1-[(1R)-5-[5-[[(5R)-5-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]pentoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxypyrrolidine-2-carboxamide

C47H68N6O8 — CID 164817431

About 1-[(1R)-5-[5-[[(5R)-5-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]pentoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxypyrrolidine-2-carboxamide

1-[(1R)-5-[5-[[(5R)-5-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]pentoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 164817431) has the molecular formula C47H68N6O8 and a molecular weight of 845.09 g/mol. Its IUPAC name is 1-[(1R)-5-[5-[[(5R)-5-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]pentoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[(1R)-5-[5-[[(5R)-5-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]pentoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 164817431
• Molecular Formula: C47H68N6O8
• Molecular Weight: 845.09 g/mol
• Exact Mass: 844.51
• IUPAC Name: 1-[(1R)-5-[5-[[(5R)-5-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]pentoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](O)C[C@H]1C(=O)N[C@@H]1CCCc2c(OCCCCCOc3cccc4c3CCC[C@H]4N3CC(O)CC3C(N)=O)cccc21)C1CCCCC1
• InChI: InChI=1S/C47H68N6O8/c1-29(49-2)45(57)51-43(30-13-5-3-6-14-30)47(59)53-28-32(55)26-40(53)46(58)50-37-19-9-17-35-33(37)15-11-21-41(35)60-23-7-4-8-24-61-42-22-12-16-34-36(42)18-10-20-38(34)52-27-31(54)25-39(52)44(48)56/h11-12,15-16,21-22,29-32,37-40,43,49,54-55H,3-10,13-14,17-20,23-28H2,1-2H3,(H2,48,56)(H,50,58)(H,51,57)/t29-,31?,32-,37+,38+,39?,40-,43-/m0/s1
• InChIKey: VNYDBXKSWDSQQM-NXESWARDSA-N
• XLogP: 3.74
• TPSA: 195.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.09
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-5-[5-[[(5R)-5-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]pentoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of 1-[(1R)-5-[5-[[(5R)-5-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]pentoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxypyrrolidine-2-carboxamide (CID 164817431) is 1-[(1R)-5-[5-[[(5R)-5-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]pentoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[(1R)-5-[5-[[(5R)-5-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]pentoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for 1-[(1R)-5-[5-[[(5R)-5-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]pentoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxypyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](O)C[C@H]1C(=O)N[C@@H]1CCCc2c(OCCCCCOc3cccc4c3CCC[C@H]4N3CC(O)CC3C(N)=O)cccc21)C1CCCCC1.

What is the InChIKey of 1-[(1R)-5-[5-[[(5R)-5-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]pentoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is VNYDBXKSWDSQQM-NXESWARDSA-N. The full InChI is InChI=1S/C47H68N6O8/c1-29(49-2)45(57)51-43(30-13-5-3-6-14-30)47(59)53-28-32(55)26-40(53)46(58)50-37-19-9-17-35-33(37)15-11-21-41(35)60-23-7-4-8-24-61-42-22-12-16-34-36(42)18-10-20-38(34)52-27-31(54)25-39(52)44(48)56/h11-12,15-16,21-22,29-32,37-40,43,49,54-55H,3-10,13-14,17-20,23-28H2,1-2H3,(H2,48,56)(H,50,58)(H,51,57)/t29-,31?,32-,37+,38+,39?,40-,43-/m0/s1.

What are the key properties of 1-[(1R)-5-[5-[[(5R)-5-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]pentoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxypyrrolidine-2-carboxamide?

1-[(1R)-5-[5-[[(5R)-5-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]pentoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 845.09 g/mol, XLogP of 3.74, 17 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-5-[5-[[(5R)-5-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]pentoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 164817431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).