1-benzyl-3-[2-cyclohexyl-2-(methylamino)acetyl]-N-[1,2-dioxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]-2-oxoimidazolidine-4-carboxamide

C37H48N6O7 — CID 91514793

About 1-benzyl-3-[2-cyclohexyl-2-(methylamino)acetyl]-N-[1,2-dioxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]-2-oxoimidazolidine-4-carboxamide

1-benzyl-3-[2-cyclohexyl-2-(methylamino)acetyl]-N-[1,2-dioxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]-2-oxoimidazolidine-4-carboxamide (PubChem CID 91514793) has the molecular formula C37H48N6O7 and a molecular weight of 688.83 g/mol. Its IUPAC name is 1-benzyl-3-[2-cyclohexyl-2-(methylamino)acetyl]-N-[1,2-dioxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]-2-oxoimidazolidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-benzyl-3-[2-cyclohexyl-2-(methylamino)acetyl]-N-[1,2-dioxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]-2-oxoimidazolidine-4-carboxamide
• PubChem CID: 91514793
• Molecular Formula: C37H48N6O7
• Molecular Weight: 688.83 g/mol
• Exact Mass: 688.36
• IUPAC Name: 1-benzyl-3-[2-cyclohexyl-2-(methylamino)acetyl]-N-[1,2-dioxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]-2-oxoimidazolidine-4-carboxamide
• SMILES: CCCC(NC(=O)C1CN(Cc2ccccc2)C(=O)N1C(=O)C(NC)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(C)=O)c1ccccc1
• InChI: InChI=1S/C37H48N6O7/c1-4-14-28(33(46)35(48)39-21-30(45)41-31(24(2)44)26-17-10-6-11-18-26)40-34(47)29-23-42(22-25-15-8-5-9-16-25)37(50)43(29)36(49)32(38-3)27-19-12-7-13-20-27/h5-6,8-11,15-18,27-29,31-32,38H,4,7,12-14,19-23H2,1-3H3,(H,39,48)(H,40,47)(H,41,45)/t28?,29?,31-,32?/m1/s1
• InChIKey: SAUBJBVYASXWHW-XHCHNDPFSA-N
• XLogP: 2.40
• TPSA: 174.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	688.83
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[2-cyclohexyl-2-(methylamino)acetyl]-N-[1,2-dioxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]-2-oxoimidazolidine-4-carboxamide?

The IUPAC name of 1-benzyl-3-[2-cyclohexyl-2-(methylamino)acetyl]-N-[1,2-dioxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]-2-oxoimidazolidine-4-carboxamide (CID 91514793) is 1-benzyl-3-[2-cyclohexyl-2-(methylamino)acetyl]-N-[1,2-dioxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]-2-oxoimidazolidine-4-carboxamide.

What is the SMILES notation for 1-benzyl-3-[2-cyclohexyl-2-(methylamino)acetyl]-N-[1,2-dioxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]-2-oxoimidazolidine-4-carboxamide?

The canonical SMILES for 1-benzyl-3-[2-cyclohexyl-2-(methylamino)acetyl]-N-[1,2-dioxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]-2-oxoimidazolidine-4-carboxamide is CCCC(NC(=O)C1CN(Cc2ccccc2)C(=O)N1C(=O)C(NC)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(C)=O)c1ccccc1.

What is the InChIKey of 1-benzyl-3-[2-cyclohexyl-2-(methylamino)acetyl]-N-[1,2-dioxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]-2-oxoimidazolidine-4-carboxamide?

The InChIKey is SAUBJBVYASXWHW-XHCHNDPFSA-N. The full InChI is InChI=1S/C37H48N6O7/c1-4-14-28(33(46)35(48)39-21-30(45)41-31(24(2)44)26-17-10-6-11-18-26)40-34(47)29-23-42(22-25-15-8-5-9-16-25)37(50)43(29)36(49)32(38-3)27-19-12-7-13-20-27/h5-6,8-11,15-18,27-29,31-32,38H,4,7,12-14,19-23H2,1-3H3,(H,39,48)(H,40,47)(H,41,45)/t28?,29?,31-,32?/m1/s1.

What are the key properties of 1-benzyl-3-[2-cyclohexyl-2-(methylamino)acetyl]-N-[1,2-dioxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]-2-oxoimidazolidine-4-carboxamide?

1-benzyl-3-[2-cyclohexyl-2-(methylamino)acetyl]-N-[1,2-dioxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]-2-oxoimidazolidine-4-carboxamide has a molecular weight of 688.83 g/mol, XLogP of 2.40, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-[2-cyclohexyl-2-(methylamino)acetyl]-N-[1,2-dioxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]-2-oxoimidazolidine-4-carboxamide is sourced from PubChem (CID 91514793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).