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

C29H43N7O6 — CID 122591533

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

2-[[2-[[1-[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]acetic acid (PubChem CID 122591533) has the molecular formula C29H43N7O6 and a molecular weight of 585.71 g/mol. Its IUPAC name is 2-[[2-[[1-[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[1-[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]acetic acid
• PubChem CID: 122591533
• Molecular Formula: C29H43N7O6
• Molecular Weight: 585.71 g/mol
• Exact Mass: 585.33
• IUPAC Name: 2-[[2-[[1-[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]acetic acid
• SMILES: CC(C)C(NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NCC(=O)O
• InChI: InChI=1S/C29H43N7O6/c1-17(2)25(28(41)33-16-24(37)38)35-27(40)23-11-7-13-36(23)29(42)22(10-5-6-12-30)34-26(39)20(31)14-18-15-32-21-9-4-3-8-19(18)21/h3-4,8-9,15,17,20,22-23,25,32H,5-7,10-14,16,30-31H2,1-2H3,(H,33,41)(H,34,39)(H,35,40)(H,37,38)
• InChIKey: MNKUYPCGVICRSR-UHFFFAOYSA-N
• XLogP: -0.02
• TPSA: 212.74 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.71
LogP ≤ 5	-0.02
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-[[1-[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]acetic acid?

The IUPAC name of 2-[[2-[[1-[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]acetic acid (CID 122591533) is 2-[[2-[[1-[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]acetic acid.

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

The canonical SMILES for 2-[[2-[[1-[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]acetic acid is CC(C)C(NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NCC(=O)O.

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

The InChIKey is MNKUYPCGVICRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N7O6/c1-17(2)25(28(41)33-16-24(37)38)35-27(40)23-11-7-13-36(23)29(42)22(10-5-6-12-30)34-26(39)20(31)14-18-15-32-21-9-4-3-8-19(18)21/h3-4,8-9,15,17,20,22-23,25,32H,5-7,10-14,16,30-31H2,1-2H3,(H,33,41)(H,34,39)(H,35,40)(H,37,38).

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

2-[[2-[[1-[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]acetic acid has a molecular weight of 585.71 g/mol, XLogP of -0.02, 15 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[1-[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]acetic acid is sourced from PubChem (CID 122591533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).