2-[[6-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]acetic acid

C30H47N7O6 — CID 22609187

About 2-[[6-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]acetic acid

2-[[6-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]acetic acid (PubChem CID 22609187) has the molecular formula C30H47N7O6 and a molecular weight of 601.75 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]acetic acid
• PubChem CID: 22609187
• Molecular Formula: C30H47N7O6
• Molecular Weight: 601.75 g/mol
• Exact Mass: 601.36
• IUPAC Name: 2-[[6-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]acetic acid
• SMILES: CC(C)CC(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(C(=O)NC(CCCCN)C(=O)NCC(=O)O)C(C)C
• InChI: InChI=1S/C30H47N7O6/c1-17(2)13-24(36-27(40)21(32)14-19-15-33-22-10-6-5-9-20(19)22)29(42)37-26(18(3)4)30(43)35-23(11-7-8-12-31)28(41)34-16-25(38)39/h5-6,9-10,15,17-18,21,23-24,26,33H,7-8,11-14,16,31-32H2,1-4H3,(H,34,41)(H,35,43)(H,36,40)(H,37,42)(H,38,39)
• InChIKey: CQXQIMKTLKLGSC-UHFFFAOYSA-N
• XLogP: 0.52
• TPSA: 221.53 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.75
LogP ≤ 5	0.52
H-Bond Donors ≤ 5	8
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-[[6-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]acetic acid?

The IUPAC name of 2-[[6-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]acetic acid (CID 22609187) is 2-[[6-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[6-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]acetic acid?

The canonical SMILES for 2-[[6-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]acetic acid is CC(C)CC(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(C(=O)NC(CCCCN)C(=O)NCC(=O)O)C(C)C.

What is the InChIKey of 2-[[6-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]acetic acid?

The InChIKey is CQXQIMKTLKLGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47N7O6/c1-17(2)13-24(36-27(40)21(32)14-19-15-33-22-10-6-5-9-20(19)22)29(42)37-26(18(3)4)30(43)35-23(11-7-8-12-31)28(41)34-16-25(38)39/h5-6,9-10,15,17-18,21,23-24,26,33H,7-8,11-14,16,31-32H2,1-4H3,(H,34,41)(H,35,43)(H,36,40)(H,37,42)(H,38,39).

What are the key properties of 2-[[6-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]acetic acid?

2-[[6-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]acetic acid has a molecular weight of 601.75 g/mol, XLogP of 0.52, 18 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]acetic acid is sourced from PubChem (CID 22609187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).