phosphanyl (2S)-2-[[2-[[3-[[1-benzyl-3-[2-cyclohexyl-2-(methylamino)acetyl]-2-oxoimidazolidine-4-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate

C36H47N6O8P — CID 59978696

About phosphanyl (2S)-2-[[2-[[3-[[1-benzyl-3-[2-cyclohexyl-2-(methylamino)acetyl]-2-oxoimidazolidine-4-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate

phosphanyl (2S)-2-[[2-[[3-[[1-benzyl-3-[2-cyclohexyl-2-(methylamino)acetyl]-2-oxoimidazolidine-4-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate (PubChem CID 59978696) has the molecular formula C36H47N6O8P and a molecular weight of 722.78 g/mol. Its IUPAC name is phosphanyl (2S)-2-[[2-[[3-[[1-benzyl-3-[2-cyclohexyl-2-(methylamino)acetyl]-2-oxoimidazolidine-4-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate.

Molecular Properties

• Compound Name: phosphanyl (2S)-2-[[2-[[3-[[1-benzyl-3-[2-cyclohexyl-2-(methylamino)acetyl]-2-oxoimidazolidine-4-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate
• PubChem CID: 59978696
• Molecular Formula: C36H47N6O8P
• Molecular Weight: 722.78 g/mol
• Exact Mass: 722.32
• IUPAC Name: phosphanyl (2S)-2-[[2-[[3-[[1-benzyl-3-[2-cyclohexyl-2-(methylamino)acetyl]-2-oxoimidazolidine-4-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate
• SMILES: CCCC(NC(=O)C1CN(Cc2ccccc2)C(=O)N1C(=O)C(NC)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)OP)c1ccccc1
• InChI: InChI=1S/C36H47N6O8P/c1-3-13-26(31(44)33(46)38-20-28(43)40-30(35(48)50-51)25-18-11-6-12-19-25)39-32(45)27-22-41(21-23-14-7-4-8-15-23)36(49)42(27)34(47)29(37-2)24-16-9-5-10-17-24/h4,6-8,11-12,14-15,18-19,24,26-27,29-30,37H,3,5,9-10,13,16-17,20-22,51H2,1-2H3,(H,38,46)(H,39,45)(H,40,43)/t26?,27?,29?,30-/m0/s1
• InChIKey: NOADRXYTPRWCPV-PFMXCZMRSA-N
• XLogP: 2.15
• TPSA: 183.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	722.78
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of phosphanyl (2S)-2-[[2-[[3-[[1-benzyl-3-[2-cyclohexyl-2-(methylamino)acetyl]-2-oxoimidazolidine-4-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate?

The IUPAC name of phosphanyl (2S)-2-[[2-[[3-[[1-benzyl-3-[2-cyclohexyl-2-(methylamino)acetyl]-2-oxoimidazolidine-4-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate (CID 59978696) is phosphanyl (2S)-2-[[2-[[3-[[1-benzyl-3-[2-cyclohexyl-2-(methylamino)acetyl]-2-oxoimidazolidine-4-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate.

What is the SMILES notation for phosphanyl (2S)-2-[[2-[[3-[[1-benzyl-3-[2-cyclohexyl-2-(methylamino)acetyl]-2-oxoimidazolidine-4-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate?

The canonical SMILES for phosphanyl (2S)-2-[[2-[[3-[[1-benzyl-3-[2-cyclohexyl-2-(methylamino)acetyl]-2-oxoimidazolidine-4-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate is CCCC(NC(=O)C1CN(Cc2ccccc2)C(=O)N1C(=O)C(NC)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)OP)c1ccccc1.

What is the InChIKey of phosphanyl (2S)-2-[[2-[[3-[[1-benzyl-3-[2-cyclohexyl-2-(methylamino)acetyl]-2-oxoimidazolidine-4-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate?

The InChIKey is NOADRXYTPRWCPV-PFMXCZMRSA-N. The full InChI is InChI=1S/C36H47N6O8P/c1-3-13-26(31(44)33(46)38-20-28(43)40-30(35(48)50-51)25-18-11-6-12-19-25)39-32(45)27-22-41(21-23-14-7-4-8-15-23)36(49)42(27)34(47)29(37-2)24-16-9-5-10-17-24/h4,6-8,11-12,14-15,18-19,24,26-27,29-30,37H,3,5,9-10,13,16-17,20-22,51H2,1-2H3,(H,38,46)(H,39,45)(H,40,43)/t26?,27?,29?,30-/m0/s1.

What are the key properties of phosphanyl (2S)-2-[[2-[[3-[[1-benzyl-3-[2-cyclohexyl-2-(methylamino)acetyl]-2-oxoimidazolidine-4-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate?

phosphanyl (2S)-2-[[2-[[3-[[1-benzyl-3-[2-cyclohexyl-2-(methylamino)acetyl]-2-oxoimidazolidine-4-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate has a molecular weight of 722.78 g/mol, XLogP of 2.15, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for phosphanyl (2S)-2-[[2-[[3-[[1-benzyl-3-[2-cyclohexyl-2-(methylamino)acetyl]-2-oxoimidazolidine-4-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate is sourced from PubChem (CID 59978696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).