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

C53H76N10O5 — CID 126552009

IUPAC(2S)-N-[(1S)-2-[(3aS,7aR)-6-[2-[4-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]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(OCCOCCOC4CCC(Nc5nccc(-c6cnn(Cc7ccccc7)c6N(C)C)n5)CC4)cc3)C[C@@H]21)C1CCCCC1
InChIInChI=1S/C53H76N10O5/c1-38(54-2)50(64)59-49(42-13-9-6-10-14-42)52(65)62-30-26-41-25-29-61(37-48(41)62)28-24-39-15-19-44(20-16-39)67-33-31-66-32-34-68-45-21-17-43(18-22-45)57-53-55-27-23-47(58-53)46-35-56-63(51(46)60(3)4)36-40-11-7-5-8-12-40/h5,7-8,11-12,15-16,19-20,23,27,35,38,41-43,45,48-49,54H,6,9-10,13-14,17-18,21-22,24-26,28-34,36-37H2,1-4H3,(H,59,64)(H,55,57,58)/t38-,41-,43?,45?,48-,49-/m0/s1
InChIKeyTWKVLAHRZNOTKL-NSTQIZCKSA-N
MW933.26 g/mol
LogP6.43
Rot. Bonds22

About (2S)-N-[(1S)-2-[(3aS,7aR)-6-[2-[4-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]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-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]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 126552009) has the molecular formula C53H76N10O5 and a molecular weight of 933.26 g/mol. Its IUPAC name is (2S)-N-[(1S)-2-[(3aS,7aR)-6-[2-[4-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]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-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]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 CID126552009
Molecular FormulaC53H76N10O5
Molecular Weight933.26 g/mol
Exact Mass932.60
IUPAC Name(2S)-N-[(1S)-2-[(3aS,7aR)-6-[2-[4-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]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(OCCOCCOC4CCC(Nc5nccc(-c6cnn(Cc7ccccc7)c6N(C)C)n5)CC4)cc3)C[C@@H]21)C1CCCCC1
InChIInChI=1S/C53H76N10O5/c1-38(54-2)50(64)59-49(42-13-9-6-10-14-42)52(65)62-30-26-41-25-29-61(37-48(41)62)28-24-39-15-19-44(20-16-39)67-33-31-66-32-34-68-45-21-17-43(18-22-45)57-53-55-27-23-47(58-53)46-35-56-63(51(46)60(3)4)36-40-11-7-5-8-12-40/h5,7-8,11-12,15-16,19-20,23,27,35,38,41-43,45,48-49,54H,6,9-10,13-14,17-18,21-22,24-26,28-34,36-37H2,1-4H3,(H,59,64)(H,55,57,58)/t38-,41-,43?,45?,48-,49-/m0/s1
InChIKeyTWKVLAHRZNOTKL-NSTQIZCKSA-N
XLogP6.43
TPSA151.24 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500933.26
LogP ≤ 56.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]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-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]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-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]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 126552009) is (2S)-N-[(1S)-2-[(3aS,7aR)-6-[2-[4-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]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-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]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-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]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(OCCOCCOC4CCC(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-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]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 TWKVLAHRZNOTKL-NSTQIZCKSA-N. The full InChI is InChI=1S/C53H76N10O5/c1-38(54-2)50(64)59-49(42-13-9-6-10-14-42)52(65)62-30-26-41-25-29-61(37-48(41)62)28-24-39-15-19-44(20-16-39)67-33-31-66-32-34-68-45-21-17-43(18-22-45)57-53-55-27-23-47(58-53)46-35-56-63(51(46)60(3)4)36-40-11-7-5-8-12-40/h5,7-8,11-12,15-16,19-20,23,27,35,38,41-43,45,48-49,54H,6,9-10,13-14,17-18,21-22,24-26,28-34,36-37H2,1-4H3,(H,59,64)(H,55,57,58)/t38-,41-,43?,45?,48-,49-/m0/s1.
What are the key properties of (2S)-N-[(1S)-2-[(3aS,7aR)-6-[2-[4-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]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-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]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 933.26 g/mol, XLogP of 6.43, 22 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-2-[(3aS,7aR)-6-[2-[4-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]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 126552009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).