6-amino-2-[4-[[2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-2-oxopyrrolidin-1-yl]hexanamide

C42H54N12O6 — CID 90795123

About 6-amino-2-[4-[[2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-2-oxopyrrolidin-1-yl]hexanamide

6-amino-2-[4-[[2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-2-oxopyrrolidin-1-yl]hexanamide (PubChem CID 90795123) has the molecular formula C42H54N12O6 and a molecular weight of 822.97 g/mol. Its IUPAC name is 6-amino-2-[4-[[2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-2-oxopyrrolidin-1-yl]hexanamide.

Molecular Properties

• Compound Name: 6-amino-2-[4-[[2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-2-oxopyrrolidin-1-yl]hexanamide
• PubChem CID: 90795123
• Molecular Formula: C42H54N12O6
• Molecular Weight: 822.97 g/mol
• Exact Mass: 822.43
• IUPAC Name: 6-amino-2-[4-[[2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-2-oxopyrrolidin-1-yl]hexanamide
• SMILES: CC(NC(=O)C(CCc1c[nH]c2ccccc12)NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC1CC(=O)N(C(CCCCN)C(N)=O)C1
• InChI: InChI=1S/C42H54N12O6/c1-24(50-41(59)34(52-40(58)31(44)17-27-21-46-23-49-27)14-13-25-19-47-32-10-4-2-8-29(25)32)39(57)53-35(16-26-20-48-33-11-5-3-9-30(26)33)42(60)51-28-18-37(55)54(22-28)36(38(45)56)12-6-7-15-43/h2-5,8-11,19-21,23-24,28,31,34-36,47-48H,6-7,12-18,22,43-44H2,1H3,(H2,45,56)(H,46,49)(H,50,59)(H,51,60)(H,52,58)(H,53,57)
• InChIKey: BXPYWIPIDLQFGF-UHFFFAOYSA-N
• XLogP: 0.29
• TPSA: 292.10 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.97
LogP ≤ 5	0.29
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	9

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-[4-[[2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-2-oxopyrrolidin-1-yl]hexanamide?

The IUPAC name of 6-amino-2-[4-[[2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-2-oxopyrrolidin-1-yl]hexanamide (CID 90795123) is 6-amino-2-[4-[[2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-2-oxopyrrolidin-1-yl]hexanamide.

What is the SMILES notation for 6-amino-2-[4-[[2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-2-oxopyrrolidin-1-yl]hexanamide?

The canonical SMILES for 6-amino-2-[4-[[2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-2-oxopyrrolidin-1-yl]hexanamide is CC(NC(=O)C(CCc1c[nH]c2ccccc12)NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC1CC(=O)N(C(CCCCN)C(N)=O)C1.

What is the InChIKey of 6-amino-2-[4-[[2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-2-oxopyrrolidin-1-yl]hexanamide?

The InChIKey is BXPYWIPIDLQFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H54N12O6/c1-24(50-41(59)34(52-40(58)31(44)17-27-21-46-23-49-27)14-13-25-19-47-32-10-4-2-8-29(25)32)39(57)53-35(16-26-20-48-33-11-5-3-9-30(26)33)42(60)51-28-18-37(55)54(22-28)36(38(45)56)12-6-7-15-43/h2-5,8-11,19-21,23-24,28,31,34-36,47-48H,6-7,12-18,22,43-44H2,1H3,(H2,45,56)(H,46,49)(H,50,59)(H,51,60)(H,52,58)(H,53,57).

What are the key properties of 6-amino-2-[4-[[2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-2-oxopyrrolidin-1-yl]hexanamide?

6-amino-2-[4-[[2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-2-oxopyrrolidin-1-yl]hexanamide has a molecular weight of 822.97 g/mol, XLogP of 0.29, 21 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[4-[[2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-2-oxopyrrolidin-1-yl]hexanamide is sourced from PubChem (CID 90795123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).