4-[2-[[1-[[1-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-[(5-oxopyrrolidine-2-carbonyl)amino]butanoic acid

C44H61N11O10 — CID 4682589

About 4-[2-[[1-[[1-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-[(5-oxopyrrolidine-2-carbonyl)amino]butanoic acid

4-[2-[[1-[[1-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-[(5-oxopyrrolidine-2-carbonyl)amino]butanoic acid (PubChem CID 4682589) has the molecular formula C44H61N11O10 and a molecular weight of 904.04 g/mol. Its IUPAC name is 4-[2-[[1-[[1-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-[(5-oxopyrrolidine-2-carbonyl)amino]butanoic acid.

Molecular Properties

• Compound Name: 4-[2-[[1-[[1-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-[(5-oxopyrrolidine-2-carbonyl)amino]butanoic acid
• PubChem CID: 4682589
• Molecular Formula: C44H61N11O10
• Molecular Weight: 904.04 g/mol
• Exact Mass: 903.46
• IUPAC Name: 4-[2-[[1-[[1-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-[(5-oxopyrrolidine-2-carbonyl)amino]butanoic acid
• SMILES: CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)C(CC(=O)O)NC(=O)C1CCC(=O)N1)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1ccccc1)C(N)=O
• InChI: InChI=1S/C44H61N11O10/c1-25(2)21-31(40(62)50-28(15-9-19-48-44(46)47)38(60)51-30(37(45)59)22-26-11-5-3-6-12-26)52-41(63)32(23-27-13-7-4-8-14-27)53-42(64)34-16-10-20-55(34)43(65)33(24-36(57)58)54-39(61)29-17-18-35(56)49-29/h3-8,11-14,25,28-34H,9-10,15-24H2,1-2H3,(H2,45,59)(H,49,56)(H,50,62)(H,51,60)(H,52,63)(H,53,64)(H,54,61)(H,57,58)(H4,46,47,48)
• InChIKey: CLWGEQPXAKIVMA-UHFFFAOYSA-N
• XLogP: -1.77
• TPSA: 339.70 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	904.04
LogP ≤ 5	-1.77
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

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 4-[2-[[1-[[1-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-[(5-oxopyrrolidine-2-carbonyl)amino]butanoic acid?

The IUPAC name of 4-[2-[[1-[[1-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-[(5-oxopyrrolidine-2-carbonyl)amino]butanoic acid (CID 4682589) is 4-[2-[[1-[[1-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-[(5-oxopyrrolidine-2-carbonyl)amino]butanoic acid.

What is the SMILES notation for 4-[2-[[1-[[1-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-[(5-oxopyrrolidine-2-carbonyl)amino]butanoic acid?

The canonical SMILES for 4-[2-[[1-[[1-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-[(5-oxopyrrolidine-2-carbonyl)amino]butanoic acid is CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)C(CC(=O)O)NC(=O)C1CCC(=O)N1)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1ccccc1)C(N)=O.

What is the InChIKey of 4-[2-[[1-[[1-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-[(5-oxopyrrolidine-2-carbonyl)amino]butanoic acid?

The InChIKey is CLWGEQPXAKIVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H61N11O10/c1-25(2)21-31(40(62)50-28(15-9-19-48-44(46)47)38(60)51-30(37(45)59)22-26-11-5-3-6-12-26)52-41(63)32(23-27-13-7-4-8-14-27)53-42(64)34-16-10-20-55(34)43(65)33(24-36(57)58)54-39(61)29-17-18-35(56)49-29/h3-8,11-14,25,28-34H,9-10,15-24H2,1-2H3,(H2,45,59)(H,49,56)(H,50,62)(H,51,60)(H,52,63)(H,53,64)(H,54,61)(H,57,58)(H4,46,47,48).

What are the key properties of 4-[2-[[1-[[1-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-[(5-oxopyrrolidine-2-carbonyl)amino]butanoic acid?

4-[2-[[1-[[1-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-[(5-oxopyrrolidine-2-carbonyl)amino]butanoic acid has a molecular weight of 904.04 g/mol, XLogP of -1.77, 24 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[1-[[1-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-[(5-oxopyrrolidine-2-carbonyl)amino]butanoic acid is sourced from PubChem (CID 4682589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).