2-[[2-[[2-[[4-amino-2-[[2-[[2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid

C57H83N13O12 — CID 45028026

About 2-[[2-[[2-[[4-amino-2-[[2-[[2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid

2-[[2-[[2-[[4-amino-2-[[2-[[2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid (PubChem CID 45028026) has the molecular formula C57H83N13O12 and a molecular weight of 1142.37 g/mol. Its IUPAC name is 2-[[2-[[2-[[4-amino-2-[[2-[[2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[4-amino-2-[[2-[[2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 45028026
• Molecular Formula: C57H83N13O12
• Molecular Weight: 1142.37 g/mol
• Exact Mass: 1141.63
• IUPAC Name: 2-[[2-[[2-[[4-amino-2-[[2-[[2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
• SMILES: CC(C)CC(NC(=O)C(CO)NC(=O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)C(N)Cc1ccccc1)C(C)C)C(=O)O
• InChI: InChI=1S/C57H83N13O12/c1-32(2)25-40(64-51(76)42(29-37-21-14-9-15-22-37)67-55(80)47(34(5)6)70-48(73)38(58)27-35-17-10-7-11-18-35)50(75)63-39(23-16-24-62-57(60)61)49(74)66-43(30-46(59)72)53(78)65-41(28-36-19-12-8-13-20-36)52(77)69-45(31-71)54(79)68-44(56(81)82)26-33(3)4/h7-15,17-22,32-34,38-45,47,71H,16,23-31,58H2,1-6H3,(H2,59,72)(H,63,75)(H,64,76)(H,65,78)(H,66,74)(H,67,80)(H,68,79)(H,69,77)(H,70,73)(H,81,82)(H4,60,61,62)
• InChIKey: QPIQEPYEEWJOSA-UHFFFAOYSA-N
• XLogP: -1.33
• TPSA: 423.84 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 13
• Rotatable Bonds: 35
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1142.37
LogP ≤ 5	-1.33
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	13

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-[[2-[[2-[[4-amino-2-[[2-[[2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of 2-[[2-[[2-[[4-amino-2-[[2-[[2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid (CID 45028026) is 2-[[2-[[2-[[4-amino-2-[[2-[[2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for 2-[[2-[[2-[[4-amino-2-[[2-[[2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for 2-[[2-[[2-[[4-amino-2-[[2-[[2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)C(CO)NC(=O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)C(N)Cc1ccccc1)C(C)C)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[[4-amino-2-[[2-[[2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid?

The InChIKey is QPIQEPYEEWJOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H83N13O12/c1-32(2)25-40(64-51(76)42(29-37-21-14-9-15-22-37)67-55(80)47(34(5)6)70-48(73)38(58)27-35-17-10-7-11-18-35)50(75)63-39(23-16-24-62-57(60)61)49(74)66-43(30-46(59)72)53(78)65-41(28-36-19-12-8-13-20-36)52(77)69-45(31-71)54(79)68-44(56(81)82)26-33(3)4/h7-15,17-22,32-34,38-45,47,71H,16,23-31,58H2,1-6H3,(H2,59,72)(H,63,75)(H,64,76)(H,65,78)(H,66,74)(H,67,80)(H,68,79)(H,69,77)(H,70,73)(H,81,82)(H4,60,61,62).

What are the key properties of 2-[[2-[[2-[[4-amino-2-[[2-[[2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid?

2-[[2-[[2-[[4-amino-2-[[2-[[2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid has a molecular weight of 1142.37 g/mol, XLogP of -1.33, 35 rotatable bonds, 14 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[4-amino-2-[[2-[[2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 45028026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).