4-[2-[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]ethoxy]ethylamino]benzamide

C42H64N6O7 — CID 142742947

About 4-[2-[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]ethoxy]ethylamino]benzamide

4-[2-[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]ethoxy]ethylamino]benzamide (PubChem CID 142742947) has the molecular formula C42H64N6O7 and a molecular weight of 765.01 g/mol. Its IUPAC name is 4-[2-[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]ethoxy]ethylamino]benzamide.

Molecular Properties

• Compound Name: 4-[2-[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]ethoxy]ethylamino]benzamide
• PubChem CID: 142742947
• Molecular Formula: C42H64N6O7
• Molecular Weight: 765.01 g/mol
• Exact Mass: 764.48
• IUPAC Name: 4-[2-[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]ethoxy]ethylamino]benzamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC2CCN(CCc3ccc(OCCOCCOCCOCCNc4ccc(C(N)=O)cc4)cc3)CC21)C1CCCCC1
• InChI: InChI=1S/C42H64N6O7/c1-31(44-2)41(50)46-39(34-6-4-3-5-7-34)42(51)48-22-18-33-17-21-47(30-38(33)48)20-16-32-8-14-37(15-9-32)55-29-28-54-27-26-53-25-24-52-23-19-45-36-12-10-35(11-13-36)40(43)49/h8-15,31,33-34,38-39,44-45H,3-7,16-30H2,1-2H3,(H2,43,49)(H,46,50)/t31-,33?,38?,39-/m0/s1
• InChIKey: SBPUIWOEUGVOHB-VBOVTYAJSA-N
• XLogP: 3.46
• TPSA: 156.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	765.01
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	4
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 4-[2-[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]ethoxy]ethylamino]benzamide?

The IUPAC name of 4-[2-[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]ethoxy]ethylamino]benzamide (CID 142742947) is 4-[2-[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]ethoxy]ethylamino]benzamide.

What is the SMILES notation for 4-[2-[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]ethoxy]ethylamino]benzamide?

The canonical SMILES for 4-[2-[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]ethoxy]ethylamino]benzamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC2CCN(CCc3ccc(OCCOCCOCCOCCNc4ccc(C(N)=O)cc4)cc3)CC21)C1CCCCC1.

What is the InChIKey of 4-[2-[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]ethoxy]ethylamino]benzamide?

The InChIKey is SBPUIWOEUGVOHB-VBOVTYAJSA-N. The full InChI is InChI=1S/C42H64N6O7/c1-31(44-2)41(50)46-39(34-6-4-3-5-7-34)42(51)48-22-18-33-17-21-47(30-38(33)48)20-16-32-8-14-37(15-9-32)55-29-28-54-27-26-53-25-24-52-23-19-45-36-12-10-35(11-13-36)40(43)49/h8-15,31,33-34,38-39,44-45H,3-7,16-30H2,1-2H3,(H2,43,49)(H,46,50)/t31-,33?,38?,39-/m0/s1.

What are the key properties of 4-[2-[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]ethoxy]ethylamino]benzamide?

4-[2-[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]ethoxy]ethylamino]benzamide has a molecular weight of 765.01 g/mol, XLogP of 3.46, 23 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[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]ethoxy]ethylamino]benzamide is sourced from PubChem (CID 142742947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).