(2S)-2-[[(2S)-2-[[9-[[(2S,3R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-9-oxononanoyl]amino]-3-(4-cyanophenyl)propanoyl]amino]-3-phenylpropanoic acid

C43H54N6O7 — CID 21158236

About (2S)-2-[[(2S)-2-[[9-[[(2S,3R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-9-oxononanoyl]amino]-3-(4-cyanophenyl)propanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S)-2-[[9-[[(2S,3R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-9-oxononanoyl]amino]-3-(4-cyanophenyl)propanoyl]amino]-3-phenylpropanoic acid (PubChem CID 21158236) has the molecular formula C43H54N6O7 and a molecular weight of 766.94 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[9-[[(2S,3R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-9-oxononanoyl]amino]-3-(4-cyanophenyl)propanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[9-[[(2S,3R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-9-oxononanoyl]amino]-3-(4-cyanophenyl)propanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 21158236
• Molecular Formula: C43H54N6O7
• Molecular Weight: 766.94 g/mol
• Exact Mass: 766.41
• IUPAC Name: (2S)-2-[[(2S)-2-[[9-[[(2S,3R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-9-oxononanoyl]amino]-3-(4-cyanophenyl)propanoyl]amino]-3-phenylpropanoic acid
• SMILES: CC[C@@H](C)[C@H](NC(=O)CCCCCCCC(=O)N[C@@H](Cc1ccc(C#N)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
• InChI: InChI=1S/C43H54N6O7/c1-3-29(2)39(42(54)47-34(40(45)52)25-30-15-9-7-10-16-30)49-38(51)20-14-6-4-5-13-19-37(50)46-35(26-32-21-23-33(28-44)24-22-32)41(53)48-36(43(55)56)27-31-17-11-8-12-18-31/h7-12,15-18,21-24,29,34-36,39H,3-6,13-14,19-20,25-27H2,1-2H3,(H2,45,52)(H,46,50)(H,47,54)(H,48,53)(H,49,51)(H,55,56)/t29-,34+,35+,36+,39+/m1/s1
• InChIKey: OVKKPPXWBTWARM-FFIMYMQHSA-N
• XLogP: 3.87
• TPSA: 220.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 24
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.94
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	6
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)-2-[[9-[[(2S,3R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-9-oxononanoyl]amino]-3-(4-cyanophenyl)propanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[9-[[(2S,3R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-9-oxononanoyl]amino]-3-(4-cyanophenyl)propanoyl]amino]-3-phenylpropanoic acid (CID 21158236) is (2S)-2-[[(2S)-2-[[9-[[(2S,3R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-9-oxononanoyl]amino]-3-(4-cyanophenyl)propanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[9-[[(2S,3R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-9-oxononanoyl]amino]-3-(4-cyanophenyl)propanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[9-[[(2S,3R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-9-oxononanoyl]amino]-3-(4-cyanophenyl)propanoyl]amino]-3-phenylpropanoic acid is CC[C@@H](C)[C@H](NC(=O)CCCCCCCC(=O)N[C@@H](Cc1ccc(C#N)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[9-[[(2S,3R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-9-oxononanoyl]amino]-3-(4-cyanophenyl)propanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is OVKKPPXWBTWARM-FFIMYMQHSA-N. The full InChI is InChI=1S/C43H54N6O7/c1-3-29(2)39(42(54)47-34(40(45)52)25-30-15-9-7-10-16-30)49-38(51)20-14-6-4-5-13-19-37(50)46-35(26-32-21-23-33(28-44)24-22-32)41(53)48-36(43(55)56)27-31-17-11-8-12-18-31/h7-12,15-18,21-24,29,34-36,39H,3-6,13-14,19-20,25-27H2,1-2H3,(H2,45,52)(H,46,50)(H,47,54)(H,48,53)(H,49,51)(H,55,56)/t29-,34+,35+,36+,39+/m1/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[9-[[(2S,3R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-9-oxononanoyl]amino]-3-(4-cyanophenyl)propanoyl]amino]-3-phenylpropanoic acid?

(2S)-2-[[(2S)-2-[[9-[[(2S,3R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-9-oxononanoyl]amino]-3-(4-cyanophenyl)propanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 766.94 g/mol, XLogP of 3.87, 24 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[9-[[(2S,3R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-9-oxononanoyl]amino]-3-(4-cyanophenyl)propanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 21158236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).