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

C45H65N7O8 — CID 11457135

About (2S)-2-[[(2S)-4-amino-2-[[16-[[(2S,3S)-1-[[(2S)-1-amino-3-(4-cyanophenyl)-1-oxopropan-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-3-(4-cyanophenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid (PubChem CID 11457135) has the molecular formula C45H65N7O8 and a molecular weight of 832.06 g/mol. Its IUPAC name is (2S)-2-[[(2S)-4-amino-2-[[16-[[(2S,3S)-1-[[(2S)-1-amino-3-(4-cyanophenyl)-1-oxopropan-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-3-(4-cyanophenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 11457135
• Molecular Formula: C45H65N7O8
• Molecular Weight: 832.06 g/mol
• Exact Mass: 831.49
• IUPAC Name: (2S)-2-[[(2S)-4-amino-2-[[16-[[(2S,3S)-1-[[(2S)-1-amino-3-(4-cyanophenyl)-1-oxopropan-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](Cc1ccc(C#N)cc1)C(N)=O
• InChI: InChI=1S/C45H65N7O8/c1-3-31(2)41(44(58)50-35(42(48)56)27-33-23-25-34(30-46)26-24-33)52-40(55)22-18-13-11-9-7-5-4-6-8-10-12-17-21-39(54)49-36(29-38(47)53)43(57)51-37(45(59)60)28-32-19-15-14-16-20-32/h14-16,19-20,23-26,31,35-37,41H,3-13,17-18,21-22,27-29H2,1-2H3,(H2,47,53)(H2,48,56)(H,49,54)(H,50,58)(H,51,57)(H,52,55)(H,59,60)/t31-,35-,36-,37-,41-/m0/s1
• InChIKey: XRUKRVREXHJCHA-DEIORIFXSA-N
• XLogP: 4.24
• TPSA: 263.67 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 31
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.06
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

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-3-(4-cyanophenyl)-1-oxopropan-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-3-(4-cyanophenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid (CID 11457135) is (2S)-2-[[(2S)-4-amino-2-[[16-[[(2S,3S)-1-[[(2S)-1-amino-3-(4-cyanophenyl)-1-oxopropan-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-3-(4-cyanophenyl)-1-oxopropan-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-3-(4-cyanophenyl)-1-oxopropan-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](Cc1ccc(C#N)cc1)C(N)=O.

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

The InChIKey is XRUKRVREXHJCHA-DEIORIFXSA-N. The full InChI is InChI=1S/C45H65N7O8/c1-3-31(2)41(44(58)50-35(42(48)56)27-33-23-25-34(30-46)26-24-33)52-40(55)22-18-13-11-9-7-5-4-6-8-10-12-17-21-39(54)49-36(29-38(47)53)43(57)51-37(45(59)60)28-32-19-15-14-16-20-32/h14-16,19-20,23-26,31,35-37,41H,3-13,17-18,21-22,27-29H2,1-2H3,(H2,47,53)(H2,48,56)(H,49,54)(H,50,58)(H,51,57)(H,52,55)(H,59,60)/t31-,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-3-(4-cyanophenyl)-1-oxopropan-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-3-(4-cyanophenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 832.06 g/mol, XLogP of 4.24, 31 rotatable bonds, 7 hydrogen bond donors, and 8 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-3-(4-cyanophenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 11457135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).