2-[[2-[[3-(1H-indol-3-yl)-2-[[3-naphthalen-2-yl-2-(propanoylamino)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-6-[(6-methylquinolin-2-yl)amino]hexanamide

C52H56N8O5 — CID 155204285

About 2-[[2-[[3-(1H-indol-3-yl)-2-[[3-naphthalen-2-yl-2-(propanoylamino)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-6-[(6-methylquinolin-2-yl)amino]hexanamide

2-[[2-[[3-(1H-indol-3-yl)-2-[[3-naphthalen-2-yl-2-(propanoylamino)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-6-[(6-methylquinolin-2-yl)amino]hexanamide (PubChem CID 155204285) has the molecular formula C52H56N8O5 and a molecular weight of 873.07 g/mol. Its IUPAC name is 2-[[2-[[3-(1H-indol-3-yl)-2-[[3-naphthalen-2-yl-2-(propanoylamino)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-6-[(6-methylquinolin-2-yl)amino]hexanamide.

Molecular Properties

• Compound Name: 2-[[2-[[3-(1H-indol-3-yl)-2-[[3-naphthalen-2-yl-2-(propanoylamino)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-6-[(6-methylquinolin-2-yl)amino]hexanamide
• PubChem CID: 155204285
• Molecular Formula: C52H56N8O5
• Molecular Weight: 873.07 g/mol
• Exact Mass: 872.44
• IUPAC Name: 2-[[2-[[3-(1H-indol-3-yl)-2-[[3-naphthalen-2-yl-2-(propanoylamino)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-6-[(6-methylquinolin-2-yl)amino]hexanamide
• SMILES: CCC(=O)NC(Cc1ccc2ccccc2c1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCNc1ccc2cc(C)ccc2n1)C(N)=O
• InChI: InChI=1S/C52H56N8O5/c1-3-48(61)57-44(30-35-21-22-36-15-7-8-16-37(36)28-35)50(63)60-46(31-39-32-55-42-18-10-9-17-40(39)42)52(65)59-45(29-34-13-5-4-6-14-34)51(64)58-43(49(53)62)19-11-12-26-54-47-25-23-38-27-33(2)20-24-41(38)56-47/h4-10,13-18,20-25,27-28,32,43-46,55H,3,11-12,19,26,29-31H2,1-2H3,(H2,53,62)(H,54,56)(H,57,61)(H,58,64)(H,59,65)(H,60,63)
• InChIKey: FKIVURGZNREOKR-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 200.20 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	873.07
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[3-(1H-indol-3-yl)-2-[[3-naphthalen-2-yl-2-(propanoylamino)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-6-[(6-methylquinolin-2-yl)amino]hexanamide?

The IUPAC name of 2-[[2-[[3-(1H-indol-3-yl)-2-[[3-naphthalen-2-yl-2-(propanoylamino)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-6-[(6-methylquinolin-2-yl)amino]hexanamide (CID 155204285) is 2-[[2-[[3-(1H-indol-3-yl)-2-[[3-naphthalen-2-yl-2-(propanoylamino)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-6-[(6-methylquinolin-2-yl)amino]hexanamide.

What is the SMILES notation for 2-[[2-[[3-(1H-indol-3-yl)-2-[[3-naphthalen-2-yl-2-(propanoylamino)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-6-[(6-methylquinolin-2-yl)amino]hexanamide?

The canonical SMILES for 2-[[2-[[3-(1H-indol-3-yl)-2-[[3-naphthalen-2-yl-2-(propanoylamino)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-6-[(6-methylquinolin-2-yl)amino]hexanamide is CCC(=O)NC(Cc1ccc2ccccc2c1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCNc1ccc2cc(C)ccc2n1)C(N)=O.

What is the InChIKey of 2-[[2-[[3-(1H-indol-3-yl)-2-[[3-naphthalen-2-yl-2-(propanoylamino)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-6-[(6-methylquinolin-2-yl)amino]hexanamide?

The InChIKey is FKIVURGZNREOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H56N8O5/c1-3-48(61)57-44(30-35-21-22-36-15-7-8-16-37(36)28-35)50(63)60-46(31-39-32-55-42-18-10-9-17-40(39)42)52(65)59-45(29-34-13-5-4-6-14-34)51(64)58-43(49(53)62)19-11-12-26-54-47-25-23-38-27-33(2)20-24-41(38)56-47/h4-10,13-18,20-25,27-28,32,43-46,55H,3,11-12,19,26,29-31H2,1-2H3,(H2,53,62)(H,54,56)(H,57,61)(H,58,64)(H,59,65)(H,60,63).

What are the key properties of 2-[[2-[[3-(1H-indol-3-yl)-2-[[3-naphthalen-2-yl-2-(propanoylamino)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-6-[(6-methylquinolin-2-yl)amino]hexanamide?

2-[[2-[[3-(1H-indol-3-yl)-2-[[3-naphthalen-2-yl-2-(propanoylamino)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-6-[(6-methylquinolin-2-yl)amino]hexanamide has a molecular weight of 873.07 g/mol, XLogP of 6.32, 21 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[3-(1H-indol-3-yl)-2-[[3-naphthalen-2-yl-2-(propanoylamino)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-6-[(6-methylquinolin-2-yl)amino]hexanamide is sourced from PubChem (CID 155204285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).