(2S)-2-[[(2R)-4-amino-2-[[16-[[(2R)-1-[[(2R)-1-[2-(4-aminophenyl)ethylamino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid

C47H73N7O9 — CID 53348066

About (2S)-2-[[(2R)-4-amino-2-[[16-[[(2R)-1-[[(2R)-1-[2-(4-aminophenyl)ethylamino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2R)-4-amino-2-[[16-[[(2R)-1-[[(2R)-1-[2-(4-aminophenyl)ethylamino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid (PubChem CID 53348066) has the molecular formula C47H73N7O9 and a molecular weight of 880.14 g/mol. Its IUPAC name is (2S)-2-[[(2R)-4-amino-2-[[16-[[(2R)-1-[[(2R)-1-[2-(4-aminophenyl)ethylamino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-4-amino-2-[[16-[[(2R)-1-[[(2R)-1-[2-(4-aminophenyl)ethylamino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 53348066
• Molecular Formula: C47H73N7O9
• Molecular Weight: 880.14 g/mol
• Exact Mass: 879.55
• IUPAC Name: (2S)-2-[[(2R)-4-amino-2-[[16-[[(2R)-1-[[(2R)-1-[2-(4-aminophenyl)ethylamino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
• SMILES: CC(C)C[C@@H](NC(=O)[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)O)C(=O)NCCc1ccc(N)cc1
• InChI: InChI=1S/C47H73N7O9/c1-32(2)29-37(44(59)50-28-27-34-23-25-36(48)26-24-34)52-46(61)43(33(3)55)54-42(58)22-18-13-11-9-7-5-4-6-8-10-12-17-21-41(57)51-38(31-40(49)56)45(60)53-39(47(62)63)30-35-19-15-14-16-20-35/h14-16,19-20,23-26,32-33,37-39,43,55H,4-13,17-18,21-22,27-31,48H2,1-3H3,(H2,49,56)(H,50,59)(H,51,57)(H,52,61)(H,53,60)(H,54,58)(H,62,63)/t33?,37-,38-,39+,43-/m1/s1
• InChIKey: WDNSCOBNNSIZKN-KUMZHBIPSA-N
• XLogP: 3.96
• TPSA: 272.14 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 33
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.14
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-4-amino-2-[[16-[[(2R)-1-[[(2R)-1-[2-(4-aminophenyl)ethylamino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[(2R)-4-amino-2-[[16-[[(2R)-1-[[(2R)-1-[2-(4-aminophenyl)ethylamino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid (CID 53348066) is (2S)-2-[[(2R)-4-amino-2-[[16-[[(2R)-1-[[(2R)-1-[2-(4-aminophenyl)ethylamino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[(2R)-4-amino-2-[[16-[[(2R)-1-[[(2R)-1-[2-(4-aminophenyl)ethylamino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[(2R)-4-amino-2-[[16-[[(2R)-1-[[(2R)-1-[2-(4-aminophenyl)ethylamino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid is CC(C)C[C@@H](NC(=O)[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)O)C(=O)NCCc1ccc(N)cc1.

What is the InChIKey of (2S)-2-[[(2R)-4-amino-2-[[16-[[(2R)-1-[[(2R)-1-[2-(4-aminophenyl)ethylamino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is WDNSCOBNNSIZKN-KUMZHBIPSA-N. The full InChI is InChI=1S/C47H73N7O9/c1-32(2)29-37(44(59)50-28-27-34-23-25-36(48)26-24-34)52-46(61)43(33(3)55)54-42(58)22-18-13-11-9-7-5-4-6-8-10-12-17-21-41(57)51-38(31-40(49)56)45(60)53-39(47(62)63)30-35-19-15-14-16-20-35/h14-16,19-20,23-26,32-33,37-39,43,55H,4-13,17-18,21-22,27-31,48H2,1-3H3,(H2,49,56)(H,50,59)(H,51,57)(H,52,61)(H,53,60)(H,54,58)(H,62,63)/t33?,37-,38-,39+,43-/m1/s1.

What are the key properties of (2S)-2-[[(2R)-4-amino-2-[[16-[[(2R)-1-[[(2R)-1-[2-(4-aminophenyl)ethylamino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid?

(2S)-2-[[(2R)-4-amino-2-[[16-[[(2R)-1-[[(2R)-1-[2-(4-aminophenyl)ethylamino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 880.14 g/mol, XLogP of 3.96, 33 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-4-amino-2-[[16-[[(2R)-1-[[(2R)-1-[2-(4-aminophenyl)ethylamino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 53348066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).