N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[2-[2-[2-[4-[2-[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]ethyl]phenoxy]ethoxy]ethoxy]ethylamino]benzamide

C55H76ClN7O7 — CID 126511548

About N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[2-[2-[2-[4-[2-[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]ethyl]phenoxy]ethoxy]ethoxy]ethylamino]benzamide

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[2-[2-[2-[4-[2-[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]ethyl]phenoxy]ethoxy]ethoxy]ethylamino]benzamide (PubChem CID 126511548) has the molecular formula C55H76ClN7O7 and a molecular weight of 982.71 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[2-[2-[2-[4-[2-[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]ethyl]phenoxy]ethoxy]ethoxy]ethylamino]benzamide.

Molecular Properties

• Compound Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[2-[2-[2-[4-[2-[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]ethyl]phenoxy]ethoxy]ethoxy]ethylamino]benzamide
• PubChem CID: 126511548
• Molecular Formula: C55H76ClN7O7
• Molecular Weight: 982.71 g/mol
• Exact Mass: 981.55
• IUPAC Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[2-[2-[2-[4-[2-[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]ethyl]phenoxy]ethoxy]ethoxy]ethylamino]benzamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC2CCN(CCc3ccc(OCCOCCOCCNc4ccc(C(=O)NC5C(C)(C)C(Oc6ccc(C#N)c(Cl)c6)C5(C)C)cc4)cc3)CC21)C1CCCCC1
• InChI: InChI=1S/C55H76ClN7O7/c1-37(58-6)49(64)60-48(40-10-8-7-9-11-40)51(66)63-28-24-39-23-27-62(36-47(39)63)26-22-38-12-19-44(20-13-38)69-33-32-68-31-30-67-29-25-59-43-17-14-41(15-18-43)50(65)61-52-54(2,3)53(55(52,4)5)70-45-21-16-42(35-57)46(56)34-45/h12-21,34,37,39-40,47-48,52-53,58-59H,7-11,22-33,36H2,1-6H3,(H,60,64)(H,61,65)/t37-,39?,47?,48-,52?,53?/m0/s1
• InChIKey: NUJNGUNHLFRGKR-YLPYDKKVSA-N
• XLogP: 7.49
• TPSA: 166.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	982.71
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[2-[2-[2-[4-[2-[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]ethyl]phenoxy]ethoxy]ethoxy]ethylamino]benzamide?

The IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[2-[2-[2-[4-[2-[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]ethyl]phenoxy]ethoxy]ethoxy]ethylamino]benzamide (CID 126511548) is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[2-[2-[2-[4-[2-[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]ethyl]phenoxy]ethoxy]ethoxy]ethylamino]benzamide.

What is the SMILES notation for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[2-[2-[2-[4-[2-[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]ethyl]phenoxy]ethoxy]ethoxy]ethylamino]benzamide?

The canonical SMILES for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[2-[2-[2-[4-[2-[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]ethyl]phenoxy]ethoxy]ethoxy]ethylamino]benzamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC2CCN(CCc3ccc(OCCOCCOCCNc4ccc(C(=O)NC5C(C)(C)C(Oc6ccc(C#N)c(Cl)c6)C5(C)C)cc4)cc3)CC21)C1CCCCC1.

What is the InChIKey of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[2-[2-[2-[4-[2-[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]ethyl]phenoxy]ethoxy]ethoxy]ethylamino]benzamide?

The InChIKey is NUJNGUNHLFRGKR-YLPYDKKVSA-N. The full InChI is InChI=1S/C55H76ClN7O7/c1-37(58-6)49(64)60-48(40-10-8-7-9-11-40)51(66)63-28-24-39-23-27-62(36-47(39)63)26-22-38-12-19-44(20-13-38)69-33-32-68-31-30-67-29-25-59-43-17-14-41(15-18-43)50(65)61-52-54(2,3)53(55(52,4)5)70-45-21-16-42(35-57)46(56)34-45/h12-21,34,37,39-40,47-48,52-53,58-59H,7-11,22-33,36H2,1-6H3,(H,60,64)(H,61,65)/t37-,39?,47?,48-,52?,53?/m0/s1.

What are the key properties of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[2-[2-[2-[4-[2-[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]ethyl]phenoxy]ethoxy]ethoxy]ethylamino]benzamide?

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[2-[2-[2-[4-[2-[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]ethyl]phenoxy]ethoxy]ethoxy]ethylamino]benzamide has a molecular weight of 982.71 g/mol, XLogP of 7.49, 23 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[2-[2-[2-[4-[2-[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]ethyl]phenoxy]ethoxy]ethoxy]ethylamino]benzamide is sourced from PubChem (CID 126511548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).