(2S,5S)-1-[(2S)-2-[[2-cyclohexa-2,4-dien-1-ylethyl(4-phenylbutyl)amino]methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione

C36H55N3O2 — CID 152957708

About (2S,5S)-1-[(2S)-2-[[2-cyclohexa-2,4-dien-1-ylethyl(4-phenylbutyl)amino]methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione

(2S,5S)-1-[(2S)-2-[[2-cyclohexa-2,4-dien-1-ylethyl(4-phenylbutyl)amino]methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione (PubChem CID 152957708) has the molecular formula C36H55N3O2 and a molecular weight of 561.86 g/mol. Its IUPAC name is (2S,5S)-1-[(2S)-2-[[2-cyclohexa-2,4-dien-1-ylethyl(4-phenylbutyl)amino]methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione.

Molecular Properties

• Compound Name: (2S,5S)-1-[(2S)-2-[[2-cyclohexa-2,4-dien-1-ylethyl(4-phenylbutyl)amino]methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione
• PubChem CID: 152957708
• Molecular Formula: C36H55N3O2
• Molecular Weight: 561.86 g/mol
• Exact Mass: 561.43
• IUPAC Name: (2S,5S)-1-[(2S)-2-[[2-cyclohexa-2,4-dien-1-ylethyl(4-phenylbutyl)amino]methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione
• SMILES: CN[C@@H](C)C(=O)C[C@H](C(=O)N1CCC[C@H]1CN(CCCCc1ccccc1)CCC1C=CC=CC1)C1CCCCC1
• InChI: InChI=1S/C36H55N3O2/c1-29(37-2)35(40)27-34(32-20-10-5-11-21-32)36(41)39-25-14-22-33(39)28-38(26-23-31-17-8-4-9-18-31)24-13-12-19-30-15-6-3-7-16-30/h3-4,6-9,15-17,29,31-34,37H,5,10-14,18-28H2,1-2H3/t29-,31?,33-,34-/m0/s1
• InChIKey: UPYLNMFJMIMPNK-UIBDPCHUSA-N
• XLogP: 6.59
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.86
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-1-[(2S)-2-[[2-cyclohexa-2,4-dien-1-ylethyl(4-phenylbutyl)amino]methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione?

The IUPAC name of (2S,5S)-1-[(2S)-2-[[2-cyclohexa-2,4-dien-1-ylethyl(4-phenylbutyl)amino]methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione (CID 152957708) is (2S,5S)-1-[(2S)-2-[[2-cyclohexa-2,4-dien-1-ylethyl(4-phenylbutyl)amino]methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione.

What is the SMILES notation for (2S,5S)-1-[(2S)-2-[[2-cyclohexa-2,4-dien-1-ylethyl(4-phenylbutyl)amino]methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione?

The canonical SMILES for (2S,5S)-1-[(2S)-2-[[2-cyclohexa-2,4-dien-1-ylethyl(4-phenylbutyl)amino]methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione is CN[C@@H](C)C(=O)C[C@H](C(=O)N1CCC[C@H]1CN(CCCCc1ccccc1)CCC1C=CC=CC1)C1CCCCC1.

What is the InChIKey of (2S,5S)-1-[(2S)-2-[[2-cyclohexa-2,4-dien-1-ylethyl(4-phenylbutyl)amino]methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione?

The InChIKey is UPYLNMFJMIMPNK-UIBDPCHUSA-N. The full InChI is InChI=1S/C36H55N3O2/c1-29(37-2)35(40)27-34(32-20-10-5-11-21-32)36(41)39-25-14-22-33(39)28-38(26-23-31-17-8-4-9-18-31)24-13-12-19-30-15-6-3-7-16-30/h3-4,6-9,15-17,29,31-34,37H,5,10-14,18-28H2,1-2H3/t29-,31?,33-,34-/m0/s1.

What are the key properties of (2S,5S)-1-[(2S)-2-[[2-cyclohexa-2,4-dien-1-ylethyl(4-phenylbutyl)amino]methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione?

(2S,5S)-1-[(2S)-2-[[2-cyclohexa-2,4-dien-1-ylethyl(4-phenylbutyl)amino]methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione has a molecular weight of 561.86 g/mol, XLogP of 6.59, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S)-1-[(2S)-2-[[2-cyclohexa-2,4-dien-1-ylethyl(4-phenylbutyl)amino]methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione is sourced from PubChem (CID 152957708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).