N-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethyl]-3-[4-[2-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]ethyl]piperazin-1-yl]propanamide

C62H86F2N14O6S — CID 174278090

About N-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethyl]-3-[4-[2-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]ethyl]piperazin-1-yl]propanamide

N-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethyl]-3-[4-[2-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]ethyl]piperazin-1-yl]propanamide (PubChem CID 174278090) has the molecular formula C62H86F2N14O6S and a molecular weight of 1193.52 g/mol. Its IUPAC name is N-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethyl]-3-[4-[2-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]ethyl]piperazin-1-yl]propanamide.

Molecular Properties

• Compound Name: N-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethyl]-3-[4-[2-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]ethyl]piperazin-1-yl]propanamide
• PubChem CID: 174278090
• Molecular Formula: C62H86F2N14O6S
• Molecular Weight: 1193.52 g/mol
• Exact Mass: 1192.65
• IUPAC Name: N-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethyl]-3-[4-[2-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]ethyl]piperazin-1-yl]propanamide
• SMILES: CNCC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(OCCNC(=O)CCN3CCN(CCNc4cc(N5CCC6(CC5)CN(c5cc(F)c(CN7CCC(C)(C)CC7)cc5F)CC(=O)N6)ncn4)CC3)c2)cs1)C1CCCCC1
• InChI: InChI=1S/C62H86F2N14O6S/c1-61(2)15-23-75(24-16-61)38-45-34-48(64)51(35-47(45)63)77-39-56(81)72-62(41-77)17-25-76(26-18-62)53-36-52(68-42-69-53)66-19-27-74-30-28-73(29-31-74)22-14-54(79)67-20-32-84-46-12-7-11-44(33-46)58(82)49-40-85-59(70-49)50-13-8-21-78(50)60(83)57(71-55(80)37-65-3)43-9-5-4-6-10-43/h7,11-12,33-36,40,42-43,50,57,65H,4-6,8-10,13-32,37-39,41H2,1-3H3,(H,67,79)(H,71,80)(H,72,81)(H,66,68,69)/t50-,57-/m0/s1
• InChIKey: SRFGMVZWRJDTGL-SIMLBDIOSA-N
• XLogP: 5.60
• TPSA: 212.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 23
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1193.52
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethyl]-3-[4-[2-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]ethyl]piperazin-1-yl]propanamide?

The IUPAC name of N-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethyl]-3-[4-[2-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]ethyl]piperazin-1-yl]propanamide (CID 174278090) is N-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethyl]-3-[4-[2-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]ethyl]piperazin-1-yl]propanamide.

What is the SMILES notation for N-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethyl]-3-[4-[2-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]ethyl]piperazin-1-yl]propanamide?

The canonical SMILES for N-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethyl]-3-[4-[2-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]ethyl]piperazin-1-yl]propanamide is CNCC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(OCCNC(=O)CCN3CCN(CCNc4cc(N5CCC6(CC5)CN(c5cc(F)c(CN7CCC(C)(C)CC7)cc5F)CC(=O)N6)ncn4)CC3)c2)cs1)C1CCCCC1.

What is the InChIKey of N-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethyl]-3-[4-[2-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]ethyl]piperazin-1-yl]propanamide?

The InChIKey is SRFGMVZWRJDTGL-SIMLBDIOSA-N. The full InChI is InChI=1S/C62H86F2N14O6S/c1-61(2)15-23-75(24-16-61)38-45-34-48(64)51(35-47(45)63)77-39-56(81)72-62(41-77)17-25-76(26-18-62)53-36-52(68-42-69-53)66-19-27-74-30-28-73(29-31-74)22-14-54(79)67-20-32-84-46-12-7-11-44(33-46)58(82)49-40-85-59(70-49)50-13-8-21-78(50)60(83)57(71-55(80)37-65-3)43-9-5-4-6-10-43/h7,11-12,33-36,40,42-43,50,57,65H,4-6,8-10,13-32,37-39,41H2,1-3H3,(H,67,79)(H,71,80)(H,72,81)(H,66,68,69)/t50-,57-/m0/s1.

What are the key properties of N-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethyl]-3-[4-[2-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]ethyl]piperazin-1-yl]propanamide?

N-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethyl]-3-[4-[2-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]ethyl]piperazin-1-yl]propanamide has a molecular weight of 1193.52 g/mol, XLogP of 5.60, 23 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethyl]-3-[4-[2-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]ethyl]piperazin-1-yl]propanamide is sourced from PubChem (CID 174278090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).