N-[7-[ethoxy(oxido)phosphinothioyl]oxyheptyl]-4-[5-[2-[2-[2-[2-[2-fluoro-3-[[4-methyl-3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]carbamoylamino]-5-(trifluoromethyl)phenoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-4-oxobutanamide

C64H70F4N10O11PS- — CID 176755091

About N-[7-[ethoxy(oxido)phosphinothioyl]oxyheptyl]-4-[5-[2-[2-[2-[2-[2-fluoro-3-[[4-methyl-3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]carbamoylamino]-5-(trifluoromethyl)phenoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-4-oxobutanamide

N-[7-[ethoxy(oxido)phosphinothioyl]oxyheptyl]-4-[5-[2-[2-[2-[2-[2-fluoro-3-[[4-methyl-3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]carbamoylamino]-5-(trifluoromethyl)phenoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-4-oxobutanamide (PubChem CID 176755091) has the molecular formula C64H70F4N10O11PS- and a molecular weight of 1294.36 g/mol. Its IUPAC name is N-[7-[ethoxy(oxido)phosphinothioyl]oxyheptyl]-4-[5-[2-[2-[2-[2-[2-fluoro-3-[[4-methyl-3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]carbamoylamino]-5-(trifluoromethyl)phenoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-4-oxobutanamide.

Molecular Properties

• Compound Name: N-[7-[ethoxy(oxido)phosphinothioyl]oxyheptyl]-4-[5-[2-[2-[2-[2-[2-fluoro-3-[[4-methyl-3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]carbamoylamino]-5-(trifluoromethyl)phenoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-4-oxobutanamide
• PubChem CID: 176755091
• Molecular Formula: C64H70F4N10O11PS-
• Molecular Weight: 1294.36 g/mol
• Exact Mass: 1293.46
• IUPAC Name: N-[7-[ethoxy(oxido)phosphinothioyl]oxyheptyl]-4-[5-[2-[2-[2-[2-[2-fluoro-3-[[4-methyl-3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]carbamoylamino]-5-(trifluoromethyl)phenoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-4-oxobutanamide
• SMILES: CCOP([O-])(=S)OCCCCCCCNC(=O)CCC(=O)N1Cc2ccccc2-c2nnn(CCOCCOCCOCCOc3cc(C(F)(F)F)cc(NC(=O)Nc4ccc(C)c(Nc5ccc6c(c5)NC(=O)/C6=C\c5ccc[nH]5)c4)c3F)c2-c2ccccc21
• InChI: InChI=1S/C64H71F4N10O11PS/c1-3-88-90(83,91)89-28-12-6-4-5-11-25-70-57(79)23-24-58(80)77-41-43-14-7-8-16-48(43)60-61(50-17-9-10-18-55(50)77)78(76-75-60)27-29-84-30-31-85-32-33-86-34-35-87-56-37-44(64(66,67)68)36-54(59(56)65)74-63(82)72-47-20-19-42(2)52(39-47)71-46-21-22-49-51(38-45-15-13-26-69-45)62(81)73-53(49)40-46/h7-10,13-22,26,36-40,69,71H,3-6,11-12,23-25,27-35,41H2,1-2H3,(H,70,79)(H,73,81)(H,83,91)(H2,72,74,82)/p-1/b51-38-
• InChIKey: QKAWABCFYQMKDQ-LZADWSDZSA-M
• XLogP: 11.75
• TPSA: 256.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 32
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1294.36
LogP ≤ 5	11.75
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[7-[ethoxy(oxido)phosphinothioyl]oxyheptyl]-4-[5-[2-[2-[2-[2-[2-fluoro-3-[[4-methyl-3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]carbamoylamino]-5-(trifluoromethyl)phenoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-4-oxobutanamide?

The IUPAC name of N-[7-[ethoxy(oxido)phosphinothioyl]oxyheptyl]-4-[5-[2-[2-[2-[2-[2-fluoro-3-[[4-methyl-3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]carbamoylamino]-5-(trifluoromethyl)phenoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-4-oxobutanamide (CID 176755091) is N-[7-[ethoxy(oxido)phosphinothioyl]oxyheptyl]-4-[5-[2-[2-[2-[2-[2-fluoro-3-[[4-methyl-3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]carbamoylamino]-5-(trifluoromethyl)phenoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-4-oxobutanamide.

What is the SMILES notation for N-[7-[ethoxy(oxido)phosphinothioyl]oxyheptyl]-4-[5-[2-[2-[2-[2-[2-fluoro-3-[[4-methyl-3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]carbamoylamino]-5-(trifluoromethyl)phenoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-4-oxobutanamide?

The canonical SMILES for N-[7-[ethoxy(oxido)phosphinothioyl]oxyheptyl]-4-[5-[2-[2-[2-[2-[2-fluoro-3-[[4-methyl-3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]carbamoylamino]-5-(trifluoromethyl)phenoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-4-oxobutanamide is CCOP([O-])(=S)OCCCCCCCNC(=O)CCC(=O)N1Cc2ccccc2-c2nnn(CCOCCOCCOCCOc3cc(C(F)(F)F)cc(NC(=O)Nc4ccc(C)c(Nc5ccc6c(c5)NC(=O)/C6=C\c5ccc[nH]5)c4)c3F)c2-c2ccccc21.

What is the InChIKey of N-[7-[ethoxy(oxido)phosphinothioyl]oxyheptyl]-4-[5-[2-[2-[2-[2-[2-fluoro-3-[[4-methyl-3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]carbamoylamino]-5-(trifluoromethyl)phenoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-4-oxobutanamide?

The InChIKey is QKAWABCFYQMKDQ-LZADWSDZSA-M. The full InChI is InChI=1S/C64H71F4N10O11PS/c1-3-88-90(83,91)89-28-12-6-4-5-11-25-70-57(79)23-24-58(80)77-41-43-14-7-8-16-48(43)60-61(50-17-9-10-18-55(50)77)78(76-75-60)27-29-84-30-31-85-32-33-86-34-35-87-56-37-44(64(66,67)68)36-54(59(56)65)74-63(82)72-47-20-19-42(2)52(39-47)71-46-21-22-49-51(38-45-15-13-26-69-45)62(81)73-53(49)40-46/h7-10,13-22,26,36-40,69,71H,3-6,11-12,23-25,27-35,41H2,1-2H3,(H,70,79)(H,73,81)(H,83,91)(H2,72,74,82)/p-1/b51-38-.

What are the key properties of N-[7-[ethoxy(oxido)phosphinothioyl]oxyheptyl]-4-[5-[2-[2-[2-[2-[2-fluoro-3-[[4-methyl-3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]carbamoylamino]-5-(trifluoromethyl)phenoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-4-oxobutanamide?

N-[7-[ethoxy(oxido)phosphinothioyl]oxyheptyl]-4-[5-[2-[2-[2-[2-[2-fluoro-3-[[4-methyl-3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]carbamoylamino]-5-(trifluoromethyl)phenoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-4-oxobutanamide has a molecular weight of 1294.36 g/mol, XLogP of 11.75, 32 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[ethoxy(oxido)phosphinothioyl]oxyheptyl]-4-[5-[2-[2-[2-[2-[2-fluoro-3-[[4-methyl-3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]carbamoylamino]-5-(trifluoromethyl)phenoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-4-oxobutanamide is sourced from PubChem (CID 176755091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).