[(2S)-1-[[(1S)-2-[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]-methylcarbamic acid

C60H88N10O10 — CID 126511587

About [(2S)-1-[[(1S)-2-[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]-methylcarbamic acid

[(2S)-1-[[(1S)-2-[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]-methylcarbamic acid (PubChem CID 126511587) has the molecular formula C60H88N10O10 and a molecular weight of 1109.42 g/mol. Its IUPAC name is [(2S)-1-[[(1S)-2-[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]-methylcarbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[[(1S)-2-[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]-methylcarbamic acid
• PubChem CID: 126511587
• Molecular Formula: C60H88N10O10
• Molecular Weight: 1109.42 g/mol
• Exact Mass: 1108.67
• IUPAC Name: [(2S)-1-[[(1S)-2-[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]-methylcarbamic acid
• SMILES: C[C@@H](C(=O)N[C@H](C(=O)N1CCC2CCN(CCc3ccc(OCCOCCOCCOCCOCCOC4CCC(Nc5nccc(-c6cnn(Cc7ccccc7)c6N(C)C)n5)CC4)cc3)CC21)C1CCCCC1)N(C)C(=O)O
• InChI: InChI=1S/C60H88N10O10/c1-44(67(4)60(73)74)56(71)65-55(48-13-9-6-10-14-48)58(72)69-30-26-47-25-29-68(43-54(47)69)28-24-45-15-19-50(20-16-45)79-39-37-77-35-33-75-31-32-76-34-36-78-38-40-80-51-21-17-49(18-22-51)63-59-61-27-23-53(64-59)52-41-62-70(57(52)66(2)3)42-46-11-7-5-8-12-46/h5,7-8,11-12,15-16,19-20,23,27,41,44,47-49,51,54-55H,6,9-10,13-14,17-18,21-22,24-26,28-40,42-43H2,1-4H3,(H,65,71)(H,73,74)(H,61,63,64)/t44-,47?,49?,51?,54?,55-/m0/s1
• InChIKey: OOFOHTSBTSWICE-MIXQSMAISA-N
• XLogP: 6.87
• TPSA: 207.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 31
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1109.42
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(1S)-2-[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]-methylcarbamic acid?

The IUPAC name of [(2S)-1-[[(1S)-2-[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]-methylcarbamic acid (CID 126511587) is [(2S)-1-[[(1S)-2-[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]-methylcarbamic acid.

What is the SMILES notation for [(2S)-1-[[(1S)-2-[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]-methylcarbamic acid?

The canonical SMILES for [(2S)-1-[[(1S)-2-[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]-methylcarbamic acid is C[C@@H](C(=O)N[C@H](C(=O)N1CCC2CCN(CCc3ccc(OCCOCCOCCOCCOCCOC4CCC(Nc5nccc(-c6cnn(Cc7ccccc7)c6N(C)C)n5)CC4)cc3)CC21)C1CCCCC1)N(C)C(=O)O.

What is the InChIKey of [(2S)-1-[[(1S)-2-[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]-methylcarbamic acid?

The InChIKey is OOFOHTSBTSWICE-MIXQSMAISA-N. The full InChI is InChI=1S/C60H88N10O10/c1-44(67(4)60(73)74)56(71)65-55(48-13-9-6-10-14-48)58(72)69-30-26-47-25-29-68(43-54(47)69)28-24-45-15-19-50(20-16-45)79-39-37-77-35-33-75-31-32-76-34-36-78-38-40-80-51-21-17-49(18-22-51)63-59-61-27-23-53(64-59)52-41-62-70(57(52)66(2)3)42-46-11-7-5-8-12-46/h5,7-8,11-12,15-16,19-20,23,27,41,44,47-49,51,54-55H,6,9-10,13-14,17-18,21-22,24-26,28-40,42-43H2,1-4H3,(H,65,71)(H,73,74)(H,61,63,64)/t44-,47?,49?,51?,54?,55-/m0/s1.

What are the key properties of [(2S)-1-[[(1S)-2-[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]-methylcarbamic acid?

[(2S)-1-[[(1S)-2-[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]-methylcarbamic acid has a molecular weight of 1109.42 g/mol, XLogP of 6.87, 31 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(1S)-2-[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]-methylcarbamic acid is sourced from PubChem (CID 126511587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).