2-[(2-acetamidoacetyl)amino]-N-[(2S)-4-amino-1-[[1-[[2-[[(2S)-1-[(1-amino-1,5-dioxopentan-2-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]-5-(methylamino)pentanamide

C41H57N11O9 — CID 126763370

About 2-[(2-acetamidoacetyl)amino]-N-[(2S)-4-amino-1-[[1-[[2-[[(2S)-1-[(1-amino-1,5-dioxopentan-2-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]-5-(methylamino)pentanamide

2-[(2-acetamidoacetyl)amino]-N-[(2S)-4-amino-1-[[1-[[2-[[(2S)-1-[(1-amino-1,5-dioxopentan-2-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]-5-(methylamino)pentanamide (PubChem CID 126763370) has the molecular formula C41H57N11O9 and a molecular weight of 847.97 g/mol. Its IUPAC name is 2-[(2-acetamidoacetyl)amino]-N-[(2S)-4-amino-1-[[1-[[2-[[(2S)-1-[(1-amino-1,5-dioxopentan-2-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]-5-(methylamino)pentanamide.

Molecular Properties

• Compound Name: 2-[(2-acetamidoacetyl)amino]-N-[(2S)-4-amino-1-[[1-[[2-[[(2S)-1-[(1-amino-1,5-dioxopentan-2-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]-5-(methylamino)pentanamide
• PubChem CID: 126763370
• Molecular Formula: C41H57N11O9
• Molecular Weight: 847.97 g/mol
• Exact Mass: 847.43
• IUPAC Name: 2-[(2-acetamidoacetyl)amino]-N-[(2S)-4-amino-1-[[1-[[2-[[(2S)-1-[(1-amino-1,5-dioxopentan-2-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]-5-(methylamino)pentanamide
• SMILES: CNCCCC(NC(=O)CNC(C)=O)C(=O)N[C@@H](CCN)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC(CCC=O)C(N)=O
• InChI: InChI=1S/C41H57N11O9/c1-25(54)45-23-35(55)48-31(14-8-18-44-2)39(59)51-32(16-17-42)40(60)52-33(20-26-10-4-3-5-11-26)38(58)47-24-36(56)49-34(41(61)50-30(37(43)57)15-9-19-53)21-27-22-46-29-13-7-6-12-28(27)29/h3-7,10-13,19,22,30-34,44,46H,8-9,14-18,20-21,23-24,42H2,1-2H3,(H2,43,57)(H,45,54)(H,47,58)(H,48,55)(H,49,56)(H,50,61)(H,51,59)(H,52,60)/t30?,31?,32-,33?,34-/m0/s1
• InChIKey: ATNJDOXSVMYBGZ-OWBQBEALSA-N
• XLogP: -2.56
• TPSA: 317.70 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 27
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	847.97
LogP ≤ 5	-2.56
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2-acetamidoacetyl)amino]-N-[(2S)-4-amino-1-[[1-[[2-[[(2S)-1-[(1-amino-1,5-dioxopentan-2-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]-5-(methylamino)pentanamide?

The IUPAC name of 2-[(2-acetamidoacetyl)amino]-N-[(2S)-4-amino-1-[[1-[[2-[[(2S)-1-[(1-amino-1,5-dioxopentan-2-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]-5-(methylamino)pentanamide (CID 126763370) is 2-[(2-acetamidoacetyl)amino]-N-[(2S)-4-amino-1-[[1-[[2-[[(2S)-1-[(1-amino-1,5-dioxopentan-2-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]-5-(methylamino)pentanamide.

What is the SMILES notation for 2-[(2-acetamidoacetyl)amino]-N-[(2S)-4-amino-1-[[1-[[2-[[(2S)-1-[(1-amino-1,5-dioxopentan-2-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]-5-(methylamino)pentanamide?

The canonical SMILES for 2-[(2-acetamidoacetyl)amino]-N-[(2S)-4-amino-1-[[1-[[2-[[(2S)-1-[(1-amino-1,5-dioxopentan-2-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]-5-(methylamino)pentanamide is CNCCCC(NC(=O)CNC(C)=O)C(=O)N[C@@H](CCN)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC(CCC=O)C(N)=O.

What is the InChIKey of 2-[(2-acetamidoacetyl)amino]-N-[(2S)-4-amino-1-[[1-[[2-[[(2S)-1-[(1-amino-1,5-dioxopentan-2-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]-5-(methylamino)pentanamide?

The InChIKey is ATNJDOXSVMYBGZ-OWBQBEALSA-N. The full InChI is InChI=1S/C41H57N11O9/c1-25(54)45-23-35(55)48-31(14-8-18-44-2)39(59)51-32(16-17-42)40(60)52-33(20-26-10-4-3-5-11-26)38(58)47-24-36(56)49-34(41(61)50-30(37(43)57)15-9-19-53)21-27-22-46-29-13-7-6-12-28(27)29/h3-7,10-13,19,22,30-34,44,46H,8-9,14-18,20-21,23-24,42H2,1-2H3,(H2,43,57)(H,45,54)(H,47,58)(H,48,55)(H,49,56)(H,50,61)(H,51,59)(H,52,60)/t30?,31?,32-,33?,34-/m0/s1.

What are the key properties of 2-[(2-acetamidoacetyl)amino]-N-[(2S)-4-amino-1-[[1-[[2-[[(2S)-1-[(1-amino-1,5-dioxopentan-2-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]-5-(methylamino)pentanamide?

2-[(2-acetamidoacetyl)amino]-N-[(2S)-4-amino-1-[[1-[[2-[[(2S)-1-[(1-amino-1,5-dioxopentan-2-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]-5-(methylamino)pentanamide has a molecular weight of 847.97 g/mol, XLogP of -2.56, 27 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-acetamidoacetyl)amino]-N-[(2S)-4-amino-1-[[1-[[2-[[(2S)-1-[(1-amino-1,5-dioxopentan-2-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]-5-(methylamino)pentanamide is sourced from PubChem (CID 126763370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).