6-amino-2-[[2-[[2-[2-[[2-(2-aminopropanoylamino)-3-naphthalen-2-ylpropanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide;dihydrochloride

C45H57Cl2N9O6 — CID 22237916

About 6-amino-2-[[2-[[2-[2-[[2-(2-aminopropanoylamino)-3-naphthalen-2-ylpropanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide;dihydrochloride

6-amino-2-[[2-[[2-[2-[[2-(2-aminopropanoylamino)-3-naphthalen-2-ylpropanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide;dihydrochloride (PubChem CID 22237916) has the molecular formula C45H57Cl2N9O6 and a molecular weight of 890.91 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-[2-[[2-(2-aminopropanoylamino)-3-naphthalen-2-ylpropanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide;dihydrochloride.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[2-[2-[[2-(2-aminopropanoylamino)-3-naphthalen-2-ylpropanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide;dihydrochloride
• PubChem CID: 22237916
• Molecular Formula: C45H57Cl2N9O6
• Molecular Weight: 890.91 g/mol
• Exact Mass: 889.38
• IUPAC Name: 6-amino-2-[[2-[[2-[2-[[2-(2-aminopropanoylamino)-3-naphthalen-2-ylpropanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide;dihydrochloride
• SMILES: CC(N)C(=O)NC(Cc1ccc2ccccc2c1)C(=O)NC(C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCN)C(N)=O.Cl.Cl
• InChI: InChI=1S/C45H55N9O6.2ClH/c1-27(47)41(56)52-38(24-30-19-20-31-14-6-7-15-32(31)22-30)43(58)50-28(2)42(57)53-39(25-33-26-49-35-17-9-8-16-34(33)35)45(60)54-37(23-29-12-4-3-5-13-29)44(59)51-36(40(48)55)18-10-11-21-46;;/h3-9,12-17,19-20,22,26-28,36-39,49H,10-11,18,21,23-25,46-47H2,1-2H3,(H2,48,55)(H,50,58)(H,51,59)(H,52,56)(H,53,57)(H,54,60);2*1H
• InChIKey: ILOHMCCDCAUTQF-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 256.42 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	890.91
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-amino-2-[[2-[[2-[2-[[2-(2-aminopropanoylamino)-3-naphthalen-2-ylpropanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide;dihydrochloride (CID 22237916) is 6-amino-2-[[2-[[2-[2-[[2-(2-aminopropanoylamino)-3-naphthalen-2-ylpropanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide;dihydrochloride.

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

The canonical SMILES for 6-amino-2-[[2-[[2-[2-[[2-(2-aminopropanoylamino)-3-naphthalen-2-ylpropanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide;dihydrochloride is CC(N)C(=O)NC(Cc1ccc2ccccc2c1)C(=O)NC(C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCN)C(N)=O.Cl.Cl.

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

The InChIKey is ILOHMCCDCAUTQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H55N9O6.2ClH/c1-27(47)41(56)52-38(24-30-19-20-31-14-6-7-15-32(31)22-30)43(58)50-28(2)42(57)53-39(25-33-26-49-35-17-9-8-16-34(33)35)45(60)54-37(23-29-12-4-3-5-13-29)44(59)51-36(40(48)55)18-10-11-21-46;;/h3-9,12-17,19-20,22,26-28,36-39,49H,10-11,18,21,23-25,46-47H2,1-2H3,(H2,48,55)(H,50,58)(H,51,59)(H,52,56)(H,53,57)(H,54,60);2*1H.

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

6-amino-2-[[2-[[2-[2-[[2-(2-aminopropanoylamino)-3-naphthalen-2-ylpropanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide;dihydrochloride has a molecular weight of 890.91 g/mol, XLogP of 2.60, 21 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[[2-[2-[[2-(2-aminopropanoylamino)-3-naphthalen-2-ylpropanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide;dihydrochloride is sourced from PubChem (CID 22237916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).