(2S)-2-[[(2R)-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-methylsulfonylpropanoyl]amino]-3-phenylpropanoic acid

C48H74N6O11S — CID 11309075

About (2S)-2-[[(2R)-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-methylsulfonylpropanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2R)-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-methylsulfonylpropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 11309075) has the molecular formula C48H74N6O11S and a molecular weight of 943.22 g/mol. Its IUPAC name is (2S)-2-[[(2R)-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-methylsulfonylpropanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-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-methylsulfonylpropanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 11309075
• Molecular Formula: C48H74N6O11S
• Molecular Weight: 943.22 g/mol
• Exact Mass: 942.51
• IUPAC Name: (2S)-2-[[(2R)-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-methylsulfonylpropanoyl]amino]-3-phenylpropanoic acid
• SMILES: CC(C)C[C@H](NC(=O)C(NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CS(C)(=O)=O)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/C48H74N6O11S/c1-33(2)29-38(45(59)51-37(44(49)58)30-35-23-17-15-18-24-35)52-47(61)43(34(3)55)54-42(57)28-22-14-12-10-8-6-5-7-9-11-13-21-27-41(56)50-40(32-66(4,64)65)46(60)53-39(48(62)63)31-36-25-19-16-20-26-36/h15-20,23-26,33-34,37-40,43,55H,5-14,21-22,27-32H2,1-4H3,(H2,49,58)(H,50,56)(H,51,59)(H,52,61)(H,53,60)(H,54,57)(H,62,63)/t34-,37+,38+,39+,40+,43?/m1/s1
• InChIKey: SLORTMLIVNVKQF-UMBNACJPSA-N
• XLogP: 3.40
• TPSA: 280.26 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 34
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	943.22
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-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-methylsulfonylpropanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[(2R)-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-methylsulfonylpropanoyl]amino]-3-phenylpropanoic acid (CID 11309075) is (2S)-2-[[(2R)-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-methylsulfonylpropanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[(2R)-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-methylsulfonylpropanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[(2R)-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-methylsulfonylpropanoyl]amino]-3-phenylpropanoic acid is CC(C)C[C@H](NC(=O)C(NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CS(C)(=O)=O)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-[[(2R)-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-methylsulfonylpropanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is SLORTMLIVNVKQF-UMBNACJPSA-N. The full InChI is InChI=1S/C48H74N6O11S/c1-33(2)29-38(45(59)51-37(44(49)58)30-35-23-17-15-18-24-35)52-47(61)43(34(3)55)54-42(57)28-22-14-12-10-8-6-5-7-9-11-13-21-27-41(56)50-40(32-66(4,64)65)46(60)53-39(48(62)63)31-36-25-19-16-20-26-36/h15-20,23-26,33-34,37-40,43,55H,5-14,21-22,27-32H2,1-4H3,(H2,49,58)(H,50,56)(H,51,59)(H,52,61)(H,53,60)(H,54,57)(H,62,63)/t34-,37+,38+,39+,40+,43?/m1/s1.

What are the key properties of (2S)-2-[[(2R)-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-methylsulfonylpropanoyl]amino]-3-phenylpropanoic acid?

(2S)-2-[[(2R)-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-methylsulfonylpropanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 943.22 g/mol, XLogP of 3.40, 34 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-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-methylsulfonylpropanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 11309075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).