(2S)-2-[[(2S)-4-amino-2-[[16-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,16-dioxohexadecan-8-yl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid

C49H75N7O9S — CID 21149194

About (2S)-2-[[(2S)-4-amino-2-[[16-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,16-dioxohexadecan-8-yl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S)-4-amino-2-[[16-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,16-dioxohexadecan-8-yl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid (PubChem CID 21149194) has the molecular formula C49H75N7O9S and a molecular weight of 938.25 g/mol. Its IUPAC name is (2S)-2-[[(2S)-4-amino-2-[[16-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,16-dioxohexadecan-8-yl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-4-amino-2-[[16-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,16-dioxohexadecan-8-yl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 21149194
• Molecular Formula: C49H75N7O9S
• Molecular Weight: 938.25 g/mol
• Exact Mass: 937.53
• IUPAC Name: (2S)-2-[[(2S)-4-amino-2-[[16-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,16-dioxohexadecan-8-yl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
• SMILES: CSCC[C@H](NC(=O)CCCCCCCC(CCCCCCC=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
• InChI: InChI=1S/C49H75N7O9S/c1-34(2)30-40(47(62)54-39(45(51)60)31-35-20-12-10-13-21-35)55-46(61)38(27-29-66-3)53-44(59)26-18-8-4-6-16-24-37(25-17-7-5-9-19-28-57)52-41(33-43(50)58)48(63)56-42(49(64)65)32-36-22-14-11-15-23-36/h10-15,20-23,28,34,37-42,52H,4-9,16-19,24-27,29-33H2,1-3H3,(H2,50,58)(H2,51,60)(H,53,59)(H,54,62)(H,55,61)(H,56,63)(H,64,65)/t37?,38-,39-,40-,41-,42-/m0/s1
• InChIKey: GCAIFRTYMNAETJ-PBCXUVDDSA-N
• XLogP: 4.25
• TPSA: 268.98 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 37
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	938.25
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-4-amino-2-[[16-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,16-dioxohexadecan-8-yl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[(2S)-4-amino-2-[[16-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,16-dioxohexadecan-8-yl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid (CID 21149194) is (2S)-2-[[(2S)-4-amino-2-[[16-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,16-dioxohexadecan-8-yl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-4-amino-2-[[16-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,16-dioxohexadecan-8-yl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-4-amino-2-[[16-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,16-dioxohexadecan-8-yl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid is CSCC[C@H](NC(=O)CCCCCCCC(CCCCCCC=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.

What is the InChIKey of (2S)-2-[[(2S)-4-amino-2-[[16-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,16-dioxohexadecan-8-yl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is GCAIFRTYMNAETJ-PBCXUVDDSA-N. The full InChI is InChI=1S/C49H75N7O9S/c1-34(2)30-40(47(62)54-39(45(51)60)31-35-20-12-10-13-21-35)55-46(61)38(27-29-66-3)53-44(59)26-18-8-4-6-16-24-37(25-17-7-5-9-19-28-57)52-41(33-43(50)58)48(63)56-42(49(64)65)32-36-22-14-11-15-23-36/h10-15,20-23,28,34,37-42,52H,4-9,16-19,24-27,29-33H2,1-3H3,(H2,50,58)(H2,51,60)(H,53,59)(H,54,62)(H,55,61)(H,56,63)(H,64,65)/t37?,38-,39-,40-,41-,42-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-4-amino-2-[[16-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,16-dioxohexadecan-8-yl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid?

(2S)-2-[[(2S)-4-amino-2-[[16-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,16-dioxohexadecan-8-yl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 938.25 g/mol, XLogP of 4.25, 37 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-4-amino-2-[[16-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,16-dioxohexadecan-8-yl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 21149194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).