tert-butyl N-[(2S)-1-[[(1S)-2-[(3aS,7aR)-6-[2-[4-[2-[2-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]ethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

C128H192N20O20 — CID 159072289

About tert-butyl N-[(2S)-1-[[(1S)-2-[(3aS,7aR)-6-[2-[4-[2-[2-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]ethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-1-[[(1S)-2-[(3aS,7aR)-6-[2-[4-[2-[2-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]ethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 159072289) has the molecular formula C128H192N20O20 and a molecular weight of 2331.06 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(1S)-2-[(3aS,7aR)-6-[2-[4-[2-[2-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]ethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(1S)-2-[(3aS,7aR)-6-[2-[4-[2-[2-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]ethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• PubChem CID: 159072289
• Molecular Formula: C128H192N20O20
• Molecular Weight: 2331.06 g/mol
• Exact Mass: 2329.46
• IUPAC Name: tert-butyl N-[(2S)-1-[[(1S)-2-[(3aS,7aR)-6-[2-[4-[2-[2-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]ethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• SMILES: C[C@@H](C(=O)N[C@H](C(=O)N1CC[C@@H]2CCN(CCc3ccc(OCCOCCOCCOCCOCCOC4CCC(Nc5nccc(-c6cnn(Cc7ccccc7)c6N(C)C)n5)CC4)cc3)C[C@@H]21)C1CCCCC1)N(C)C(=O)OC(C)(C)C.C[C@@H](C(=O)N[C@H](C(=O)N1CC[C@@H]2CCN(CCc3ccc(OCCOCCOCCOCCOCCOC4CCC(Nc5nccc(-c6cnn(Cc7ccccc7)c6N(C)C)n5)CC4)cc3)C[C@@H]21)C1CCCCC1)N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/2C64H96N10O10/c2*1-47(71(7)63(77)84-64(2,3)4)59(75)69-58(51-16-12-9-13-17-51)61(76)73-33-29-50-28-32-72(46-57(50)73)31-27-48-18-22-53(23-19-48)82-42-40-80-38-36-78-34-35-79-37-39-81-41-43-83-54-24-20-52(21-25-54)67-62-65-30-26-56(68-62)55-44-66-74(60(55)70(5)6)45-49-14-10-8-11-15-49/h2*8,10-11,14-15,18-19,22-23,26,30,44,47,50-52,54,57-58H,9,12-13,16-17,20-21,24-25,27-29,31-43,45-46H2,1-7H3,(H,69,75)(H,65,67,68)/t2*47-,50-,52?,54?,57-,58-/m00/s1
• InChIKey: JZUUGCDEKYPXAO-YPRVAYMKSA-N
• XLogP: 16.25
• TPSA: 392.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 34
• Rotatable Bonds: 62
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2331.06
LogP ≤ 5	16.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(1S)-2-[(3aS,7aR)-6-[2-[4-[2-[2-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]ethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(1S)-2-[(3aS,7aR)-6-[2-[4-[2-[2-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]ethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 159072289) is tert-butyl N-[(2S)-1-[[(1S)-2-[(3aS,7aR)-6-[2-[4-[2-[2-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]ethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(1S)-2-[(3aS,7aR)-6-[2-[4-[2-[2-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]ethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(1S)-2-[(3aS,7aR)-6-[2-[4-[2-[2-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]ethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is C[C@@H](C(=O)N[C@H](C(=O)N1CC[C@@H]2CCN(CCc3ccc(OCCOCCOCCOCCOCCOC4CCC(Nc5nccc(-c6cnn(Cc7ccccc7)c6N(C)C)n5)CC4)cc3)C[C@@H]21)C1CCCCC1)N(C)C(=O)OC(C)(C)C.C[C@@H](C(=O)N[C@H](C(=O)N1CC[C@@H]2CCN(CCc3ccc(OCCOCCOCCOCCOCCOC4CCC(Nc5nccc(-c6cnn(Cc7ccccc7)c6N(C)C)n5)CC4)cc3)C[C@@H]21)C1CCCCC1)N(C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(1S)-2-[(3aS,7aR)-6-[2-[4-[2-[2-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]ethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The InChIKey is JZUUGCDEKYPXAO-YPRVAYMKSA-N. The full InChI is InChI=1S/2C64H96N10O10/c2*1-47(71(7)63(77)84-64(2,3)4)59(75)69-58(51-16-12-9-13-17-51)61(76)73-33-29-50-28-32-72(46-57(50)73)31-27-48-18-22-53(23-19-48)82-42-40-80-38-36-78-34-35-79-37-39-81-41-43-83-54-24-20-52(21-25-54)67-62-65-30-26-56(68-62)55-44-66-74(60(55)70(5)6)45-49-14-10-8-11-15-49/h2*8,10-11,14-15,18-19,22-23,26,30,44,47,50-52,54,57-58H,9,12-13,16-17,20-21,24-25,27-29,31-43,45-46H2,1-7H3,(H,69,75)(H,65,67,68)/t2*47-,50-,52?,54?,57-,58-/m00/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(1S)-2-[(3aS,7aR)-6-[2-[4-[2-[2-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]ethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

tert-butyl N-[(2S)-1-[[(1S)-2-[(3aS,7aR)-6-[2-[4-[2-[2-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]ethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 2331.06 g/mol, XLogP of 16.25, 62 rotatable bonds, 4 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(1S)-2-[(3aS,7aR)-6-[2-[4-[2-[2-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]ethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 159072289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).