(2S)-1-[(2S)-2-[10-[4-[[[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]methyl]triazol-1-yl]decanoylamino]-3,3-dimethylbutyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-oxidopyrrolidin-1-ium-2-carboxamide

C62H88F2N14O4S — CID 177194631

About (2S)-1-[(2S)-2-[10-[4-[[[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]methyl]triazol-1-yl]decanoylamino]-3,3-dimethylbutyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-oxidopyrrolidin-1-ium-2-carboxamide

(2S)-1-[(2S)-2-[10-[4-[[[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]methyl]triazol-1-yl]decanoylamino]-3,3-dimethylbutyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-oxidopyrrolidin-1-ium-2-carboxamide (PubChem CID 177194631) has the molecular formula C62H88F2N14O4S and a molecular weight of 1163.54 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[10-[4-[[[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]methyl]triazol-1-yl]decanoylamino]-3,3-dimethylbutyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-oxidopyrrolidin-1-ium-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[10-[4-[[[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]methyl]triazol-1-yl]decanoylamino]-3,3-dimethylbutyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-oxidopyrrolidin-1-ium-2-carboxamide
• PubChem CID: 177194631
• Molecular Formula: C62H88F2N14O4S
• Molecular Weight: 1163.54 g/mol
• Exact Mass: 1162.68
• IUPAC Name: (2S)-1-[(2S)-2-[10-[4-[[[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]methyl]triazol-1-yl]decanoylamino]-3,3-dimethylbutyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-oxidopyrrolidin-1-ium-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2CCC[N+]2([O-])C[C@@H](NC(=O)CCCCCCCCCn2cc(CNc3cc(N4CCC5(CC4)CN(c4cc(F)c(CN6CCC(C)(C)CC6)cc4F)CC(=O)N5)ncn3)nn2)C(C)(C)C)cc1
• InChI: InChI=1S/C62H88F2N14O4S/c1-43(45-18-20-46(21-19-45)58-44(2)68-42-83-58)69-59(81)52-16-15-31-78(52,82)39-53(60(3,4)5)70-56(79)17-13-11-9-8-10-12-14-26-77-37-48(72-73-77)35-65-54-34-55(67-41-66-54)75-29-24-62(25-30-75)40-76(38-57(80)71-62)51-33-49(63)47(32-50(51)64)36-74-27-22-61(6,7)23-28-74/h18-21,32-34,37,41-43,52-53H,8-17,22-31,35-36,38-40H2,1-7H3,(H,69,81)(H,70,79)(H,71,80)(H,65,66,67)/t43-,52-,53+,78?/m0/s1
• InChIKey: CTPUQQACRLDSMW-DNVIXCMYSA-N
• XLogP: 9.99
• TPSA: 201.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 24
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1163.54
LogP ≤ 5	9.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[10-[4-[[[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]methyl]triazol-1-yl]decanoylamino]-3,3-dimethylbutyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-oxidopyrrolidin-1-ium-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-[10-[4-[[[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]methyl]triazol-1-yl]decanoylamino]-3,3-dimethylbutyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-oxidopyrrolidin-1-ium-2-carboxamide (CID 177194631) is (2S)-1-[(2S)-2-[10-[4-[[[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]methyl]triazol-1-yl]decanoylamino]-3,3-dimethylbutyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-oxidopyrrolidin-1-ium-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-[10-[4-[[[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]methyl]triazol-1-yl]decanoylamino]-3,3-dimethylbutyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-oxidopyrrolidin-1-ium-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-[10-[4-[[[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]methyl]triazol-1-yl]decanoylamino]-3,3-dimethylbutyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-oxidopyrrolidin-1-ium-2-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2CCC[N+]2([O-])C[C@@H](NC(=O)CCCCCCCCCn2cc(CNc3cc(N4CCC5(CC4)CN(c4cc(F)c(CN6CCC(C)(C)CC6)cc4F)CC(=O)N5)ncn3)nn2)C(C)(C)C)cc1.

What is the InChIKey of (2S)-1-[(2S)-2-[10-[4-[[[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]methyl]triazol-1-yl]decanoylamino]-3,3-dimethylbutyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-oxidopyrrolidin-1-ium-2-carboxamide?

The InChIKey is CTPUQQACRLDSMW-DNVIXCMYSA-N. The full InChI is InChI=1S/C62H88F2N14O4S/c1-43(45-18-20-46(21-19-45)58-44(2)68-42-83-58)69-59(81)52-16-15-31-78(52,82)39-53(60(3,4)5)70-56(79)17-13-11-9-8-10-12-14-26-77-37-48(72-73-77)35-65-54-34-55(67-41-66-54)75-29-24-62(25-30-75)40-76(38-57(80)71-62)51-33-49(63)47(32-50(51)64)36-74-27-22-61(6,7)23-28-74/h18-21,32-34,37,41-43,52-53H,8-17,22-31,35-36,38-40H2,1-7H3,(H,69,81)(H,70,79)(H,71,80)(H,65,66,67)/t43-,52-,53+,78?/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-[10-[4-[[[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]methyl]triazol-1-yl]decanoylamino]-3,3-dimethylbutyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-oxidopyrrolidin-1-ium-2-carboxamide?

(2S)-1-[(2S)-2-[10-[4-[[[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]methyl]triazol-1-yl]decanoylamino]-3,3-dimethylbutyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-oxidopyrrolidin-1-ium-2-carboxamide has a molecular weight of 1163.54 g/mol, XLogP of 9.99, 24 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[10-[4-[[[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]methyl]triazol-1-yl]decanoylamino]-3,3-dimethylbutyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-oxidopyrrolidin-1-ium-2-carboxamide is sourced from PubChem (CID 177194631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).