2-[[2-[[2-[[2-[[2-[[5-[(2-amino-2-methylpropanoyl)amino]-2,2-dimethyl-4-oxohexanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]-3-(4-benzoylphenyl)propanoyl]amino]-2-methylpropanoyl]amino]propanoic acid

C52H65N7O10 — CID 126614398

About 2-[[2-[[2-[[2-[[2-[[5-[(2-amino-2-methylpropanoyl)amino]-2,2-dimethyl-4-oxohexanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]-3-(4-benzoylphenyl)propanoyl]amino]-2-methylpropanoyl]amino]propanoic acid

2-[[2-[[2-[[2-[[2-[[5-[(2-amino-2-methylpropanoyl)amino]-2,2-dimethyl-4-oxohexanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]-3-(4-benzoylphenyl)propanoyl]amino]-2-methylpropanoyl]amino]propanoic acid (PubChem CID 126614398) has the molecular formula C52H65N7O10 and a molecular weight of 948.13 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-[[2-[[5-[(2-amino-2-methylpropanoyl)amino]-2,2-dimethyl-4-oxohexanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]-3-(4-benzoylphenyl)propanoyl]amino]-2-methylpropanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-[[2-[[5-[(2-amino-2-methylpropanoyl)amino]-2,2-dimethyl-4-oxohexanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]-3-(4-benzoylphenyl)propanoyl]amino]-2-methylpropanoyl]amino]propanoic acid
• PubChem CID: 126614398
• Molecular Formula: C52H65N7O10
• Molecular Weight: 948.13 g/mol
• Exact Mass: 947.48
• IUPAC Name: 2-[[2-[[2-[[2-[[2-[[5-[(2-amino-2-methylpropanoyl)amino]-2,2-dimethyl-4-oxohexanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]-3-(4-benzoylphenyl)propanoyl]amino]-2-methylpropanoyl]amino]propanoic acid
• SMILES: CC(NC(=O)C(C)(C)NC(=O)C(Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)C(C)(C)NC(=O)C(Cc1ccc2ccccc2c1)NC(=O)C(C)(C)CC(=O)C(C)NC(=O)C(C)(C)N)C(=O)O
• InChI: InChI=1S/C52H65N7O10/c1-30(54-46(67)50(5,6)53)40(60)29-49(3,4)45(66)56-39(28-33-22-23-34-16-14-15-19-37(34)26-33)43(63)59-52(9,10)48(69)57-38(42(62)58-51(7,8)47(68)55-31(2)44(64)65)27-32-20-24-36(25-21-32)41(61)35-17-12-11-13-18-35/h11-26,30-31,38-39H,27-29,53H2,1-10H3,(H,54,67)(H,55,68)(H,56,66)(H,57,69)(H,58,62)(H,59,63)(H,64,65)
• InChIKey: YQAKDDSSGVQASN-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 272.06 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	948.13
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-[[2-[[5-[(2-amino-2-methylpropanoyl)amino]-2,2-dimethyl-4-oxohexanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]-3-(4-benzoylphenyl)propanoyl]amino]-2-methylpropanoyl]amino]propanoic acid?

The IUPAC name of 2-[[2-[[2-[[2-[[2-[[5-[(2-amino-2-methylpropanoyl)amino]-2,2-dimethyl-4-oxohexanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]-3-(4-benzoylphenyl)propanoyl]amino]-2-methylpropanoyl]amino]propanoic acid (CID 126614398) is 2-[[2-[[2-[[2-[[2-[[5-[(2-amino-2-methylpropanoyl)amino]-2,2-dimethyl-4-oxohexanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]-3-(4-benzoylphenyl)propanoyl]amino]-2-methylpropanoyl]amino]propanoic acid.

What is the SMILES notation for 2-[[2-[[2-[[2-[[2-[[5-[(2-amino-2-methylpropanoyl)amino]-2,2-dimethyl-4-oxohexanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]-3-(4-benzoylphenyl)propanoyl]amino]-2-methylpropanoyl]amino]propanoic acid?

The canonical SMILES for 2-[[2-[[2-[[2-[[2-[[5-[(2-amino-2-methylpropanoyl)amino]-2,2-dimethyl-4-oxohexanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]-3-(4-benzoylphenyl)propanoyl]amino]-2-methylpropanoyl]amino]propanoic acid is CC(NC(=O)C(C)(C)NC(=O)C(Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)C(C)(C)NC(=O)C(Cc1ccc2ccccc2c1)NC(=O)C(C)(C)CC(=O)C(C)NC(=O)C(C)(C)N)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[[2-[[2-[[5-[(2-amino-2-methylpropanoyl)amino]-2,2-dimethyl-4-oxohexanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]-3-(4-benzoylphenyl)propanoyl]amino]-2-methylpropanoyl]amino]propanoic acid?

The InChIKey is YQAKDDSSGVQASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H65N7O10/c1-30(54-46(67)50(5,6)53)40(60)29-49(3,4)45(66)56-39(28-33-22-23-34-16-14-15-19-37(34)26-33)43(63)59-52(9,10)48(69)57-38(42(62)58-51(7,8)47(68)55-31(2)44(64)65)27-32-20-24-36(25-21-32)41(61)35-17-12-11-13-18-35/h11-26,30-31,38-39H,27-29,53H2,1-10H3,(H,54,67)(H,55,68)(H,56,66)(H,57,69)(H,58,62)(H,59,63)(H,64,65).

What are the key properties of 2-[[2-[[2-[[2-[[2-[[5-[(2-amino-2-methylpropanoyl)amino]-2,2-dimethyl-4-oxohexanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]-3-(4-benzoylphenyl)propanoyl]amino]-2-methylpropanoyl]amino]propanoic acid?

2-[[2-[[2-[[2-[[2-[[5-[(2-amino-2-methylpropanoyl)amino]-2,2-dimethyl-4-oxohexanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]-3-(4-benzoylphenyl)propanoyl]amino]-2-methylpropanoyl]amino]propanoic acid has a molecular weight of 948.13 g/mol, XLogP of 3.43, 22 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-[[2-[[5-[(2-amino-2-methylpropanoyl)amino]-2,2-dimethyl-4-oxohexanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]-3-(4-benzoylphenyl)propanoyl]amino]-2-methylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 126614398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).