(2S)-2-[[(2S)-4-amino-2-[[9-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]amino]-9-oxononanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid

C40H48F2N6O8 — CID 21158205

About (2S)-2-[[(2S)-4-amino-2-[[9-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]amino]-9-oxononanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S)-4-amino-2-[[9-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]amino]-9-oxononanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid (PubChem CID 21158205) has the molecular formula C40H48F2N6O8 and a molecular weight of 778.85 g/mol. Its IUPAC name is (2S)-2-[[(2S)-4-amino-2-[[9-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]amino]-9-oxononanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-4-amino-2-[[9-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]amino]-9-oxononanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 21158205
• Molecular Formula: C40H48F2N6O8
• Molecular Weight: 778.85 g/mol
• Exact Mass: 778.35
• IUPAC Name: (2S)-2-[[(2S)-4-amino-2-[[9-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]amino]-9-oxononanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
• SMILES: NC(=O)C[C@H](NC(=O)CCCCCCCC(=O)N[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C40H48F2N6O8/c41-28-19-18-27(20-29(28)42)23-31(38(53)47-30(37(44)52)21-25-12-6-4-7-13-25)45-35(50)16-10-2-1-3-11-17-36(51)46-32(24-34(43)49)39(54)48-33(40(55)56)22-26-14-8-5-9-15-26/h4-9,12-15,18-20,30-33H,1-3,10-11,16-17,21-24H2,(H2,43,49)(H2,44,52)(H,45,50)(H,46,51)(H,47,53)(H,48,54)(H,55,56)/t30-,31-,32-,33-/m0/s1
• InChIKey: MTTLACKWUNYNSF-YRCZKMHPSA-N
• XLogP: 2.11
• TPSA: 239.88 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 24
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.85
LogP ≤ 5	2.11
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-[[9-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]amino]-9-oxononanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[(2S)-4-amino-2-[[9-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]amino]-9-oxononanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid (CID 21158205) is (2S)-2-[[(2S)-4-amino-2-[[9-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]amino]-9-oxononanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-4-amino-2-[[9-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]amino]-9-oxononanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-4-amino-2-[[9-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]amino]-9-oxononanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid is NC(=O)C[C@H](NC(=O)CCCCCCCC(=O)N[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-4-amino-2-[[9-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]amino]-9-oxononanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is MTTLACKWUNYNSF-YRCZKMHPSA-N. The full InChI is InChI=1S/C40H48F2N6O8/c41-28-19-18-27(20-29(28)42)23-31(38(53)47-30(37(44)52)21-25-12-6-4-7-13-25)45-35(50)16-10-2-1-3-11-17-36(51)46-32(24-34(43)49)39(54)48-33(40(55)56)22-26-14-8-5-9-15-26/h4-9,12-15,18-20,30-33H,1-3,10-11,16-17,21-24H2,(H2,43,49)(H2,44,52)(H,45,50)(H,46,51)(H,47,53)(H,48,54)(H,55,56)/t30-,31-,32-,33-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-4-amino-2-[[9-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]amino]-9-oxononanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid?

(2S)-2-[[(2S)-4-amino-2-[[9-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]amino]-9-oxononanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 778.85 g/mol, XLogP of 2.11, 24 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-[[9-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]amino]-9-oxononanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 21158205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).