ethane;[1-[methyl-[4-methyl-1-[methyl-[4-methyl-1-[1-[methyl(4-methylpentan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]oxy-1-oxopentan-2-yl]carbamoyl]oxy-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] 2-[2-formyloxypropanoyl(methyl)amino]-4-methylpentanoate

C53H82N4O12 — CID 143920069

About ethane;[1-[methyl-[4-methyl-1-[methyl-[4-methyl-1-[1-[methyl(4-methylpentan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]oxy-1-oxopentan-2-yl]carbamoyl]oxy-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] 2-[2-formyloxypropanoyl(methyl)amino]-4-methylpentanoate

ethane;[1-[methyl-[4-methyl-1-[methyl-[4-methyl-1-[1-[methyl(4-methylpentan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]oxy-1-oxopentan-2-yl]carbamoyl]oxy-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] 2-[2-formyloxypropanoyl(methyl)amino]-4-methylpentanoate (PubChem CID 143920069) has the molecular formula C53H82N4O12 and a molecular weight of 967.25 g/mol. Its IUPAC name is ethane;[1-[methyl-[4-methyl-1-[methyl-[4-methyl-1-[1-[methyl(4-methylpentan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]oxy-1-oxopentan-2-yl]carbamoyl]oxy-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] 2-[2-formyloxypropanoyl(methyl)amino]-4-methylpentanoate.

Molecular Properties

• Compound Name: ethane;[1-[methyl-[4-methyl-1-[methyl-[4-methyl-1-[1-[methyl(4-methylpentan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]oxy-1-oxopentan-2-yl]carbamoyl]oxy-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] 2-[2-formyloxypropanoyl(methyl)amino]-4-methylpentanoate
• PubChem CID: 143920069
• Molecular Formula: C53H82N4O12
• Molecular Weight: 967.25 g/mol
• Exact Mass: 966.59
• IUPAC Name: ethane;[1-[methyl-[4-methyl-1-[methyl-[4-methyl-1-[1-[methyl(4-methylpentan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]oxy-1-oxopentan-2-yl]carbamoyl]oxy-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] 2-[2-formyloxypropanoyl(methyl)amino]-4-methylpentanoate
• SMILES: CC.CC(C)CC(C)N(C)C(=O)C(Cc1ccccc1)OC(=O)C(CC(C)C)N(C)C(=O)OC(=O)C(CC(C)C)N(C)C(=O)C(Cc1ccccc1)OC(=O)C(CC(C)C)N(C)C(=O)C(C)OC=O
• InChI: InChI=1S/C51H76N4O12.C2H6/c1-32(2)25-36(9)52(11)46(58)43(29-38-21-17-15-18-22-38)65-49(61)42(28-35(7)8)55(14)51(63)67-50(62)41(27-34(5)6)54(13)47(59)44(30-39-23-19-16-20-24-39)66-48(60)40(26-33(3)4)53(12)45(57)37(10)64-31-56;1-2/h15-24,31-37,40-44H,25-30H2,1-14H3;1-2H3
• InChIKey: WQFGXBLVZCAXQZ-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 186.44 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	967.25
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;[1-[methyl-[4-methyl-1-[methyl-[4-methyl-1-[1-[methyl(4-methylpentan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]oxy-1-oxopentan-2-yl]carbamoyl]oxy-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] 2-[2-formyloxypropanoyl(methyl)amino]-4-methylpentanoate?

The IUPAC name of ethane;[1-[methyl-[4-methyl-1-[methyl-[4-methyl-1-[1-[methyl(4-methylpentan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]oxy-1-oxopentan-2-yl]carbamoyl]oxy-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] 2-[2-formyloxypropanoyl(methyl)amino]-4-methylpentanoate (CID 143920069) is ethane;[1-[methyl-[4-methyl-1-[methyl-[4-methyl-1-[1-[methyl(4-methylpentan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]oxy-1-oxopentan-2-yl]carbamoyl]oxy-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] 2-[2-formyloxypropanoyl(methyl)amino]-4-methylpentanoate.

What is the SMILES notation for ethane;[1-[methyl-[4-methyl-1-[methyl-[4-methyl-1-[1-[methyl(4-methylpentan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]oxy-1-oxopentan-2-yl]carbamoyl]oxy-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] 2-[2-formyloxypropanoyl(methyl)amino]-4-methylpentanoate?

The canonical SMILES for ethane;[1-[methyl-[4-methyl-1-[methyl-[4-methyl-1-[1-[methyl(4-methylpentan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]oxy-1-oxopentan-2-yl]carbamoyl]oxy-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] 2-[2-formyloxypropanoyl(methyl)amino]-4-methylpentanoate is CC.CC(C)CC(C)N(C)C(=O)C(Cc1ccccc1)OC(=O)C(CC(C)C)N(C)C(=O)OC(=O)C(CC(C)C)N(C)C(=O)C(Cc1ccccc1)OC(=O)C(CC(C)C)N(C)C(=O)C(C)OC=O.

What is the InChIKey of ethane;[1-[methyl-[4-methyl-1-[methyl-[4-methyl-1-[1-[methyl(4-methylpentan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]oxy-1-oxopentan-2-yl]carbamoyl]oxy-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] 2-[2-formyloxypropanoyl(methyl)amino]-4-methylpentanoate?

The InChIKey is WQFGXBLVZCAXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H76N4O12.C2H6/c1-32(2)25-36(9)52(11)46(58)43(29-38-21-17-15-18-22-38)65-49(61)42(28-35(7)8)55(14)51(63)67-50(62)41(27-34(5)6)54(13)47(59)44(30-39-23-19-16-20-24-39)66-48(60)40(26-33(3)4)53(12)45(57)37(10)64-31-56;1-2/h15-24,31-37,40-44H,25-30H2,1-14H3;1-2H3.

What are the key properties of ethane;[1-[methyl-[4-methyl-1-[methyl-[4-methyl-1-[1-[methyl(4-methylpentan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]oxy-1-oxopentan-2-yl]carbamoyl]oxy-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] 2-[2-formyloxypropanoyl(methyl)amino]-4-methylpentanoate?

ethane;[1-[methyl-[4-methyl-1-[methyl-[4-methyl-1-[1-[methyl(4-methylpentan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]oxy-1-oxopentan-2-yl]carbamoyl]oxy-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] 2-[2-formyloxypropanoyl(methyl)amino]-4-methylpentanoate has a molecular weight of 967.25 g/mol, XLogP of 7.53, 26 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;[1-[methyl-[4-methyl-1-[methyl-[4-methyl-1-[1-[methyl(4-methylpentan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]oxy-1-oxopentan-2-yl]carbamoyl]oxy-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] 2-[2-formyloxypropanoyl(methyl)amino]-4-methylpentanoate is sourced from PubChem (CID 143920069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).