[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

C51H76N4O12 — CID 143920070

IUPAC[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
SMILESCC(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
InChIInChI=1S/C51H76N4O12/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/h15-24,31-37,40-44H,25-30H2,1-14H3
InChIKeyFOEXRDRUQRHIOW-UHFFFAOYSA-N
MW937.18 g/mol
LogP6.51
Rot. Bonds26

About [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

[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 143920070) has the molecular formula C51H76N4O12 and a molecular weight of 937.18 g/mol. Its IUPAC name is [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[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 CID143920070
Molecular FormulaC51H76N4O12
Molecular Weight937.18 g/mol
Exact Mass936.55
IUPAC Name[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
SMILESCC(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
InChIInChI=1S/C51H76N4O12/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/h15-24,31-37,40-44H,25-30H2,1-14H3
InChIKeyFOEXRDRUQRHIOW-UHFFFAOYSA-N
XLogP6.51
TPSA186.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500937.18
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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'}

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Frequently Asked Questions

What is the IUPAC name of [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 [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 143920070) is [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 [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 [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(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 [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 FOEXRDRUQRHIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H76N4O12/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/h15-24,31-37,40-44H,25-30H2,1-14H3.
What are the key properties of [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?
[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 937.18 g/mol, XLogP of 6.51, 26 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [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 143920070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).