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

C29H38ClN5O4 — CID 66845587

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

tert-butyl 2-[(1S)-1-(4-chlorophenyl)-2-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxylate (PubChem CID 66845587) has the molecular formula C29H38ClN5O4 and a molecular weight of 556.11 g/mol. Its IUPAC name is tert-butyl 2-[(1S)-1-(4-chlorophenyl)-2-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[(1S)-1-(4-chlorophenyl)-2-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxylate
• PubChem CID: 66845587
• Molecular Formula: C29H38ClN5O4
• Molecular Weight: 556.11 g/mol
• Exact Mass: 555.26
• IUPAC Name: tert-butyl 2-[(1S)-1-(4-chlorophenyl)-2-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxylate
• SMILES: C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@@H](c4ccc(Cl)cc4)C4CCCN4C(=O)OC(C)(C)C)CC3)c21
• InChI: InChI=1S/C29H38ClN5O4/c1-18-16-22(36)25-23(18)26(32-17-31-25)33-12-14-34(15-13-33)27(37)24(19-7-9-20(30)10-8-19)21-6-5-11-35(21)28(38)39-29(2,3)4/h7-10,17-18,21-22,24,36H,5-6,11-16H2,1-4H3/t18-,21?,22-,24+/m1/s1
• InChIKey: WLEYVIUPMRVFNS-SUGFSVFMSA-N
• XLogP: 4.50
• TPSA: 99.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.11
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1S)-1-(4-chlorophenyl)-2-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[(1S)-1-(4-chlorophenyl)-2-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxylate (CID 66845587) is tert-butyl 2-[(1S)-1-(4-chlorophenyl)-2-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[(1S)-1-(4-chlorophenyl)-2-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[(1S)-1-(4-chlorophenyl)-2-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxylate is C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@@H](c4ccc(Cl)cc4)C4CCCN4C(=O)OC(C)(C)C)CC3)c21.

What is the InChIKey of tert-butyl 2-[(1S)-1-(4-chlorophenyl)-2-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxylate?

The InChIKey is WLEYVIUPMRVFNS-SUGFSVFMSA-N. The full InChI is InChI=1S/C29H38ClN5O4/c1-18-16-22(36)25-23(18)26(32-17-31-25)33-12-14-34(15-13-33)27(37)24(19-7-9-20(30)10-8-19)21-6-5-11-35(21)28(38)39-29(2,3)4/h7-10,17-18,21-22,24,36H,5-6,11-16H2,1-4H3/t18-,21?,22-,24+/m1/s1.

What are the key properties of tert-butyl 2-[(1S)-1-(4-chlorophenyl)-2-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxylate?

tert-butyl 2-[(1S)-1-(4-chlorophenyl)-2-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxylate has a molecular weight of 556.11 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(1S)-1-(4-chlorophenyl)-2-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 66845587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).