(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]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoic acid

C49H76N6O9S — CID 11205304

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]-4-methylsulfanylbutanoyl]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]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoic acid (PubChem CID 11205304) has the molecular formula C49H76N6O9S and a molecular weight of 925.25 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]-4-methylsulfanylbutanoyl]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]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 11205304
• Molecular Formula: C49H76N6O9S
• Molecular Weight: 925.25 g/mol
• Exact Mass: 924.54
• 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]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoic acid
• SMILES: CSCC[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C49H76N6O9S/c1-34(2)31-40(47(61)52-39(45(50)59)32-36-23-17-15-18-24-36)53-48(62)44(35(3)56)55-43(58)28-22-14-12-10-8-6-5-7-9-11-13-21-27-42(57)51-38(29-30-65-4)46(60)54-41(49(63)64)33-37-25-19-16-20-26-37/h15-20,23-26,34-35,38-41,44,56H,5-14,21-22,27-33H2,1-4H3,(H2,50,59)(H,51,57)(H,52,61)(H,53,62)(H,54,60)(H,55,58)(H,63,64)/t35-,38+,39+,40+,41+,44+/m1/s1
• InChIKey: PAZMCIVZKGFBCX-NMFRJUBBSA-N
• XLogP: 5.11
• TPSA: 246.12 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 35
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	925.25
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	8
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]-4-methylsulfanylbutanoyl]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]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoic acid (CID 11205304) 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]-4-methylsulfanylbutanoyl]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]-4-methylsulfanylbutanoyl]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]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoic acid is CSCC[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)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]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is PAZMCIVZKGFBCX-NMFRJUBBSA-N. The full InChI is InChI=1S/C49H76N6O9S/c1-34(2)31-40(47(61)52-39(45(50)59)32-36-23-17-15-18-24-36)53-48(62)44(35(3)56)55-43(58)28-22-14-12-10-8-6-5-7-9-11-13-21-27-42(57)51-38(29-30-65-4)46(60)54-41(49(63)64)33-37-25-19-16-20-26-37/h15-20,23-26,34-35,38-41,44,56H,5-14,21-22,27-33H2,1-4H3,(H2,50,59)(H,51,57)(H,52,61)(H,53,62)(H,54,60)(H,55,58)(H,63,64)/t35-,38+,39+,40+,41+,44+/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]-4-methylsulfanylbutanoyl]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]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 925.25 g/mol, XLogP of 5.11, 35 rotatable bonds, 8 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]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 11205304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).