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

C57H84N10O7 — CID 126552014

IUPAC(2S)-N-[(1S)-2-[(3aS,7aR)-6-[2-[4-[2-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]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)N1CC[C@@H]2CCN(CCc3ccc(OCCOCCOCCOCCOC4CCC(Nc5nccc(-c6cnn(Cc7ccccc7)c6N(C)C)n5)CC4)cc3)C[C@@H]21)C1CCCCC1
InChIInChI=1S/C57H84N10O7/c1-42(58-2)54(68)63-53(46-13-9-6-10-14-46)56(69)66-30-26-45-25-29-65(41-52(45)66)28-24-43-15-19-48(20-16-43)73-37-35-71-33-31-70-32-34-72-36-38-74-49-21-17-47(18-22-49)61-57-59-27-23-51(62-57)50-39-60-67(55(50)64(3)4)40-44-11-7-5-8-12-44/h5,7-8,11-12,15-16,19-20,23,27,39,42,45-47,49,52-53,58H,6,9-10,13-14,17-18,21-22,24-26,28-38,40-41H2,1-4H3,(H,63,68)(H,59,61,62)/t42-,45-,47?,49?,52-,53-/m0/s1
InChIKeyWVQKLORMOMCWAZ-HWQJSMHMSA-N
MW1021.36 g/mol
LogP6.46
Rot. Bonds28

About (2S)-N-[(1S)-2-[(3aS,7aR)-6-[2-[4-[2-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]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-[(3aS,7aR)-6-[2-[4-[2-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]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 126552014) has the molecular formula C57H84N10O7 and a molecular weight of 1021.36 g/mol. Its IUPAC name is (2S)-N-[(1S)-2-[(3aS,7aR)-6-[2-[4-[2-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]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-[(3aS,7aR)-6-[2-[4-[2-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]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 CID126552014
Molecular FormulaC57H84N10O7
Molecular Weight1021.36 g/mol
Exact Mass1020.65
IUPAC Name(2S)-N-[(1S)-2-[(3aS,7aR)-6-[2-[4-[2-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]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)N1CC[C@@H]2CCN(CCc3ccc(OCCOCCOCCOCCOC4CCC(Nc5nccc(-c6cnn(Cc7ccccc7)c6N(C)C)n5)CC4)cc3)C[C@@H]21)C1CCCCC1
InChIInChI=1S/C57H84N10O7/c1-42(58-2)54(68)63-53(46-13-9-6-10-14-46)56(69)66-30-26-45-25-29-65(41-52(45)66)28-24-43-15-19-48(20-16-43)73-37-35-71-33-31-70-32-34-72-36-38-74-49-21-17-47(18-22-49)61-57-59-27-23-51(62-57)50-39-60-67(55(50)64(3)4)40-44-11-7-5-8-12-44/h5,7-8,11-12,15-16,19-20,23,27,39,42,45-47,49,52-53,58H,6,9-10,13-14,17-18,21-22,24-26,28-38,40-41H2,1-4H3,(H,63,68)(H,59,61,62)/t42-,45-,47?,49?,52-,53-/m0/s1
InChIKeyWVQKLORMOMCWAZ-HWQJSMHMSA-N
XLogP6.46
TPSA169.70 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds28
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001021.36
LogP ≤ 56.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

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-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-2-[(3aS,7aR)-6-[2-[4-[2-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]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-[(3aS,7aR)-6-[2-[4-[2-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]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 126552014) is (2S)-N-[(1S)-2-[(3aS,7aR)-6-[2-[4-[2-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]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-[(3aS,7aR)-6-[2-[4-[2-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]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-[(3aS,7aR)-6-[2-[4-[2-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]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)N1CC[C@@H]2CCN(CCc3ccc(OCCOCCOCCOCCOC4CCC(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-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]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 WVQKLORMOMCWAZ-HWQJSMHMSA-N. The full InChI is InChI=1S/C57H84N10O7/c1-42(58-2)54(68)63-53(46-13-9-6-10-14-46)56(69)66-30-26-45-25-29-65(41-52(45)66)28-24-43-15-19-48(20-16-43)73-37-35-71-33-31-70-32-34-72-36-38-74-49-21-17-47(18-22-49)61-57-59-27-23-51(62-57)50-39-60-67(55(50)64(3)4)40-44-11-7-5-8-12-44/h5,7-8,11-12,15-16,19-20,23,27,39,42,45-47,49,52-53,58H,6,9-10,13-14,17-18,21-22,24-26,28-38,40-41H2,1-4H3,(H,63,68)(H,59,61,62)/t42-,45-,47?,49?,52-,53-/m0/s1.
What are the key properties of (2S)-N-[(1S)-2-[(3aS,7aR)-6-[2-[4-[2-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]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-[(3aS,7aR)-6-[2-[4-[2-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]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 1021.36 g/mol, XLogP of 6.46, 28 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-2-[(3aS,7aR)-6-[2-[4-[2-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]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 126552014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).