(2S)-N-[(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]-2-(methylamino)propanamide

C59H88N10O8 — CID 126511573

IUPAC(2S)-N-[(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]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC2CCN(CCc3ccc(OCCOCCOCCOCCOCCOC4CCC(Nc5nccc(-c6cnn(Cc7ccccc7)c6N(C)C)n5)CC4)cc3)CC21)C1CCCCC1
InChIInChI=1S/C59H88N10O8/c1-44(60-2)56(70)65-55(48-13-9-6-10-14-48)58(71)68-30-26-47-25-29-67(43-54(47)68)28-24-45-15-19-50(20-16-45)76-39-37-74-35-33-72-31-32-73-34-36-75-38-40-77-51-21-17-49(18-22-51)63-59-61-27-23-53(64-59)52-41-62-69(57(52)66(3)4)42-46-11-7-5-8-12-46/h5,7-8,11-12,15-16,19-20,23,27,41,44,47-49,51,54-55,60H,6,9-10,13-14,17-18,21-22,24-26,28-40,42-43H2,1-4H3,(H,65,70)(H,61,63,64)/t44-,47?,49?,51?,54?,55-/m0/s1
InChIKeyFXWMUVCDXGNOSR-MIXQSMAISA-N
MW1065.41 g/mol
LogP6.48
Rot. Bonds31

About (2S)-N-[(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]-2-(methylamino)propanamide

(2S)-N-[(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]-2-(methylamino)propanamide (PubChem CID 126511573) has the molecular formula C59H88N10O8 and a molecular weight of 1065.41 g/mol. Its IUPAC name is (2S)-N-[(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]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(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]-2-(methylamino)propanamide
PubChem CID126511573
Molecular FormulaC59H88N10O8
Molecular Weight1065.41 g/mol
Exact Mass1064.68
IUPAC Name(2S)-N-[(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]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC2CCN(CCc3ccc(OCCOCCOCCOCCOCCOC4CCC(Nc5nccc(-c6cnn(Cc7ccccc7)c6N(C)C)n5)CC4)cc3)CC21)C1CCCCC1
InChIInChI=1S/C59H88N10O8/c1-44(60-2)56(70)65-55(48-13-9-6-10-14-48)58(71)68-30-26-47-25-29-67(43-54(47)68)28-24-45-15-19-50(20-16-45)76-39-37-74-35-33-72-31-32-73-34-36-75-38-40-77-51-21-17-49(18-22-51)63-59-61-27-23-53(64-59)52-41-62-69(57(52)66(3)4)42-46-11-7-5-8-12-46/h5,7-8,11-12,15-16,19-20,23,27,41,44,47-49,51,54-55,60H,6,9-10,13-14,17-18,21-22,24-26,28-40,42-43H2,1-4H3,(H,65,70)(H,61,63,64)/t44-,47?,49?,51?,54?,55-/m0/s1
InChIKeyFXWMUVCDXGNOSR-MIXQSMAISA-N
XLogP6.48
TPSA178.93 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds31
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001065.41
LogP ≤ 56.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (2S)-N-[(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]-2-(methylamino)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(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]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(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]-2-(methylamino)propanamide (CID 126511573) is (2S)-N-[(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]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(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]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(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]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC2CCN(CCc3ccc(OCCOCCOCCOCCOCCOC4CCC(Nc5nccc(-c6cnn(Cc7ccccc7)c6N(C)C)n5)CC4)cc3)CC21)C1CCCCC1.
What is the InChIKey of (2S)-N-[(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]-2-(methylamino)propanamide?
The InChIKey is FXWMUVCDXGNOSR-MIXQSMAISA-N. The full InChI is InChI=1S/C59H88N10O8/c1-44(60-2)56(70)65-55(48-13-9-6-10-14-48)58(71)68-30-26-47-25-29-67(43-54(47)68)28-24-45-15-19-50(20-16-45)76-39-37-74-35-33-72-31-32-73-34-36-75-38-40-77-51-21-17-49(18-22-51)63-59-61-27-23-53(64-59)52-41-62-69(57(52)66(3)4)42-46-11-7-5-8-12-46/h5,7-8,11-12,15-16,19-20,23,27,41,44,47-49,51,54-55,60H,6,9-10,13-14,17-18,21-22,24-26,28-40,42-43H2,1-4H3,(H,65,70)(H,61,63,64)/t44-,47?,49?,51?,54?,55-/m0/s1.
What are the key properties of (2S)-N-[(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]-2-(methylamino)propanamide?
(2S)-N-[(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]-2-(methylamino)propanamide has a molecular weight of 1065.41 g/mol, XLogP of 6.48, 31 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(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]-2-(methylamino)propanamide is sourced from PubChem (CID 126511573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).