4-[[1-[[2-[[2-[[2-[[1-[[1-[[1-[[1-[[1-[[1-amino-1-oxo-6-(4-propyltriazol-1-yl)hexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid

C56H75N15O21 — CID 175620377

About 4-[[1-[[2-[[2-[[2-[[1-[[1-[[1-[[1-[[1-[[1-amino-1-oxo-6-(4-propyltriazol-1-yl)hexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid

4-[[1-[[2-[[2-[[2-[[1-[[1-[[1-[[1-[[1-[[1-amino-1-oxo-6-(4-propyltriazol-1-yl)hexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid (PubChem CID 175620377) has the molecular formula C56H75N15O21 and a molecular weight of 1294.30 g/mol. Its IUPAC name is 4-[[1-[[2-[[2-[[2-[[1-[[1-[[1-[[1-[[1-[[1-amino-1-oxo-6-(4-propyltriazol-1-yl)hexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[1-[[2-[[2-[[2-[[1-[[1-[[1-[[1-[[1-[[1-amino-1-oxo-6-(4-propyltriazol-1-yl)hexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid
• PubChem CID: 175620377
• Molecular Formula: C56H75N15O21
• Molecular Weight: 1294.30 g/mol
• Exact Mass: 1293.53
• IUPAC Name: 4-[[1-[[2-[[2-[[2-[[1-[[1-[[1-[[1-[[1-[[1-amino-1-oxo-6-(4-propyltriazol-1-yl)hexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid
• SMILES: CCCc1cn(CCCCC(NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccccc2)NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)CNC(=O)CNC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC)C(N)=O)nn1
• InChI: InChI=1S/C56H75N15O21/c1-3-12-32-29-71(70-69-32)18-11-10-17-33(49(57)85)63-52(88)35(19-30-13-6-4-7-14-30)64-53(89)36(20-31-15-8-5-9-16-31)65-55(91)39(24-47(81)82)68-56(92)40(25-48(83)84)67-54(90)38(23-46(79)80)62-43(74)28-60-41(72)26-59-42(73)27-61-50(86)37(22-45(77)78)66-51(87)34(58-2)21-44(75)76/h4-9,13-16,29,33-40,58H,3,10-12,17-28H2,1-2H3,(H2,57,85)(H,59,73)(H,60,72)(H,61,86)(H,62,74)(H,63,88)(H,64,89)(H,65,91)(H,66,87)(H,67,90)(H,68,92)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)
• InChIKey: ZYMIWWNFXLJQEW-UHFFFAOYSA-N
• XLogP: -5.92
• TPSA: 563.33 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 20
• Rotatable Bonds: 43
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1294.30
LogP ≤ 5	-5.92
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[2-[[2-[[2-[[1-[[1-[[1-[[1-[[1-[[1-amino-1-oxo-6-(4-propyltriazol-1-yl)hexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid?

The IUPAC name of 4-[[1-[[2-[[2-[[2-[[1-[[1-[[1-[[1-[[1-[[1-amino-1-oxo-6-(4-propyltriazol-1-yl)hexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid (CID 175620377) is 4-[[1-[[2-[[2-[[2-[[1-[[1-[[1-[[1-[[1-[[1-amino-1-oxo-6-(4-propyltriazol-1-yl)hexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid.

What is the SMILES notation for 4-[[1-[[2-[[2-[[2-[[1-[[1-[[1-[[1-[[1-[[1-amino-1-oxo-6-(4-propyltriazol-1-yl)hexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid?

The canonical SMILES for 4-[[1-[[2-[[2-[[2-[[1-[[1-[[1-[[1-[[1-[[1-amino-1-oxo-6-(4-propyltriazol-1-yl)hexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid is CCCc1cn(CCCCC(NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccccc2)NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)CNC(=O)CNC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC)C(N)=O)nn1.

What is the InChIKey of 4-[[1-[[2-[[2-[[2-[[1-[[1-[[1-[[1-[[1-[[1-amino-1-oxo-6-(4-propyltriazol-1-yl)hexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid?

The InChIKey is ZYMIWWNFXLJQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H75N15O21/c1-3-12-32-29-71(70-69-32)18-11-10-17-33(49(57)85)63-52(88)35(19-30-13-6-4-7-14-30)64-53(89)36(20-31-15-8-5-9-16-31)65-55(91)39(24-47(81)82)68-56(92)40(25-48(83)84)67-54(90)38(23-46(79)80)62-43(74)28-60-41(72)26-59-42(73)27-61-50(86)37(22-45(77)78)66-51(87)34(58-2)21-44(75)76/h4-9,13-16,29,33-40,58H,3,10-12,17-28H2,1-2H3,(H2,57,85)(H,59,73)(H,60,72)(H,61,86)(H,62,74)(H,63,88)(H,64,89)(H,65,91)(H,66,87)(H,67,90)(H,68,92)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84).

What are the key properties of 4-[[1-[[2-[[2-[[2-[[1-[[1-[[1-[[1-[[1-[[1-amino-1-oxo-6-(4-propyltriazol-1-yl)hexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid?

4-[[1-[[2-[[2-[[2-[[1-[[1-[[1-[[1-[[1-[[1-amino-1-oxo-6-(4-propyltriazol-1-yl)hexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid has a molecular weight of 1294.30 g/mol, XLogP of -5.92, 43 rotatable bonds, 17 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[[2-[[2-[[2-[[1-[[1-[[1-[[1-[[1-[[1-amino-1-oxo-6-(4-propyltriazol-1-yl)hexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid is sourced from PubChem (CID 175620377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).