2-[[6-amino-2-[[2-[[2-[[2-[[1-[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C52H78N14O9 — CID 22486984

About 2-[[6-amino-2-[[2-[[2-[[2-[[1-[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

2-[[6-amino-2-[[2-[[2-[[2-[[1-[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 22486984) has the molecular formula C52H78N14O9 and a molecular weight of 1043.28 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-[[2-[[2-[[1-[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[2-[[2-[[2-[[1-[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 22486984
• Molecular Formula: C52H78N14O9
• Molecular Weight: 1043.28 g/mol
• Exact Mass: 1042.61
• IUPAC Name: 2-[[6-amino-2-[[2-[[2-[[2-[[1-[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: CC(C)CC(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(NC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)C(N)Cc1ccccc1)C(C)C)C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C52H78N14O9/c1-31(2)25-39(46(69)60-37(19-11-12-22-53)45(68)61-38(51(74)75)20-13-23-58-52(55)56)62-47(70)40(28-35-29-57-30-59-35)63-49(72)43(32(3)4)65-48(71)42-21-14-24-66(42)50(73)41(27-34-17-9-6-10-18-34)64-44(67)36(54)26-33-15-7-5-8-16-33/h5-10,15-18,29-32,36-43H,11-14,19-28,53-54H2,1-4H3,(H,57,59)(H,60,69)(H,61,68)(H,62,70)(H,63,72)(H,64,67)(H,65,71)(H,74,75)(H4,55,56,58)
• InChIKey: ILOGGEMNLVILKN-UHFFFAOYSA-N
• XLogP: -0.37
• TPSA: 377.33 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 12
• Rotatable Bonds: 31
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1043.28
LogP ≤ 5	-0.37
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[6-amino-2-[[2-[[2-[[2-[[1-[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 22486984) is 2-[[6-amino-2-[[2-[[2-[[2-[[1-[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

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

The canonical SMILES for 2-[[6-amino-2-[[2-[[2-[[2-[[1-[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is CC(C)CC(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(NC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)C(N)Cc1ccccc1)C(C)C)C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)O.

What is the InChIKey of 2-[[6-amino-2-[[2-[[2-[[2-[[1-[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is ILOGGEMNLVILKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H78N14O9/c1-31(2)25-39(46(69)60-37(19-11-12-22-53)45(68)61-38(51(74)75)20-13-23-58-52(55)56)62-47(70)40(28-35-29-57-30-59-35)63-49(72)43(32(3)4)65-48(71)42-21-14-24-66(42)50(73)41(27-34-17-9-6-10-18-34)64-44(67)36(54)26-33-15-7-5-8-16-33/h5-10,15-18,29-32,36-43H,11-14,19-28,53-54H2,1-4H3,(H,57,59)(H,60,69)(H,61,68)(H,62,70)(H,63,72)(H,64,67)(H,65,71)(H,74,75)(H4,55,56,58).

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

2-[[6-amino-2-[[2-[[2-[[2-[[1-[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 1043.28 g/mol, XLogP of -0.37, 31 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-2-[[2-[[2-[[2-[[1-[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 22486984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).