(2S)-2-[[(2S)-4-amino-2-[[16-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid

C45H68N6O8 — CID 11422977

About (2S)-2-[[(2S)-4-amino-2-[[16-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S)-4-amino-2-[[16-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid (PubChem CID 11422977) has the molecular formula C45H68N6O8 and a molecular weight of 821.07 g/mol. Its IUPAC name is (2S)-2-[[(2S)-4-amino-2-[[16-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-4-amino-2-[[16-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 11422977
• Molecular Formula: C45H68N6O8
• Molecular Weight: 821.07 g/mol
• Exact Mass: 820.51
• IUPAC Name: (2S)-2-[[(2S)-4-amino-2-[[16-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)N[C@@H](CCc1ccccc1)C(N)=O
• InChI: InChI=1S/C45H68N6O8/c1-3-32(2)41(44(57)49-35(42(47)55)29-28-33-22-16-14-17-23-33)51-40(54)27-21-13-11-9-7-5-4-6-8-10-12-20-26-39(53)48-36(31-38(46)52)43(56)50-37(45(58)59)30-34-24-18-15-19-25-34/h14-19,22-25,32,35-37,41H,3-13,20-21,26-31H2,1-2H3,(H2,46,52)(H2,47,55)(H,48,53)(H,49,57)(H,50,56)(H,51,54)(H,58,59)/t32-,35-,36-,37-,41-/m0/s1
• InChIKey: POJZCAJPCGUQJR-FZZSLVETSA-N
• XLogP: 4.75
• TPSA: 239.88 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 32
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.07
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

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)-4-amino-2-[[16-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[(2S)-4-amino-2-[[16-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid (CID 11422977) is (2S)-2-[[(2S)-4-amino-2-[[16-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-4-amino-2-[[16-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-4-amino-2-[[16-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid is CC[C@H](C)[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)N[C@@H](CCc1ccccc1)C(N)=O.

What is the InChIKey of (2S)-2-[[(2S)-4-amino-2-[[16-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is POJZCAJPCGUQJR-FZZSLVETSA-N. The full InChI is InChI=1S/C45H68N6O8/c1-3-32(2)41(44(57)49-35(42(47)55)29-28-33-22-16-14-17-23-33)51-40(54)27-21-13-11-9-7-5-4-6-8-10-12-20-26-39(53)48-36(31-38(46)52)43(56)50-37(45(58)59)30-34-24-18-15-19-25-34/h14-19,22-25,32,35-37,41H,3-13,20-21,26-31H2,1-2H3,(H2,46,52)(H2,47,55)(H,48,53)(H,49,57)(H,50,56)(H,51,54)(H,58,59)/t32-,35-,36-,37-,41-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-4-amino-2-[[16-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid?

(2S)-2-[[(2S)-4-amino-2-[[16-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 821.07 g/mol, XLogP of 4.75, 32 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-4-amino-2-[[16-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 11422977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).