6-amino-2-[[2-[2-[[2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid

C36H58N10O12 — CID 19066636

About 6-amino-2-[[2-[2-[[2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid

6-amino-2-[[2-[2-[[2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid (PubChem CID 19066636) has the molecular formula C36H58N10O12 and a molecular weight of 822.92 g/mol. Its IUPAC name is 6-amino-2-[[2-[2-[[2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[2-[[2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid
• PubChem CID: 19066636
• Molecular Formula: C36H58N10O12
• Molecular Weight: 822.92 g/mol
• Exact Mass: 822.42
• IUPAC Name: 6-amino-2-[[2-[2-[[2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid
• SMILES: CCC(C)C(N)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C36H58N10O12/c1-4-19(2)29(38)35(56)46-15-7-9-26(46)34(55)43-23(11-13-28(49)50)32(53)42-22(10-12-27(47)48)31(52)41-20(3)30(51)45-25(16-21-17-39-18-40-21)33(54)44-24(36(57)58)8-5-6-14-37/h17-20,22-26,29H,4-16,37-38H2,1-3H3,(H,39,40)(H,41,52)(H,42,53)(H,43,55)(H,44,54)(H,45,51)(H,47,48)(H,49,50)(H,57,58)
• InChIKey: JYLVEVOXIBNYEB-UHFFFAOYSA-N
• XLogP: -2.30
• TPSA: 358.43 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	822.92
LogP ≤ 5	-2.30
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[2-[2-[[2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[2-[[2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid (CID 19066636) is 6-amino-2-[[2-[2-[[2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[2-[2-[[2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[2-[2-[[2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid is CCC(C)C(N)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCCCN)C(=O)O.

What is the InChIKey of 6-amino-2-[[2-[2-[[2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid?

The InChIKey is JYLVEVOXIBNYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H58N10O12/c1-4-19(2)29(38)35(56)46-15-7-9-26(46)34(55)43-23(11-13-28(49)50)32(53)42-22(10-12-27(47)48)31(52)41-20(3)30(51)45-25(16-21-17-39-18-40-21)33(54)44-24(36(57)58)8-5-6-14-37/h17-20,22-26,29H,4-16,37-38H2,1-3H3,(H,39,40)(H,41,52)(H,42,53)(H,43,55)(H,44,54)(H,45,51)(H,47,48)(H,49,50)(H,57,58).

What are the key properties of 6-amino-2-[[2-[2-[[2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid?

6-amino-2-[[2-[2-[[2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid has a molecular weight of 822.92 g/mol, XLogP of -2.30, 26 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[2-[[2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid is sourced from PubChem (CID 19066636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).