2-[(1S)-1-(4-cyclopropylphenyl)-2-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxylic acid

C28H35N5O4 — CID 66845421

About 2-[(1S)-1-(4-cyclopropylphenyl)-2-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxylic acid

2-[(1S)-1-(4-cyclopropylphenyl)-2-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxylic acid (PubChem CID 66845421) has the molecular formula C28H35N5O4 and a molecular weight of 505.62 g/mol. Its IUPAC name is 2-[(1S)-1-(4-cyclopropylphenyl)-2-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(1S)-1-(4-cyclopropylphenyl)-2-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxylic acid
• PubChem CID: 66845421
• Molecular Formula: C28H35N5O4
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.27
• IUPAC Name: 2-[(1S)-1-(4-cyclopropylphenyl)-2-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxylic acid
• SMILES: C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@@H](c4ccc(C5CC5)cc4)C4CCCN4C(=O)O)CC3)c21
• InChI: InChI=1S/C28H35N5O4/c1-17-15-22(34)25-23(17)26(30-16-29-25)31-11-13-32(14-12-31)27(35)24(21-3-2-10-33(21)28(36)37)20-8-6-19(7-9-20)18-4-5-18/h6-9,16-18,21-22,24,34H,2-5,10-15H2,1H3,(H,36,37)/t17-,21?,22-,24+/m1/s1
• InChIKey: UKYJFIAGDQWLFS-QAVYKYPCSA-N
• XLogP: 3.47
• TPSA: 110.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.62
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(1S)-1-(4-cyclopropylphenyl)-2-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxylic acid (CID 66845421) is 2-[(1S)-1-(4-cyclopropylphenyl)-2-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxylic acid.

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

The canonical SMILES for 2-[(1S)-1-(4-cyclopropylphenyl)-2-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxylic acid is C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@@H](c4ccc(C5CC5)cc4)C4CCCN4C(=O)O)CC3)c21.

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

The InChIKey is UKYJFIAGDQWLFS-QAVYKYPCSA-N. The full InChI is InChI=1S/C28H35N5O4/c1-17-15-22(34)25-23(17)26(30-16-29-25)31-11-13-32(14-12-31)27(35)24(21-3-2-10-33(21)28(36)37)20-8-6-19(7-9-20)18-4-5-18/h6-9,16-18,21-22,24,34H,2-5,10-15H2,1H3,(H,36,37)/t17-,21?,22-,24+/m1/s1.

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

2-[(1S)-1-(4-cyclopropylphenyl)-2-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxylic acid has a molecular weight of 505.62 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-(4-cyclopropylphenyl)-2-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 66845421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).