCC(C(N)=O)N1CCN(C(=O)[C@H](Cc2c[nH]c3ccccc23)N2CCN[C@@H](Cc3ccccc3)C2=O)[C@@H](Cc2ccccc2)C1=O
• InChI: InChI=1S/C39H47N7O4/c40-18-10-9-17-33(36(41)47)45-21-22-46(34(38(45)49)24-28-13-5-2-6-14-28)39(50)35(25-29-26-43-31-16-8-7-15-30(29)31)44-20-19-42-32(37(44)48)23-27-11-3-1-4-12-27/h1-8,11-16,26,32-35,42-43H,9-10,17-25,40H2,(H2,41,47)/t32-,33?,34-,35-/m0/s1
• InChIKey: QGHPGQRUEHNQIH-GONGHQDWSA-N
• XLogP: 2.39
• TPSA: 157.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	677.85
LogP ≤ 5	2.39
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 (2S)-6-amino-2-[(3S)-3-benzyl-4-[(2S)-2-[(3S)-3-benzyl-2-oxopiperazin-1-yl]-3-(1H-indol-3-yl)propanoyl]-2-oxopiperazin-1-yl]hexanamide?

The IUPAC name of (2S)-6-amino-2-[(3S)-3-benzyl-4-[(2S)-2-[(3S)-3-benzyl-2-oxopiperazin-1-yl]-3-(1H-indol-3-yl)propanoyl]-2-oxopiperazin-1-yl]hexanamide (CID 118464591) is (2S)-6-amino-2-[(3S)-3-benzyl-4-[(2S)-2-[(3S)-3-benzyl-2-oxopiperazin-1-yl]-3-(1H-indol-3-yl)propanoyl]-2-oxopiperazin-1-yl]hexanamide.

What is the SMILES notation for (2S)-6-amino-2-[(3S)-3-benzyl-4-[(2S)-2-[(3S)-3-benzyl-2-oxopiperazin-1-yl]-3-(1H-indol-3-yl)propanoyl]-2-oxopiperazin-1-yl]hexanamide?

The canonical SMILES for (2S)-6-amino-2-[(3S)-3-benzyl-4-[(2S)-2-[(3S)-3-benzyl-2-oxopiperazin-1-yl]-3-(1H-indol-3-yl)propanoyl]-2-oxopiperazin-1-yl]hexanamide is NCCCCC(C(N)=O)N1CCN(C(=O)[C@H](Cc2c[nH]c3ccccc23)N2CCN[C@@H](Cc3ccccc3)C2=O)[C@@H](Cc2ccccc2)C1=O.

What is the InChIKey of (2S)-6-amino-2-[(3S)-3-benzyl-4-[(2S)-2-[(3S)-3-benzyl-2-oxopiperazin-1-yl]-3-(1H-indol-3-yl)propanoyl]-2-oxopiperazin-1-yl]hexanamide?

The InChIKey is QGHPGQRUEHNQIH-GONGHQDWSA-N. The full InChI is InChI=1S/C39H47N7O4/c40-18-10-9-17-33(36(41)47)45-21-22-46(34(38(45)49)24-28-13-5-2-6-14-28)39(50)35(25-29-26-43-31-16-8-7-15-30(29)31)44-20-19-42-32(37(44)48)23-27-11-3-1-4-12-27/h1-8,11-16,26,32-35,42-43H,9-10,17-25,40H2,(H2,41,47)/t32-,33?,34-,35-/m0/s1.

What are the key properties of (2S)-6-amino-2-[(3S)-3-benzyl-4-[(2S)-2-[(3S)-3-benzyl-2-oxopiperazin-1-yl]-3-(1H-indol-3-yl)propanoyl]-2-oxopiperazin-1-yl]hexanamide?

(2S)-6-amino-2-[(3S)-3-benzyl-4-[(2S)-2-[(3S)-3-benzyl-2-oxopiperazin-1-yl]-3-(1H-indol-3-yl)propanoyl]-2-oxopiperazin-1-yl]hexanamide has a molecular weight of 677.85 g/mol, XLogP of 2.39, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[(3S)-3-benzyl-4-[(2S)-2-[(3S)-3-benzyl-2-oxopiperazin-1-yl]-3-(1H-indol-3-yl)propanoyl]-2-oxopiperazin-1-yl]hexanamide is sourced from PubChem (CID 118464591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).