tert-butyl (5S)-5-[(1S)-1-(4-chlorophenyl)-2-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl]-2,2-dimethylpyrrolidine-1-carboxylate

C32H43ClN4O3 — CID 67436379

IUPACtert-butyl (5S)-5-[(1S)-1-(4-chlorophenyl)-2-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl]-2,2-dimethylpyrrolidine-1-carboxylate
SMILESC[C@@H]1CCc2ncnc(C3CCN(C(=O)[C@@H](c4ccc(Cl)cc4)[C@@H]4CCC(C)(C)N4C(=O)OC(C)(C)C)CC3)c21
InChIInChI=1S/C32H43ClN4O3/c1-20-7-12-24-26(20)28(35-19-34-24)22-14-17-36(18-15-22)29(38)27(21-8-10-23(33)11-9-21)25-13-16-32(5,6)37(25)30(39)40-31(2,3)4/h8-11,19-20,22,25,27H,7,12-18H2,1-6H3/t20-,25+,27+/m1/s1
InChIKeyPTRPUHSJXDNTNR-RAHIQWLESA-N
MW567.17 g/mol
LogP6.85
Rot. Bonds4

About tert-butyl (5S)-5-[(1S)-1-(4-chlorophenyl)-2-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl]-2,2-dimethylpyrrolidine-1-carboxylate

tert-butyl (5S)-5-[(1S)-1-(4-chlorophenyl)-2-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl]-2,2-dimethylpyrrolidine-1-carboxylate (PubChem CID 67436379) has the molecular formula C32H43ClN4O3 and a molecular weight of 567.17 g/mol. Its IUPAC name is tert-butyl (5S)-5-[(1S)-1-(4-chlorophenyl)-2-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl]-2,2-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (5S)-5-[(1S)-1-(4-chlorophenyl)-2-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl]-2,2-dimethylpyrrolidine-1-carboxylate
PubChem CID67436379
Molecular FormulaC32H43ClN4O3
Molecular Weight567.17 g/mol
Exact Mass566.30
IUPAC Nametert-butyl (5S)-5-[(1S)-1-(4-chlorophenyl)-2-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl]-2,2-dimethylpyrrolidine-1-carboxylate
SMILESC[C@@H]1CCc2ncnc(C3CCN(C(=O)[C@@H](c4ccc(Cl)cc4)[C@@H]4CCC(C)(C)N4C(=O)OC(C)(C)C)CC3)c21
InChIInChI=1S/C32H43ClN4O3/c1-20-7-12-24-26(20)28(35-19-34-24)22-14-17-36(18-15-22)29(38)27(21-8-10-23(33)11-9-21)25-13-16-32(5,6)37(25)30(39)40-31(2,3)4/h8-11,19-20,22,25,27H,7,12-18H2,1-6H3/t20-,25+,27+/m1/s1
InChIKeyPTRPUHSJXDNTNR-RAHIQWLESA-N
XLogP6.85
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.17
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (5S)-5-[(1S)-1-(4-chlorophenyl)-2-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl]-2,2-dimethylpyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-5-[(1S)-1-(4-chlorophenyl)-2-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl]-2,2-dimethylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (5S)-5-[(1S)-1-(4-chlorophenyl)-2-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl]-2,2-dimethylpyrrolidine-1-carboxylate (CID 67436379) is tert-butyl (5S)-5-[(1S)-1-(4-chlorophenyl)-2-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl]-2,2-dimethylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (5S)-5-[(1S)-1-(4-chlorophenyl)-2-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl]-2,2-dimethylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (5S)-5-[(1S)-1-(4-chlorophenyl)-2-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl]-2,2-dimethylpyrrolidine-1-carboxylate is C[C@@H]1CCc2ncnc(C3CCN(C(=O)[C@@H](c4ccc(Cl)cc4)[C@@H]4CCC(C)(C)N4C(=O)OC(C)(C)C)CC3)c21.
What is the InChIKey of tert-butyl (5S)-5-[(1S)-1-(4-chlorophenyl)-2-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl]-2,2-dimethylpyrrolidine-1-carboxylate?
The InChIKey is PTRPUHSJXDNTNR-RAHIQWLESA-N. The full InChI is InChI=1S/C32H43ClN4O3/c1-20-7-12-24-26(20)28(35-19-34-24)22-14-17-36(18-15-22)29(38)27(21-8-10-23(33)11-9-21)25-13-16-32(5,6)37(25)30(39)40-31(2,3)4/h8-11,19-20,22,25,27H,7,12-18H2,1-6H3/t20-,25+,27+/m1/s1.
What are the key properties of tert-butyl (5S)-5-[(1S)-1-(4-chlorophenyl)-2-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl]-2,2-dimethylpyrrolidine-1-carboxylate?
tert-butyl (5S)-5-[(1S)-1-(4-chlorophenyl)-2-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl]-2,2-dimethylpyrrolidine-1-carboxylate has a molecular weight of 567.17 g/mol, XLogP of 6.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S)-5-[(1S)-1-(4-chlorophenyl)-2-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl]-2,2-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 67436379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).