4-amino-2-[[2-[[2-[[6-amino-2-[[2-[[2-[[1-[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid

C39H65N13O11 — CID 22628827

About 4-amino-2-[[2-[[2-[[6-amino-2-[[2-[[2-[[1-[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid

4-amino-2-[[2-[[2-[[6-amino-2-[[2-[[2-[[1-[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid (PubChem CID 22628827) has the molecular formula C39H65N13O11 and a molecular weight of 892.03 g/mol. Its IUPAC name is 4-amino-2-[[2-[[2-[[6-amino-2-[[2-[[2-[[1-[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-amino-2-[[2-[[2-[[6-amino-2-[[2-[[2-[[1-[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 22628827
• Molecular Formula: C39H65N13O11
• Molecular Weight: 892.03 g/mol
• Exact Mass: 891.49
• IUPAC Name: 4-amino-2-[[2-[[2-[[6-amino-2-[[2-[[2-[[1-[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid
• SMILES: CC(C)CC(NC(=O)CNC(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)CN)C(=O)NC(CCCCN)C(=O)NCC(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(N)=O)C(=O)O
• InChI: InChI=1S/C39H65N13O11/c1-21(2)12-25(47-33(56)19-45-37(60)29-9-7-11-52(29)38(61)27(13-22(3)4)49-31(54)16-41)35(58)50-24(8-5-6-10-40)34(57)44-18-32(55)48-26(14-23-17-43-20-46-23)36(59)51-28(39(62)63)15-30(42)53/h17,20-22,24-29H,5-16,18-19,40-41H2,1-4H3,(H2,42,53)(H,43,46)(H,44,57)(H,45,60)(H,47,56)(H,48,55)(H,49,54)(H,50,58)(H,51,59)(H,62,63)
• InChIKey: VOPLNICRZSYZON-UHFFFAOYSA-N
• XLogP: -4.26
• TPSA: 385.12 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 13
• Rotatable Bonds: 28
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	892.03
LogP ≤ 5	-4.26
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[2-[[2-[[6-amino-2-[[2-[[2-[[1-[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-amino-2-[[2-[[2-[[6-amino-2-[[2-[[2-[[1-[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid (CID 22628827) is 4-amino-2-[[2-[[2-[[6-amino-2-[[2-[[2-[[1-[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-amino-2-[[2-[[2-[[6-amino-2-[[2-[[2-[[1-[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-amino-2-[[2-[[2-[[6-amino-2-[[2-[[2-[[1-[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid is CC(C)CC(NC(=O)CNC(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)CN)C(=O)NC(CCCCN)C(=O)NCC(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(N)=O)C(=O)O.

What is the InChIKey of 4-amino-2-[[2-[[2-[[6-amino-2-[[2-[[2-[[1-[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid?

The InChIKey is VOPLNICRZSYZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H65N13O11/c1-21(2)12-25(47-33(56)19-45-37(60)29-9-7-11-52(29)38(61)27(13-22(3)4)49-31(54)16-41)35(58)50-24(8-5-6-10-40)34(57)44-18-32(55)48-26(14-23-17-43-20-46-23)36(59)51-28(39(62)63)15-30(42)53/h17,20-22,24-29H,5-16,18-19,40-41H2,1-4H3,(H2,42,53)(H,43,46)(H,44,57)(H,45,60)(H,47,56)(H,48,55)(H,49,54)(H,50,58)(H,51,59)(H,62,63).

What are the key properties of 4-amino-2-[[2-[[2-[[6-amino-2-[[2-[[2-[[1-[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid?

4-amino-2-[[2-[[2-[[6-amino-2-[[2-[[2-[[1-[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid has a molecular weight of 892.03 g/mol, XLogP of -4.26, 28 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-[[2-[[2-[[6-amino-2-[[2-[[2-[[1-[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 22628827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).