(2S)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-N-[(1R)-5-[(E)-4-[[(5R)-5-[[(2S)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]but-2-enoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide

C57H84N8O7 — CID 175191960

About (2S)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-N-[(1R)-5-[(E)-4-[[(5R)-5-[[(2S)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]but-2-enoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide

(2S)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-N-[(1R)-5-[(E)-4-[[(5R)-5-[[(2S)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]but-2-enoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide (PubChem CID 175191960) has the molecular formula C57H84N8O7 and a molecular weight of 993.35 g/mol. Its IUPAC name is (2S)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-N-[(1R)-5-[(E)-4-[[(5R)-5-[[(2S)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]but-2-enoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-N-[(1R)-5-[(E)-4-[[(5R)-5-[[(2S)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]but-2-enoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
• PubChem CID: 175191960
• Molecular Formula: C57H84N8O7
• Molecular Weight: 993.35 g/mol
• Exact Mass: 992.65
• IUPAC Name: (2S)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-N-[(1R)-5-[(E)-4-[[(5R)-5-[[(2S)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]but-2-enoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
• SMILES: CNC(C)C(=O)NC(C(=O)N1CCC[C@H]1N[C@@H]1CCCc2c(OC/C=C/COc3cccc4c3CCC[C@H]4NC(=O)[C@@H]3CCCN3C(=O)C(NC(=O)C(C)NC)C3CCCCC3)cccc21)C1CCCCC1
• InChI: InChI=1S/C57H84N8O7/c1-37(58-3)53(66)62-51(39-19-7-5-8-20-39)56(69)64-33-17-29-47(64)55(68)61-46-28-14-26-44-42(46)24-16-31-49(44)72-36-12-11-35-71-48-30-15-23-41-43(48)25-13-27-45(41)60-50-32-18-34-65(50)57(70)52(40-21-9-6-10-22-40)63-54(67)38(2)59-4/h11-12,15-16,23-24,30-31,37-40,45-47,50-52,58-60H,5-10,13-14,17-22,25-29,32-36H2,1-4H3,(H,61,68)(H,62,66)(H,63,67)/b12-11+/t37?,38?,45-,46-,47+,50+,51?,52?/m1/s1
• InChIKey: SJEPQEGUJLEQQH-DAAVDDFESA-N
• XLogP: 6.45
• TPSA: 182.47 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	993.35
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-N-[(1R)-5-[(E)-4-[[(5R)-5-[[(2S)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]but-2-enoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-N-[(1R)-5-[(E)-4-[[(5R)-5-[[(2S)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]but-2-enoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide (CID 175191960) is (2S)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-N-[(1R)-5-[(E)-4-[[(5R)-5-[[(2S)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]but-2-enoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-N-[(1R)-5-[(E)-4-[[(5R)-5-[[(2S)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]but-2-enoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-N-[(1R)-5-[(E)-4-[[(5R)-5-[[(2S)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]but-2-enoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide is CNC(C)C(=O)NC(C(=O)N1CCC[C@H]1N[C@@H]1CCCc2c(OC/C=C/COc3cccc4c3CCC[C@H]4NC(=O)[C@@H]3CCCN3C(=O)C(NC(=O)C(C)NC)C3CCCCC3)cccc21)C1CCCCC1.

What is the InChIKey of (2S)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-N-[(1R)-5-[(E)-4-[[(5R)-5-[[(2S)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]but-2-enoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The InChIKey is SJEPQEGUJLEQQH-DAAVDDFESA-N. The full InChI is InChI=1S/C57H84N8O7/c1-37(58-3)53(66)62-51(39-19-7-5-8-20-39)56(69)64-33-17-29-47(64)55(68)61-46-28-14-26-44-42(46)24-16-31-49(44)72-36-12-11-35-71-48-30-15-23-41-43(48)25-13-27-45(41)60-50-32-18-34-65(50)57(70)52(40-21-9-6-10-22-40)63-54(67)38(2)59-4/h11-12,15-16,23-24,30-31,37-40,45-47,50-52,58-60H,5-10,13-14,17-22,25-29,32-36H2,1-4H3,(H,61,68)(H,62,66)(H,63,67)/b12-11+/t37?,38?,45-,46-,47+,50+,51?,52?/m1/s1.

What are the key properties of (2S)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-N-[(1R)-5-[(E)-4-[[(5R)-5-[[(2S)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]but-2-enoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

(2S)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-N-[(1R)-5-[(E)-4-[[(5R)-5-[[(2S)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]but-2-enoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide has a molecular weight of 993.35 g/mol, XLogP of 6.45, 20 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-N-[(1R)-5-[(E)-4-[[(5R)-5-[[(2S)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]but-2-enoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 175191960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).