N-[2-[6-[[1-[[1-[2-(cyclohexen-1-yl)-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]hexoxy]-2,3-dihydro-1H-inden-1-yl]-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidine-2-carboxamide

C58H84N8O8 — CID 91467466

About N-[2-[6-[[1-[[1-[2-(cyclohexen-1-yl)-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]hexoxy]-2,3-dihydro-1H-inden-1-yl]-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidine-2-carboxamide

N-[2-[6-[[1-[[1-[2-(cyclohexen-1-yl)-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]hexoxy]-2,3-dihydro-1H-inden-1-yl]-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidine-2-carboxamide (PubChem CID 91467466) has the molecular formula C58H84N8O8 and a molecular weight of 1021.36 g/mol. Its IUPAC name is N-[2-[6-[[1-[[1-[2-(cyclohexen-1-yl)-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]hexoxy]-2,3-dihydro-1H-inden-1-yl]-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[6-[[1-[[1-[2-(cyclohexen-1-yl)-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]hexoxy]-2,3-dihydro-1H-inden-1-yl]-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidine-2-carboxamide
• PubChem CID: 91467466
• Molecular Formula: C58H84N8O8
• Molecular Weight: 1021.36 g/mol
• Exact Mass: 1020.64
• IUPAC Name: N-[2-[6-[[1-[[1-[2-(cyclohexen-1-yl)-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]hexoxy]-2,3-dihydro-1H-inden-1-yl]-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidine-2-carboxamide
• SMILES: CNC(C)C(=O)NC(C(=O)N1CCCC1C(=O)NC1c2ccccc2CC1OCCCCCCOC1Cc2ccccc2C1NC(=O)C1CCCN1C(=O)C(NC(=O)C(C)NC)C1CCCCC1)C1=CCCCC1
• InChI: InChI=1S/C58H84N8O8/c1-37(59-3)53(67)61-49(39-21-9-7-10-22-39)57(71)65-31-19-29-45(65)55(69)63-51-43-27-15-13-25-41(43)35-47(51)73-33-17-5-6-18-34-74-48-36-42-26-14-16-28-44(42)52(48)64-56(70)46-30-20-32-66(46)58(72)50(40-23-11-8-12-24-40)62-54(68)38(2)60-4/h13-16,21,25-28,37-38,40,45-52,59-60H,5-12,17-20,22-24,29-36H2,1-4H3,(H,61,67)(H,62,68)(H,63,69)(H,64,70)
• InChIKey: FBVRQLKYMIGDGO-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 199.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1021.36
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-[[1-[[1-[2-(cyclohexen-1-yl)-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]hexoxy]-2,3-dihydro-1H-inden-1-yl]-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidine-2-carboxamide?

The IUPAC name of N-[2-[6-[[1-[[1-[2-(cyclohexen-1-yl)-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]hexoxy]-2,3-dihydro-1H-inden-1-yl]-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidine-2-carboxamide (CID 91467466) is N-[2-[6-[[1-[[1-[2-(cyclohexen-1-yl)-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]hexoxy]-2,3-dihydro-1H-inden-1-yl]-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for N-[2-[6-[[1-[[1-[2-(cyclohexen-1-yl)-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]hexoxy]-2,3-dihydro-1H-inden-1-yl]-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidine-2-carboxamide?

The canonical SMILES for N-[2-[6-[[1-[[1-[2-(cyclohexen-1-yl)-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]hexoxy]-2,3-dihydro-1H-inden-1-yl]-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidine-2-carboxamide is CNC(C)C(=O)NC(C(=O)N1CCCC1C(=O)NC1c2ccccc2CC1OCCCCCCOC1Cc2ccccc2C1NC(=O)C1CCCN1C(=O)C(NC(=O)C(C)NC)C1CCCCC1)C1=CCCCC1.

What is the InChIKey of N-[2-[6-[[1-[[1-[2-(cyclohexen-1-yl)-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]hexoxy]-2,3-dihydro-1H-inden-1-yl]-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidine-2-carboxamide?

The InChIKey is FBVRQLKYMIGDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H84N8O8/c1-37(59-3)53(67)61-49(39-21-9-7-10-22-39)57(71)65-31-19-29-45(65)55(69)63-51-43-27-15-13-25-41(43)35-47(51)73-33-17-5-6-18-34-74-48-36-42-26-14-16-28-44(42)52(48)64-56(70)46-30-20-32-66(46)58(72)50(40-23-11-8-12-24-40)62-54(68)38(2)60-4/h13-16,21,25-28,37-38,40,45-52,59-60H,5-12,17-20,22-24,29-36H2,1-4H3,(H,61,67)(H,62,68)(H,63,69)(H,64,70).

What are the key properties of N-[2-[6-[[1-[[1-[2-(cyclohexen-1-yl)-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]hexoxy]-2,3-dihydro-1H-inden-1-yl]-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidine-2-carboxamide?

N-[2-[6-[[1-[[1-[2-(cyclohexen-1-yl)-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]hexoxy]-2,3-dihydro-1H-inden-1-yl]-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidine-2-carboxamide has a molecular weight of 1021.36 g/mol, XLogP of 5.39, 23 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[6-[[1-[[1-[2-(cyclohexen-1-yl)-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]hexoxy]-2,3-dihydro-1H-inden-1-yl]-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 91467466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).