(2S)-N-[2-[(2S)-2-[4-[4-[2-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide

C59H78N10O7S — CID 167077678

About (2S)-N-[2-[(2S)-2-[4-[4-[2-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide

(2S)-N-[2-[(2S)-2-[4-[4-[2-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 167077678) has the molecular formula C59H78N10O7S and a molecular weight of 1071.40 g/mol. Its IUPAC name is (2S)-N-[2-[(2S)-2-[4-[4-[2-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: (2S)-N-[2-[(2S)-2-[4-[4-[2-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
• PubChem CID: 167077678
• Molecular Formula: C59H78N10O7S
• Molecular Weight: 1071.40 g/mol
• Exact Mass: 1070.58
• IUPAC Name: (2S)-N-[2-[(2S)-2-[4-[4-[2-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
• SMILES: CN[C@@H](C)C(=O)NC(C(=O)N1CCC[C@H]1c1nc(-c2ccc(OCCOCCOCCOCCOC3CCC(Nc4nccc(-c5cnn(Cc6ccccc6)c5N(C)C)n4)CC3)c3ccccc23)cs1)C1CCCCC1
• InChI: InChI=1S/C59H78N10O7S/c1-41(60-2)55(70)66-54(43-16-9-6-10-17-43)58(71)68-29-13-20-52(68)56-64-51(40-77-56)47-25-26-53(48-19-12-11-18-46(47)48)76-37-35-74-33-31-72-30-32-73-34-36-75-45-23-21-44(22-24-45)63-59-61-28-27-50(65-59)49-38-62-69(57(49)67(3)4)39-42-14-7-5-8-15-42/h5,7-8,11-12,14-15,18-19,25-28,38,40-41,43-45,52,54,60H,6,9-10,13,16-17,20-24,29-37,39H2,1-4H3,(H,66,70)(H,61,63,65)/t41-,44?,45?,52-,54?/m0/s1
• InChIKey: BJGJJHVCIILQID-BBGVPLFDSA-N
• XLogP: 8.94
• TPSA: 179.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 27
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1071.40
LogP ≤ 5	8.94
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)-N-[2-[(2S)-2-[4-[4-[2-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?

The IUPAC name of (2S)-N-[2-[(2S)-2-[4-[4-[2-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide (CID 167077678) is (2S)-N-[2-[(2S)-2-[4-[4-[2-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide.

What is the SMILES notation for (2S)-N-[2-[(2S)-2-[4-[4-[2-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?

The canonical SMILES for (2S)-N-[2-[(2S)-2-[4-[4-[2-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)NC(C(=O)N1CCC[C@H]1c1nc(-c2ccc(OCCOCCOCCOCCOC3CCC(Nc4nccc(-c5cnn(Cc6ccccc6)c5N(C)C)n4)CC3)c3ccccc23)cs1)C1CCCCC1.

What is the InChIKey of (2S)-N-[2-[(2S)-2-[4-[4-[2-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?

The InChIKey is BJGJJHVCIILQID-BBGVPLFDSA-N. The full InChI is InChI=1S/C59H78N10O7S/c1-41(60-2)55(70)66-54(43-16-9-6-10-17-43)58(71)68-29-13-20-52(68)56-64-51(40-77-56)47-25-26-53(48-19-12-11-18-46(47)48)76-37-35-74-33-31-72-30-32-73-34-36-75-45-23-21-44(22-24-45)63-59-61-28-27-50(65-59)49-38-62-69(57(49)67(3)4)39-42-14-7-5-8-15-42/h5,7-8,11-12,14-15,18-19,25-28,38,40-41,43-45,52,54,60H,6,9-10,13,16-17,20-24,29-37,39H2,1-4H3,(H,66,70)(H,61,63,65)/t41-,44?,45?,52-,54?/m0/s1.

What are the key properties of (2S)-N-[2-[(2S)-2-[4-[4-[2-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?

(2S)-N-[2-[(2S)-2-[4-[4-[2-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 1071.40 g/mol, XLogP of 8.94, 27 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[2-[(2S)-2-[4-[4-[2-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 167077678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).