2-[[1-[2-[2-[3-[[2-[(6-amino-6-oxohexanoyl)amino]acetyl]amino]prop-1-en-2-yl-propan-2-ylamino]propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetic acid

C26H43N7O8 — CID 175618358

About 2-[[1-[2-[2-[3-[[2-[(6-amino-6-oxohexanoyl)amino]acetyl]amino]prop-1-en-2-yl-propan-2-ylamino]propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetic acid

2-[[1-[2-[2-[3-[[2-[(6-amino-6-oxohexanoyl)amino]acetyl]amino]prop-1-en-2-yl-propan-2-ylamino]propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetic acid (PubChem CID 175618358) has the molecular formula C26H43N7O8 and a molecular weight of 581.67 g/mol. Its IUPAC name is 2-[[1-[2-[2-[3-[[2-[(6-amino-6-oxohexanoyl)amino]acetyl]amino]prop-1-en-2-yl-propan-2-ylamino]propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[1-[2-[2-[3-[[2-[(6-amino-6-oxohexanoyl)amino]acetyl]amino]prop-1-en-2-yl-propan-2-ylamino]propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetic acid
• PubChem CID: 175618358
• Molecular Formula: C26H43N7O8
• Molecular Weight: 581.67 g/mol
• Exact Mass: 581.32
• IUPAC Name: 2-[[1-[2-[2-[3-[[2-[(6-amino-6-oxohexanoyl)amino]acetyl]amino]prop-1-en-2-yl-propan-2-ylamino]propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetic acid
• SMILES: C=C(CNC(=O)CNC(=O)CCCCC(N)=O)N(C(C)C)C(C)C(=O)NCC(=O)N1CCCC1C(=O)NCC(=O)O
• InChI: InChI=1S/C26H43N7O8/c1-16(2)33(17(3)12-28-22(36)13-29-21(35)10-6-5-9-20(27)34)18(4)25(40)30-14-23(37)32-11-7-8-19(32)26(41)31-15-24(38)39/h16,18-19H,3,5-15H2,1-2,4H3,(H2,27,34)(H,28,36)(H,29,35)(H,30,40)(H,31,41)(H,38,39)
• InChIKey: WAHQHVUNFHYZDY-UHFFFAOYSA-N
• XLogP: -1.81
• TPSA: 220.34 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.67
LogP ≤ 5	-1.81
H-Bond Donors ≤ 5	6
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 2-[[1-[2-[2-[3-[[2-[(6-amino-6-oxohexanoyl)amino]acetyl]amino]prop-1-en-2-yl-propan-2-ylamino]propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetic acid?

The IUPAC name of 2-[[1-[2-[2-[3-[[2-[(6-amino-6-oxohexanoyl)amino]acetyl]amino]prop-1-en-2-yl-propan-2-ylamino]propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetic acid (CID 175618358) is 2-[[1-[2-[2-[3-[[2-[(6-amino-6-oxohexanoyl)amino]acetyl]amino]prop-1-en-2-yl-propan-2-ylamino]propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetic acid.

What is the SMILES notation for 2-[[1-[2-[2-[3-[[2-[(6-amino-6-oxohexanoyl)amino]acetyl]amino]prop-1-en-2-yl-propan-2-ylamino]propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetic acid?

The canonical SMILES for 2-[[1-[2-[2-[3-[[2-[(6-amino-6-oxohexanoyl)amino]acetyl]amino]prop-1-en-2-yl-propan-2-ylamino]propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetic acid is C=C(CNC(=O)CNC(=O)CCCCC(N)=O)N(C(C)C)C(C)C(=O)NCC(=O)N1CCCC1C(=O)NCC(=O)O.

What is the InChIKey of 2-[[1-[2-[2-[3-[[2-[(6-amino-6-oxohexanoyl)amino]acetyl]amino]prop-1-en-2-yl-propan-2-ylamino]propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetic acid?

The InChIKey is WAHQHVUNFHYZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43N7O8/c1-16(2)33(17(3)12-28-22(36)13-29-21(35)10-6-5-9-20(27)34)18(4)25(40)30-14-23(37)32-11-7-8-19(32)26(41)31-15-24(38)39/h16,18-19H,3,5-15H2,1-2,4H3,(H2,27,34)(H,28,36)(H,29,35)(H,30,40)(H,31,41)(H,38,39).

What are the key properties of 2-[[1-[2-[2-[3-[[2-[(6-amino-6-oxohexanoyl)amino]acetyl]amino]prop-1-en-2-yl-propan-2-ylamino]propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetic acid?

2-[[1-[2-[2-[3-[[2-[(6-amino-6-oxohexanoyl)amino]acetyl]amino]prop-1-en-2-yl-propan-2-ylamino]propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetic acid has a molecular weight of 581.67 g/mol, XLogP of -1.81, 18 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[2-[2-[3-[[2-[(6-amino-6-oxohexanoyl)amino]acetyl]amino]prop-1-en-2-yl-propan-2-ylamino]propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 175618358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).