2-[[2-[[2-[2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid

C41H61N7O8S — CID 18421213

About 2-[[2-[[2-[2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid

2-[[2-[[2-[2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 18421213) has the molecular formula C41H61N7O8S and a molecular weight of 812.05 g/mol. Its IUPAC name is 2-[[2-[[2-[2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 18421213
• Molecular Formula: C41H61N7O8S
• Molecular Weight: 812.05 g/mol
• Exact Mass: 811.43
• IUPAC Name: 2-[[2-[[2-[2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: CC(C)CC(NC(=O)C(N)Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC(CS)C(=O)O)C(C)C
• InChI: InChI=1S/C41H61N7O8S/c1-23(2)18-30(45-38(52)31(19-24(3)4)44-36(50)29(42)20-27-14-10-8-11-15-27)37(51)43-26(7)35(49)48-34(25(5)6)40(54)46-32(21-28-16-12-9-13-17-28)39(53)47-33(22-57)41(55)56/h8-17,23-26,29-34,57H,18-22,42H2,1-7H3,(H,43,51)(H,44,50)(H,45,52)(H,46,54)(H,47,53)(H,48,49)(H,55,56)
• InChIKey: APIRTRSHYWWUFM-UHFFFAOYSA-N
• XLogP: 1.49
• TPSA: 237.92 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.05
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of 2-[[2-[[2-[2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid (CID 18421213) is 2-[[2-[[2-[2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid.

What is the SMILES notation for 2-[[2-[[2-[2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid?

The canonical SMILES for 2-[[2-[[2-[2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid is CC(C)CC(NC(=O)C(N)Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC(CS)C(=O)O)C(C)C.

What is the InChIKey of 2-[[2-[[2-[2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid?

The InChIKey is APIRTRSHYWWUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H61N7O8S/c1-23(2)18-30(45-38(52)31(19-24(3)4)44-36(50)29(42)20-27-14-10-8-11-15-27)37(51)43-26(7)35(49)48-34(25(5)6)40(54)46-32(21-28-16-12-9-13-17-28)39(53)47-33(22-57)41(55)56/h8-17,23-26,29-34,57H,18-22,42H2,1-7H3,(H,43,51)(H,44,50)(H,45,52)(H,46,54)(H,47,53)(H,48,49)(H,55,56).

What are the key properties of 2-[[2-[[2-[2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid?

2-[[2-[[2-[2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 812.05 g/mol, XLogP of 1.49, 23 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 18421213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).