N-[2-[[(2S)-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]-propan-2-ylamino]ethyl]-N-methyl-2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]acetamide

C36H56ClN7O5 — CID 155602908

About N-[2-[[(2S)-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]-propan-2-ylamino]ethyl]-N-methyl-2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]acetamide

N-[2-[[(2S)-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]-propan-2-ylamino]ethyl]-N-methyl-2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]acetamide (PubChem CID 155602908) has the molecular formula C36H56ClN7O5 and a molecular weight of 702.34 g/mol. Its IUPAC name is N-[2-[[(2S)-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]-propan-2-ylamino]ethyl]-N-methyl-2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]acetamide.

Molecular Properties

• Compound Name: N-[2-[[(2S)-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]-propan-2-ylamino]ethyl]-N-methyl-2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]acetamide
• PubChem CID: 155602908
• Molecular Formula: C36H56ClN7O5
• Molecular Weight: 702.34 g/mol
• Exact Mass: 701.40
• IUPAC Name: N-[2-[[(2S)-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]-propan-2-ylamino]ethyl]-N-methyl-2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]acetamide
• SMILES: CC(C)NCCOCCOCC(=O)N(C)CCN(C[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1)c1ccc(Cl)cc1)C(C)C
• InChI: InChI=1S/C36H56ClN7O5/c1-25(2)38-11-18-48-19-20-49-23-32(46)41(6)12-13-44(26(3)4)22-30(28-7-9-29(37)10-8-28)36(47)43-16-14-42(15-17-43)35-33-27(5)21-31(45)34(33)39-24-40-35/h7-10,24-27,30-31,38,45H,11-23H2,1-6H3/t27-,30-,31-/m1/s1
• InChIKey: FCEGWODYSCCSEF-VEIFUORISA-N
• XLogP: 3.30
• TPSA: 123.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	702.34
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S)-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]-propan-2-ylamino]ethyl]-N-methyl-2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]acetamide?

The IUPAC name of N-[2-[[(2S)-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]-propan-2-ylamino]ethyl]-N-methyl-2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]acetamide (CID 155602908) is N-[2-[[(2S)-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]-propan-2-ylamino]ethyl]-N-methyl-2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]acetamide.

What is the SMILES notation for N-[2-[[(2S)-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]-propan-2-ylamino]ethyl]-N-methyl-2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]acetamide?

The canonical SMILES for N-[2-[[(2S)-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]-propan-2-ylamino]ethyl]-N-methyl-2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]acetamide is CC(C)NCCOCCOCC(=O)N(C)CCN(C[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1)c1ccc(Cl)cc1)C(C)C.

What is the InChIKey of N-[2-[[(2S)-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]-propan-2-ylamino]ethyl]-N-methyl-2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]acetamide?

The InChIKey is FCEGWODYSCCSEF-VEIFUORISA-N. The full InChI is InChI=1S/C36H56ClN7O5/c1-25(2)38-11-18-48-19-20-49-23-32(46)41(6)12-13-44(26(3)4)22-30(28-7-9-29(37)10-8-28)36(47)43-16-14-42(15-17-43)35-33-27(5)21-31(45)34(33)39-24-40-35/h7-10,24-27,30-31,38,45H,11-23H2,1-6H3/t27-,30-,31-/m1/s1.

What are the key properties of N-[2-[[(2S)-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]-propan-2-ylamino]ethyl]-N-methyl-2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]acetamide?

N-[2-[[(2S)-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]-propan-2-ylamino]ethyl]-N-methyl-2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]acetamide has a molecular weight of 702.34 g/mol, XLogP of 3.30, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(2S)-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]-propan-2-ylamino]ethyl]-N-methyl-2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]acetamide is sourced from PubChem (CID 155602908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).