(2S)-2-[[(2S)-2-[[16-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-16-oxohexadecanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid

C45H69N5O7 — CID 5277559

About (2S)-2-[[(2S)-2-[[16-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-16-oxohexadecanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S)-2-[[16-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-16-oxohexadecanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid (PubChem CID 5277559) has the molecular formula C45H69N5O7 and a molecular weight of 792.08 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[16-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-16-oxohexadecanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[16-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-16-oxohexadecanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 5277559
• Molecular Formula: C45H69N5O7
• Molecular Weight: 792.08 g/mol
• Exact Mass: 791.52
• IUPAC Name: (2S)-2-[[(2S)-2-[[16-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-16-oxohexadecanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
• SMILES: CCC(C)[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
• InChI: InChI=1S/C45H69N5O7/c1-5-33(4)41(44(55)47-36(42(46)53)30-34-24-18-16-19-25-34)50-39(52)29-23-15-13-11-9-7-6-8-10-12-14-22-28-38(51)49-40(32(2)3)43(54)48-37(45(56)57)31-35-26-20-17-21-27-35/h16-21,24-27,32-33,36-37,40-41H,5-15,22-23,28-31H2,1-4H3,(H2,46,53)(H,47,55)(H,48,54)(H,49,51)(H,50,52)(H,56,57)/t33?,36-,37-,40-,41-/m0/s1
• InChIKey: GQXLVPHBYZEOHF-LRHBAODVSA-N
• XLogP: 6.14
• TPSA: 196.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 30
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	792.08
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

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)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-16-oxohexadecanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[16-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-16-oxohexadecanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid (CID 5277559) is (2S)-2-[[(2S)-2-[[16-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-16-oxohexadecanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid.

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

The canonical SMILES for (2S)-2-[[(2S)-2-[[16-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-16-oxohexadecanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid is CCC(C)[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.

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

The InChIKey is GQXLVPHBYZEOHF-LRHBAODVSA-N. The full InChI is InChI=1S/C45H69N5O7/c1-5-33(4)41(44(55)47-36(42(46)53)30-34-24-18-16-19-25-34)50-39(52)29-23-15-13-11-9-7-6-8-10-12-14-22-28-38(51)49-40(32(2)3)43(54)48-37(45(56)57)31-35-26-20-17-21-27-35/h16-21,24-27,32-33,36-37,40-41H,5-15,22-23,28-31H2,1-4H3,(H2,46,53)(H,47,55)(H,48,54)(H,49,51)(H,50,52)(H,56,57)/t33?,36-,37-,40-,41-/m0/s1.

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

(2S)-2-[[(2S)-2-[[16-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-16-oxohexadecanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 792.08 g/mol, XLogP of 6.14, 30 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[16-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-16-oxohexadecanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 5277559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).