(2S)-2-[[(2S)-2-[[16-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid

C53H76N6O10 — CID 11309102

About (2S)-2-[[(2S)-2-[[16-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S)-2-[[16-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid (PubChem CID 11309102) has the molecular formula C53H76N6O10 and a molecular weight of 957.22 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[16-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[16-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 11309102
• Molecular Formula: C53H76N6O10
• Molecular Weight: 957.22 g/mol
• Exact Mass: 956.56
• IUPAC Name: (2S)-2-[[(2S)-2-[[16-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
• InChI: InChI=1S/C53H76N6O10/c1-36(2)32-43(50(65)56-42(49(54)64)33-38-22-16-14-17-23-38)57-52(67)48(37(3)60)59-47(63)27-21-13-11-9-7-5-4-6-8-10-12-20-26-46(62)55-44(34-40-28-30-41(61)31-29-40)51(66)58-45(53(68)69)35-39-24-18-15-19-25-39/h14-19,22-25,28-31,36-37,42-45,48,60-61H,4-13,20-21,26-27,32-35H2,1-3H3,(H2,54,64)(H,55,62)(H,56,65)(H,57,67)(H,58,66)(H,59,63)(H,68,69)/t37-,42+,43+,44+,45+,48+/m1/s1
• InChIKey: UIXKSYWQEXTNJK-MAYSWBDHSA-N
• XLogP: 5.30
• TPSA: 266.35 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 34
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	957.22
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[16-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[16-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid (CID 11309102) is (2S)-2-[[(2S)-2-[[16-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[16-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[16-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid is CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[16-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is UIXKSYWQEXTNJK-MAYSWBDHSA-N. The full InChI is InChI=1S/C53H76N6O10/c1-36(2)32-43(50(65)56-42(49(54)64)33-38-22-16-14-17-23-38)57-52(67)48(37(3)60)59-47(63)27-21-13-11-9-7-5-4-6-8-10-12-20-26-46(62)55-44(34-40-28-30-41(61)31-29-40)51(66)58-45(53(68)69)35-39-24-18-15-19-25-39/h14-19,22-25,28-31,36-37,42-45,48,60-61H,4-13,20-21,26-27,32-35H2,1-3H3,(H2,54,64)(H,55,62)(H,56,65)(H,57,67)(H,58,66)(H,59,63)(H,68,69)/t37-,42+,43+,44+,45+,48+/m1/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[16-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid?

(2S)-2-[[(2S)-2-[[16-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 957.22 g/mol, XLogP of 5.30, 34 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[16-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 11309102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).