N-[3,3-dimethyl-1-[(2S)-2-[3-[4-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-[2-[2-[2-[2-[2-[2-[4-[3-[3-(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)propanoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetamide

C70H95N3O13 — CID 135180501

About N-[3,3-dimethyl-1-[(2S)-2-[3-[4-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-[2-[2-[2-[2-[2-[2-[4-[3-[3-(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)propanoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetamide

N-[3,3-dimethyl-1-[(2S)-2-[3-[4-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-[2-[2-[2-[2-[2-[2-[4-[3-[3-(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)propanoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetamide (PubChem CID 135180501) has the molecular formula C70H95N3O13 and a molecular weight of 1186.54 g/mol. Its IUPAC name is N-[3,3-dimethyl-1-[(2S)-2-[3-[4-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-[2-[2-[2-[2-[2-[2-[4-[3-[3-(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)propanoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetamide.

Molecular Properties

• Compound Name: N-[3,3-dimethyl-1-[(2S)-2-[3-[4-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-[2-[2-[2-[2-[2-[2-[4-[3-[3-(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)propanoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetamide
• PubChem CID: 135180501
• Molecular Formula: C70H95N3O13
• Molecular Weight: 1186.54 g/mol
• Exact Mass: 1185.69
• IUPAC Name: N-[3,3-dimethyl-1-[(2S)-2-[3-[4-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-[2-[2-[2-[2-[2-[2-[4-[3-[3-(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)propanoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetamide
• SMILES: CCN(c1cc(-c2ccc(OCCOCCOCCOCCOCCOCCOCC(=O)NC(C(=O)N3CCC[C@H]3C(=O)CCc3ccc(C4=C(C)C=CC4)cc3)C(C)(C)C)cc2)cc(C(=O)CCC2=C(C)C=C(C)CC2=O)c1C)C1CCOCC1
• InChI: InChI=1S/C70H95N3O13/c1-9-72(57-27-30-79-31-28-57)63-47-56(46-61(52(63)5)64(74)26-24-60-51(4)44-49(2)45-66(60)76)54-20-22-58(23-21-54)86-43-42-84-39-38-82-35-34-80-32-33-81-36-37-83-40-41-85-48-67(77)71-68(70(6,7)8)69(78)73-29-11-14-62(73)65(75)25-17-53-15-18-55(19-16-53)59-13-10-12-50(59)3/h10,12,15-16,18-23,44,46-47,57,62,68H,9,11,13-14,17,24-43,45,48H2,1-8H3,(H,71,77)/t62-,68?/m0/s1
• InChIKey: XPIWFPMIHVXARZ-NQELYEAWSA-N
• XLogP: 10.80
• TPSA: 177.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 36
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1186.54
LogP ≤ 5	10.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3,3-dimethyl-1-[(2S)-2-[3-[4-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-[2-[2-[2-[2-[2-[2-[4-[3-[3-(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)propanoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetamide?

The IUPAC name of N-[3,3-dimethyl-1-[(2S)-2-[3-[4-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-[2-[2-[2-[2-[2-[2-[4-[3-[3-(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)propanoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetamide (CID 135180501) is N-[3,3-dimethyl-1-[(2S)-2-[3-[4-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-[2-[2-[2-[2-[2-[2-[4-[3-[3-(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)propanoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetamide.

What is the SMILES notation for N-[3,3-dimethyl-1-[(2S)-2-[3-[4-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-[2-[2-[2-[2-[2-[2-[4-[3-[3-(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)propanoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetamide?

The canonical SMILES for N-[3,3-dimethyl-1-[(2S)-2-[3-[4-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-[2-[2-[2-[2-[2-[2-[4-[3-[3-(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)propanoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetamide is CCN(c1cc(-c2ccc(OCCOCCOCCOCCOCCOCCOCC(=O)NC(C(=O)N3CCC[C@H]3C(=O)CCc3ccc(C4=C(C)C=CC4)cc3)C(C)(C)C)cc2)cc(C(=O)CCC2=C(C)C=C(C)CC2=O)c1C)C1CCOCC1.

What is the InChIKey of N-[3,3-dimethyl-1-[(2S)-2-[3-[4-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-[2-[2-[2-[2-[2-[2-[4-[3-[3-(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)propanoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetamide?

The InChIKey is XPIWFPMIHVXARZ-NQELYEAWSA-N. The full InChI is InChI=1S/C70H95N3O13/c1-9-72(57-27-30-79-31-28-57)63-47-56(46-61(52(63)5)64(74)26-24-60-51(4)44-49(2)45-66(60)76)54-20-22-58(23-21-54)86-43-42-84-39-38-82-35-34-80-32-33-81-36-37-83-40-41-85-48-67(77)71-68(70(6,7)8)69(78)73-29-11-14-62(73)65(75)25-17-53-15-18-55(19-16-53)59-13-10-12-50(59)3/h10,12,15-16,18-23,44,46-47,57,62,68H,9,11,13-14,17,24-43,45,48H2,1-8H3,(H,71,77)/t62-,68?/m0/s1.

What are the key properties of N-[3,3-dimethyl-1-[(2S)-2-[3-[4-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-[2-[2-[2-[2-[2-[2-[4-[3-[3-(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)propanoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetamide?

N-[3,3-dimethyl-1-[(2S)-2-[3-[4-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-[2-[2-[2-[2-[2-[2-[4-[3-[3-(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)propanoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetamide has a molecular weight of 1186.54 g/mol, XLogP of 10.80, 36 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3,3-dimethyl-1-[(2S)-2-[3-[4-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-[2-[2-[2-[2-[2-[2-[4-[3-[3-(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)propanoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetamide is sourced from PubChem (CID 135180501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).