2-[[1-[6-amino-2-[[3-carboxy-2-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid

C28H47N7O10 — CID 19063615

About 2-[[1-[6-amino-2-[[3-carboxy-2-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid

2-[[1-[6-amino-2-[[3-carboxy-2-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 19063615) has the molecular formula C28H47N7O10 and a molecular weight of 641.72 g/mol. Its IUPAC name is 2-[[1-[6-amino-2-[[3-carboxy-2-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[1-[6-amino-2-[[3-carboxy-2-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
• PubChem CID: 19063615
• Molecular Formula: C28H47N7O10
• Molecular Weight: 641.72 g/mol
• Exact Mass: 641.34
• IUPAC Name: 2-[[1-[6-amino-2-[[3-carboxy-2-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
• SMILES: CC(C)C(NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C1CCCN1)C(=O)O
• InChI: InChI=1S/C28H47N7O10/c1-15(2)22(28(44)45)34-26(42)20-9-6-12-35(20)27(43)17(7-3-4-10-29)31-24(40)18(13-21(37)38)32-25(41)19(14-36)33-23(39)16-8-5-11-30-16/h15-20,22,30,36H,3-14,29H2,1-2H3,(H,31,40)(H,32,41)(H,33,39)(H,34,42)(H,37,38)(H,44,45)
• InChIKey: GZVNZUVVOCYHAW-UHFFFAOYSA-N
• XLogP: -2.99
• TPSA: 269.59 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.72
LogP ≤ 5	-2.99
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[6-amino-2-[[3-carboxy-2-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid?

The IUPAC name of 2-[[1-[6-amino-2-[[3-carboxy-2-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid (CID 19063615) is 2-[[1-[6-amino-2-[[3-carboxy-2-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid.

What is the SMILES notation for 2-[[1-[6-amino-2-[[3-carboxy-2-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid?

The canonical SMILES for 2-[[1-[6-amino-2-[[3-carboxy-2-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid is CC(C)C(NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C1CCCN1)C(=O)O.

What is the InChIKey of 2-[[1-[6-amino-2-[[3-carboxy-2-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid?

The InChIKey is GZVNZUVVOCYHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47N7O10/c1-15(2)22(28(44)45)34-26(42)20-9-6-12-35(20)27(43)17(7-3-4-10-29)31-24(40)18(13-21(37)38)32-25(41)19(14-36)33-23(39)16-8-5-11-30-16/h15-20,22,30,36H,3-14,29H2,1-2H3,(H,31,40)(H,32,41)(H,33,39)(H,34,42)(H,37,38)(H,44,45).

What are the key properties of 2-[[1-[6-amino-2-[[3-carboxy-2-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid?

2-[[1-[6-amino-2-[[3-carboxy-2-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid has a molecular weight of 641.72 g/mol, XLogP of -2.99, 18 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[6-amino-2-[[3-carboxy-2-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 19063615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).