(2S)-N-[(1S)-2-[(3aS,7aR)-6-[2-[4-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]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

C55H80N10O6 — CID 126552010

IUPAC(2S)-N-[(1S)-2-[(3aS,7aR)-6-[2-[4-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]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)N1CC[C@@H]2CCN(CCc3ccc(OCCOCCOCCOC4CCC(Nc5nccc(-c6cnn(Cc7ccccc7)c6N(C)C)n5)CC4)cc3)C[C@@H]21)C1CCCCC1
InChIInChI=1S/C55H80N10O6/c1-40(56-2)52(66)61-51(44-13-9-6-10-14-44)54(67)64-30-26-43-25-29-63(39-50(43)64)28-24-41-15-19-46(20-16-41)70-35-33-68-31-32-69-34-36-71-47-21-17-45(18-22-47)59-55-57-27-23-49(60-55)48-37-58-65(53(48)62(3)4)38-42-11-7-5-8-12-42/h5,7-8,11-12,15-16,19-20,23,27,37,40,43-45,47,50-51,56H,6,9-10,13-14,17-18,21-22,24-26,28-36,38-39H2,1-4H3,(H,61,66)(H,57,59,60)/t40-,43-,45?,47?,50-,51-/m0/s1
InChIKeyULWXNIZDKJVXJF-XRKWFRPUSA-N
MW977.31 g/mol
LogP6.44
Rot. Bonds25

About (2S)-N-[(1S)-2-[(3aS,7aR)-6-[2-[4-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]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-[(3aS,7aR)-6-[2-[4-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]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 126552010) has the molecular formula C55H80N10O6 and a molecular weight of 977.31 g/mol. Its IUPAC name is (2S)-N-[(1S)-2-[(3aS,7aR)-6-[2-[4-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]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-[(3aS,7aR)-6-[2-[4-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]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 CID126552010
Molecular FormulaC55H80N10O6
Molecular Weight977.31 g/mol
Exact Mass976.63
IUPAC Name(2S)-N-[(1S)-2-[(3aS,7aR)-6-[2-[4-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]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)N1CC[C@@H]2CCN(CCc3ccc(OCCOCCOCCOC4CCC(Nc5nccc(-c6cnn(Cc7ccccc7)c6N(C)C)n5)CC4)cc3)C[C@@H]21)C1CCCCC1
InChIInChI=1S/C55H80N10O6/c1-40(56-2)52(66)61-51(44-13-9-6-10-14-44)54(67)64-30-26-43-25-29-63(39-50(43)64)28-24-41-15-19-46(20-16-41)70-35-33-68-31-32-69-34-36-71-47-21-17-45(18-22-47)59-55-57-27-23-49(60-55)48-37-58-65(53(48)62(3)4)38-42-11-7-5-8-12-42/h5,7-8,11-12,15-16,19-20,23,27,37,40,43-45,47,50-51,56H,6,9-10,13-14,17-18,21-22,24-26,28-36,38-39H2,1-4H3,(H,61,66)(H,57,59,60)/t40-,43-,45?,47?,50-,51-/m0/s1
InChIKeyULWXNIZDKJVXJF-XRKWFRPUSA-N
XLogP6.44
TPSA160.47 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500977.31
LogP ≤ 56.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (2S)-N-[(1S)-2-[(3aS,7aR)-6-[2-[4-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]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-[(3aS,7aR)-6-[2-[4-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]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-[(3aS,7aR)-6-[2-[4-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]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 126552010) is (2S)-N-[(1S)-2-[(3aS,7aR)-6-[2-[4-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]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-[(3aS,7aR)-6-[2-[4-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]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-[(3aS,7aR)-6-[2-[4-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]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)N1CC[C@@H]2CCN(CCc3ccc(OCCOCCOCCOC4CCC(Nc5nccc(-c6cnn(Cc7ccccc7)c6N(C)C)n5)CC4)cc3)C[C@@H]21)C1CCCCC1.
What is the InChIKey of (2S)-N-[(1S)-2-[(3aS,7aR)-6-[2-[4-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]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 ULWXNIZDKJVXJF-XRKWFRPUSA-N. The full InChI is InChI=1S/C55H80N10O6/c1-40(56-2)52(66)61-51(44-13-9-6-10-14-44)54(67)64-30-26-43-25-29-63(39-50(43)64)28-24-41-15-19-46(20-16-41)70-35-33-68-31-32-69-34-36-71-47-21-17-45(18-22-47)59-55-57-27-23-49(60-55)48-37-58-65(53(48)62(3)4)38-42-11-7-5-8-12-42/h5,7-8,11-12,15-16,19-20,23,27,37,40,43-45,47,50-51,56H,6,9-10,13-14,17-18,21-22,24-26,28-36,38-39H2,1-4H3,(H,61,66)(H,57,59,60)/t40-,43-,45?,47?,50-,51-/m0/s1.
What are the key properties of (2S)-N-[(1S)-2-[(3aS,7aR)-6-[2-[4-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]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-[(3aS,7aR)-6-[2-[4-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]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 977.31 g/mol, XLogP of 6.44, 25 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-2-[(3aS,7aR)-6-[2-[4-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]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 126552010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).