[2-[2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]acetyl] 2-[2-[[4-(3-methylbutanoylamino)phenyl]methyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]acetate

C50H52N8O5 — CID 90717171

IUPAC[2-[2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]acetyl] 2-[2-[[4-(3-methylbutanoylamino)phenyl]methyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]acetate
SMILESCC(C)CC(=O)Nc1ccc(Cc2ncc(CC(=O)OC(=O)Cc3cnc(Cc4ccc(NC(=O)c5ccc6ccccc6c5)cc4)nc3N3CCCC3)c(N3CCCC3)n2)cc1
InChIInChI=1S/C50H52N8O5/c1-33(2)25-45(59)53-41-17-11-34(12-18-41)26-43-51-31-39(48(55-43)57-21-5-6-22-57)29-46(60)63-47(61)30-40-32-52-44(56-49(40)58-23-7-8-24-58)27-35-13-19-42(20-14-35)54-50(62)38-16-15-36-9-3-4-10-37(36)28-38/h3-4,9-20,28,31-33H,5-8,21-27,29-30H2,1-2H3,(H,53,59)(H,54,62)
InChIKeyZZCULJXJVRHFHR-UHFFFAOYSA-N
MW845.02 g/mol
LogP7.89
Rot. Bonds15

About [2-[2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]acetyl] 2-[2-[[4-(3-methylbutanoylamino)phenyl]methyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]acetate

[2-[2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]acetyl] 2-[2-[[4-(3-methylbutanoylamino)phenyl]methyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]acetate (PubChem CID 90717171) has the molecular formula C50H52N8O5 and a molecular weight of 845.02 g/mol. Its IUPAC name is [2-[2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]acetyl] 2-[2-[[4-(3-methylbutanoylamino)phenyl]methyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]acetate.

Molecular Properties

Compound Name[2-[2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]acetyl] 2-[2-[[4-(3-methylbutanoylamino)phenyl]methyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]acetate
PubChem CID90717171
Molecular FormulaC50H52N8O5
Molecular Weight845.02 g/mol
Exact Mass844.41
IUPAC Name[2-[2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]acetyl] 2-[2-[[4-(3-methylbutanoylamino)phenyl]methyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]acetate
SMILESCC(C)CC(=O)Nc1ccc(Cc2ncc(CC(=O)OC(=O)Cc3cnc(Cc4ccc(NC(=O)c5ccc6ccccc6c5)cc4)nc3N3CCCC3)c(N3CCCC3)n2)cc1
InChIInChI=1S/C50H52N8O5/c1-33(2)25-45(59)53-41-17-11-34(12-18-41)26-43-51-31-39(48(55-43)57-21-5-6-22-57)29-46(60)63-47(61)30-40-32-52-44(56-49(40)58-23-7-8-24-58)27-35-13-19-42(20-14-35)54-50(62)38-16-15-36-9-3-4-10-37(36)28-38/h3-4,9-20,28,31-33H,5-8,21-27,29-30H2,1-2H3,(H,53,59)(H,54,62)
InChIKeyZZCULJXJVRHFHR-UHFFFAOYSA-N
XLogP7.89
TPSA159.61 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500845.02
LogP ≤ 57.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]acetyl] 2-[2-[[4-(3-methylbutanoylamino)phenyl]methyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]acetate?
The IUPAC name of [2-[2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]acetyl] 2-[2-[[4-(3-methylbutanoylamino)phenyl]methyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]acetate (CID 90717171) is [2-[2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]acetyl] 2-[2-[[4-(3-methylbutanoylamino)phenyl]methyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]acetate.
What is the SMILES notation for [2-[2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]acetyl] 2-[2-[[4-(3-methylbutanoylamino)phenyl]methyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]acetate?
The canonical SMILES for [2-[2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]acetyl] 2-[2-[[4-(3-methylbutanoylamino)phenyl]methyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]acetate is CC(C)CC(=O)Nc1ccc(Cc2ncc(CC(=O)OC(=O)Cc3cnc(Cc4ccc(NC(=O)c5ccc6ccccc6c5)cc4)nc3N3CCCC3)c(N3CCCC3)n2)cc1.
What is the InChIKey of [2-[2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]acetyl] 2-[2-[[4-(3-methylbutanoylamino)phenyl]methyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]acetate?
The InChIKey is ZZCULJXJVRHFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H52N8O5/c1-33(2)25-45(59)53-41-17-11-34(12-18-41)26-43-51-31-39(48(55-43)57-21-5-6-22-57)29-46(60)63-47(61)30-40-32-52-44(56-49(40)58-23-7-8-24-58)27-35-13-19-42(20-14-35)54-50(62)38-16-15-36-9-3-4-10-37(36)28-38/h3-4,9-20,28,31-33H,5-8,21-27,29-30H2,1-2H3,(H,53,59)(H,54,62).
What are the key properties of [2-[2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]acetyl] 2-[2-[[4-(3-methylbutanoylamino)phenyl]methyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]acetate?
[2-[2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]acetyl] 2-[2-[[4-(3-methylbutanoylamino)phenyl]methyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]acetate has a molecular weight of 845.02 g/mol, XLogP of 7.89, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]acetyl] 2-[2-[[4-(3-methylbutanoylamino)phenyl]methyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]acetate is sourced from PubChem (CID 90717171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).