tert-butyl 3-[2-[2-[[2-(4-chlorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]ethoxy]ethoxy]propanoate

C32H46ClN5O6 — CID 155195424

IUPACtert-butyl 3-[2-[2-[[2-(4-chlorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]ethoxy]ethoxy]propanoate
SMILESC[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)C(CNCCOCCOCCC(=O)OC(C)(C)C)c4ccc(Cl)cc4)CC3)c21
InChIInChI=1S/C32H46ClN5O6/c1-22-19-26(39)29-28(22)30(36-21-35-29)37-11-13-38(14-12-37)31(41)25(23-5-7-24(33)8-6-23)20-34-10-16-43-18-17-42-15-9-27(40)44-32(2,3)4/h5-8,21-22,25-26,34,39H,9-20H2,1-4H3/t22-,25?,26-/m1/s1
InChIKeyFBKULSYFPIKVSB-ROJAKFQKSA-N
MW632.20 g/mol
LogP3.46
Rot. Bonds14

About tert-butyl 3-[2-[2-[[2-(4-chlorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]ethoxy]ethoxy]propanoate

tert-butyl 3-[2-[2-[[2-(4-chlorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]ethoxy]ethoxy]propanoate (PubChem CID 155195424) has the molecular formula C32H46ClN5O6 and a molecular weight of 632.20 g/mol. Its IUPAC name is tert-butyl 3-[2-[2-[[2-(4-chlorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]ethoxy]ethoxy]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-[2-[[2-(4-chlorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]ethoxy]ethoxy]propanoate
PubChem CID155195424
Molecular FormulaC32H46ClN5O6
Molecular Weight632.20 g/mol
Exact Mass631.31
IUPAC Nametert-butyl 3-[2-[2-[[2-(4-chlorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]ethoxy]ethoxy]propanoate
SMILESC[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)C(CNCCOCCOCCC(=O)OC(C)(C)C)c4ccc(Cl)cc4)CC3)c21
InChIInChI=1S/C32H46ClN5O6/c1-22-19-26(39)29-28(22)30(36-21-35-29)37-11-13-38(14-12-37)31(41)25(23-5-7-24(33)8-6-23)20-34-10-16-43-18-17-42-15-9-27(40)44-32(2,3)4/h5-8,21-22,25-26,34,39H,9-20H2,1-4H3/t22-,25?,26-/m1/s1
InChIKeyFBKULSYFPIKVSB-ROJAKFQKSA-N
XLogP3.46
TPSA126.35 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.20
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[2-[2-[[2-(4-chlorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]ethoxy]ethoxy]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[2-[[2-(4-chlorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]ethoxy]ethoxy]propanoate?
The IUPAC name of tert-butyl 3-[2-[2-[[2-(4-chlorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]ethoxy]ethoxy]propanoate (CID 155195424) is tert-butyl 3-[2-[2-[[2-(4-chlorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]ethoxy]ethoxy]propanoate.
What is the SMILES notation for tert-butyl 3-[2-[2-[[2-(4-chlorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]ethoxy]ethoxy]propanoate?
The canonical SMILES for tert-butyl 3-[2-[2-[[2-(4-chlorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]ethoxy]ethoxy]propanoate is C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)C(CNCCOCCOCCC(=O)OC(C)(C)C)c4ccc(Cl)cc4)CC3)c21.
What is the InChIKey of tert-butyl 3-[2-[2-[[2-(4-chlorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]ethoxy]ethoxy]propanoate?
The InChIKey is FBKULSYFPIKVSB-ROJAKFQKSA-N. The full InChI is InChI=1S/C32H46ClN5O6/c1-22-19-26(39)29-28(22)30(36-21-35-29)37-11-13-38(14-12-37)31(41)25(23-5-7-24(33)8-6-23)20-34-10-16-43-18-17-42-15-9-27(40)44-32(2,3)4/h5-8,21-22,25-26,34,39H,9-20H2,1-4H3/t22-,25?,26-/m1/s1.
What are the key properties of tert-butyl 3-[2-[2-[[2-(4-chlorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]ethoxy]ethoxy]propanoate?
tert-butyl 3-[2-[2-[[2-(4-chlorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]ethoxy]ethoxy]propanoate has a molecular weight of 632.20 g/mol, XLogP of 3.46, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[2-[[2-(4-chlorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]amino]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 155195424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).