tert-butyl (2S)-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]piperidine-1-carboxylate

C30H40ClN5O4 — CID 66846199

About tert-butyl (2S)-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]piperidine-1-carboxylate

tert-butyl (2S)-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]piperidine-1-carboxylate (PubChem CID 66846199) has the molecular formula C30H40ClN5O4 and a molecular weight of 570.13 g/mol. Its IUPAC name is tert-butyl (2S)-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]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-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]piperidine-1-carboxylate
• PubChem CID: 66846199
• Molecular Formula: C30H40ClN5O4
• Molecular Weight: 570.13 g/mol
• Exact Mass: 569.28
• IUPAC Name: tert-butyl (2S)-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]piperidine-1-carboxylate
• SMILES: C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@@H](c4ccc(Cl)cc4)[C@@H]4CCCCN4C(=O)OC(C)(C)C)CC3)c21
• InChI: InChI=1S/C30H40ClN5O4/c1-19-17-23(37)26-24(19)27(33-18-32-26)34-13-15-35(16-14-34)28(38)25(20-8-10-21(31)11-9-20)22-7-5-6-12-36(22)29(39)40-30(2,3)4/h8-11,18-19,22-23,25,37H,5-7,12-17H2,1-4H3/t19-,22+,23-,25+/m1/s1
• InChIKey: VJYYLFAAEIWSKP-SRPRTCBCSA-N
• XLogP: 4.89
• TPSA: 99.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.13
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-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]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-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]piperidine-1-carboxylate (CID 66846199) is tert-butyl (2S)-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]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-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]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-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]piperidine-1-carboxylate is C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@@H](c4ccc(Cl)cc4)[C@@H]4CCCCN4C(=O)OC(C)(C)C)CC3)c21.

What is the InChIKey of tert-butyl (2S)-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]piperidine-1-carboxylate?

The InChIKey is VJYYLFAAEIWSKP-SRPRTCBCSA-N. The full InChI is InChI=1S/C30H40ClN5O4/c1-19-17-23(37)26-24(19)27(33-18-32-26)34-13-15-35(16-14-34)28(38)25(20-8-10-21(31)11-9-20)22-7-5-6-12-36(22)29(39)40-30(2,3)4/h8-11,18-19,22-23,25,37H,5-7,12-17H2,1-4H3/t19-,22+,23-,25+/m1/s1.

What are the key properties of tert-butyl (2S)-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]piperidine-1-carboxylate?

tert-butyl (2S)-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]piperidine-1-carboxylate has a molecular weight of 570.13 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-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]piperidine-1-carboxylate is sourced from PubChem (CID 66846199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).