3-[4-(4-methylpiperazine-1-carbonyl)oxyphenyl]-2-[[5-[(2-phenylphenyl)carbamoyl]-1,3-dioxolane-4-carbonyl]amino]propanoic acid

C32H34N4O8 — CID 11444816

IUPAC3-[4-(4-methylpiperazine-1-carbonyl)oxyphenyl]-2-[[5-[(2-phenylphenyl)carbamoyl]-1,3-dioxolane-4-carbonyl]amino]propanoic acid
SMILESCN1CCN(C(=O)Oc2ccc(CC(NC(=O)C3OCOC3C(=O)Nc3ccccc3-c3ccccc3)C(=O)O)cc2)CC1
InChIInChI=1S/C32H34N4O8/c1-35-15-17-36(18-16-35)32(41)44-23-13-11-21(12-14-23)19-26(31(39)40)34-30(38)28-27(42-20-43-28)29(37)33-25-10-6-5-9-24(25)22-7-3-2-4-8-22/h2-14,26-28H,15-20H2,1H3,(H,33,37)(H,34,38)(H,39,40)
InChIKeyZWXOWDGYJYRFDT-UHFFFAOYSA-N
MW602.64 g/mol
LogP2.59
Rot. Bonds9

About 3-[4-(4-methylpiperazine-1-carbonyl)oxyphenyl]-2-[[5-[(2-phenylphenyl)carbamoyl]-1,3-dioxolane-4-carbonyl]amino]propanoic acid

3-[4-(4-methylpiperazine-1-carbonyl)oxyphenyl]-2-[[5-[(2-phenylphenyl)carbamoyl]-1,3-dioxolane-4-carbonyl]amino]propanoic acid (PubChem CID 11444816) has the molecular formula C32H34N4O8 and a molecular weight of 602.64 g/mol. Its IUPAC name is 3-[4-(4-methylpiperazine-1-carbonyl)oxyphenyl]-2-[[5-[(2-phenylphenyl)carbamoyl]-1,3-dioxolane-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[4-(4-methylpiperazine-1-carbonyl)oxyphenyl]-2-[[5-[(2-phenylphenyl)carbamoyl]-1,3-dioxolane-4-carbonyl]amino]propanoic acid
PubChem CID11444816
Molecular FormulaC32H34N4O8
Molecular Weight602.64 g/mol
Exact Mass602.24
IUPAC Name3-[4-(4-methylpiperazine-1-carbonyl)oxyphenyl]-2-[[5-[(2-phenylphenyl)carbamoyl]-1,3-dioxolane-4-carbonyl]amino]propanoic acid
SMILESCN1CCN(C(=O)Oc2ccc(CC(NC(=O)C3OCOC3C(=O)Nc3ccccc3-c3ccccc3)C(=O)O)cc2)CC1
InChIInChI=1S/C32H34N4O8/c1-35-15-17-36(18-16-35)32(41)44-23-13-11-21(12-14-23)19-26(31(39)40)34-30(38)28-27(42-20-43-28)29(37)33-25-10-6-5-9-24(25)22-7-3-2-4-8-22/h2-14,26-28H,15-20H2,1H3,(H,33,37)(H,34,38)(H,39,40)
InChIKeyZWXOWDGYJYRFDT-UHFFFAOYSA-N
XLogP2.59
TPSA146.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.64
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methylpiperazine-1-carbonyl)oxyphenyl]-2-[[5-[(2-phenylphenyl)carbamoyl]-1,3-dioxolane-4-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[4-(4-methylpiperazine-1-carbonyl)oxyphenyl]-2-[[5-[(2-phenylphenyl)carbamoyl]-1,3-dioxolane-4-carbonyl]amino]propanoic acid (CID 11444816) is 3-[4-(4-methylpiperazine-1-carbonyl)oxyphenyl]-2-[[5-[(2-phenylphenyl)carbamoyl]-1,3-dioxolane-4-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[4-(4-methylpiperazine-1-carbonyl)oxyphenyl]-2-[[5-[(2-phenylphenyl)carbamoyl]-1,3-dioxolane-4-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[4-(4-methylpiperazine-1-carbonyl)oxyphenyl]-2-[[5-[(2-phenylphenyl)carbamoyl]-1,3-dioxolane-4-carbonyl]amino]propanoic acid is CN1CCN(C(=O)Oc2ccc(CC(NC(=O)C3OCOC3C(=O)Nc3ccccc3-c3ccccc3)C(=O)O)cc2)CC1.
What is the InChIKey of 3-[4-(4-methylpiperazine-1-carbonyl)oxyphenyl]-2-[[5-[(2-phenylphenyl)carbamoyl]-1,3-dioxolane-4-carbonyl]amino]propanoic acid?
The InChIKey is ZWXOWDGYJYRFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O8/c1-35-15-17-36(18-16-35)32(41)44-23-13-11-21(12-14-23)19-26(31(39)40)34-30(38)28-27(42-20-43-28)29(37)33-25-10-6-5-9-24(25)22-7-3-2-4-8-22/h2-14,26-28H,15-20H2,1H3,(H,33,37)(H,34,38)(H,39,40).
What are the key properties of 3-[4-(4-methylpiperazine-1-carbonyl)oxyphenyl]-2-[[5-[(2-phenylphenyl)carbamoyl]-1,3-dioxolane-4-carbonyl]amino]propanoic acid?
3-[4-(4-methylpiperazine-1-carbonyl)oxyphenyl]-2-[[5-[(2-phenylphenyl)carbamoyl]-1,3-dioxolane-4-carbonyl]amino]propanoic acid has a molecular weight of 602.64 g/mol, XLogP of 2.59, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methylpiperazine-1-carbonyl)oxyphenyl]-2-[[5-[(2-phenylphenyl)carbamoyl]-1,3-dioxolane-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 11444816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).