6-amino-N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[5-[(1-amino-2-methylbutylidene)amino]-2-(4-methylpentanoylamino)pentanoyl]amino]hexanamide

C33H54N8O4 — CID 90811184

About 6-amino-N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[5-[(1-amino-2-methylbutylidene)amino]-2-(4-methylpentanoylamino)pentanoyl]amino]hexanamide

6-amino-N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[5-[(1-amino-2-methylbutylidene)amino]-2-(4-methylpentanoylamino)pentanoyl]amino]hexanamide (PubChem CID 90811184) has the molecular formula C33H54N8O4 and a molecular weight of 626.85 g/mol. Its IUPAC name is 6-amino-N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[5-[(1-amino-2-methylbutylidene)amino]-2-(4-methylpentanoylamino)pentanoyl]amino]hexanamide.

Molecular Properties

• Compound Name: 6-amino-N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[5-[(1-amino-2-methylbutylidene)amino]-2-(4-methylpentanoylamino)pentanoyl]amino]hexanamide
• PubChem CID: 90811184
• Molecular Formula: C33H54N8O4
• Molecular Weight: 626.85 g/mol
• Exact Mass: 626.43
• IUPAC Name: 6-amino-N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[5-[(1-amino-2-methylbutylidene)amino]-2-(4-methylpentanoylamino)pentanoyl]amino]hexanamide
• SMILES: CCC(C)/C(N)=N/CCCC(NC(=O)CCC(C)C)C(=O)NC(CCCCN)C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O
• InChI: InChI=1S/C33H54N8O4/c1-5-22(4)30(35)37-18-10-14-26(39-29(42)16-15-21(2)3)32(44)40-27(13-8-9-17-34)33(45)41-28(31(36)43)19-23-20-38-25-12-7-6-11-24(23)25/h6-7,11-12,20-22,26-28,38H,5,8-10,13-19,34H2,1-4H3,(H2,35,37)(H2,36,43)(H,39,42)(H,40,44)(H,41,45)
• InChIKey: KBPQBGWYVLBAMF-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 210.58 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 21
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.85
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[5-[(1-amino-2-methylbutylidene)amino]-2-(4-methylpentanoylamino)pentanoyl]amino]hexanamide?

The IUPAC name of 6-amino-N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[5-[(1-amino-2-methylbutylidene)amino]-2-(4-methylpentanoylamino)pentanoyl]amino]hexanamide (CID 90811184) is 6-amino-N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[5-[(1-amino-2-methylbutylidene)amino]-2-(4-methylpentanoylamino)pentanoyl]amino]hexanamide.

What is the SMILES notation for 6-amino-N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[5-[(1-amino-2-methylbutylidene)amino]-2-(4-methylpentanoylamino)pentanoyl]amino]hexanamide?

The canonical SMILES for 6-amino-N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[5-[(1-amino-2-methylbutylidene)amino]-2-(4-methylpentanoylamino)pentanoyl]amino]hexanamide is CCC(C)/C(N)=N/CCCC(NC(=O)CCC(C)C)C(=O)NC(CCCCN)C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O.

What is the InChIKey of 6-amino-N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[5-[(1-amino-2-methylbutylidene)amino]-2-(4-methylpentanoylamino)pentanoyl]amino]hexanamide?

The InChIKey is KBPQBGWYVLBAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H54N8O4/c1-5-22(4)30(35)37-18-10-14-26(39-29(42)16-15-21(2)3)32(44)40-27(13-8-9-17-34)33(45)41-28(31(36)43)19-23-20-38-25-12-7-6-11-24(23)25/h6-7,11-12,20-22,26-28,38H,5,8-10,13-19,34H2,1-4H3,(H2,35,37)(H2,36,43)(H,39,42)(H,40,44)(H,41,45).

What are the key properties of 6-amino-N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[5-[(1-amino-2-methylbutylidene)amino]-2-(4-methylpentanoylamino)pentanoyl]amino]hexanamide?

6-amino-N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[5-[(1-amino-2-methylbutylidene)amino]-2-(4-methylpentanoylamino)pentanoyl]amino]hexanamide has a molecular weight of 626.85 g/mol, XLogP of 2.40, 21 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[5-[(1-amino-2-methylbutylidene)amino]-2-(4-methylpentanoylamino)pentanoyl]amino]hexanamide is sourced from PubChem (CID 90811184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).