tert-butyl N-[2-[4-(hydroxymethyl)phenyl]-3-(isoquinolin-6-ylamino)-3-oxopropyl]carbamate;[(1S,2R,3S,4R)-2-[(Z)-6-carboxyhex-2-enyl]-4-methyl-3-[(3R)-5-phenyl-3-tri(propan-2-yl)silyloxypentyl]cyclopentyl]oxythallanylidene-sulfanylidenephosphanium;[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl (Z)-7-[(2R,3R,5S)-2-[(3R)-5-phenyl-3-tri(propan-2-yl)silyloxypentyl]-3,5-bis[tri(propan-2-yl)silyloxy]cyclopentyl]hept-5-enoate

C131H201N6O16PSSi4Tl+ — CID 165020284

About tert-butyl N-[2-[4-(hydroxymethyl)phenyl]-3-(isoquinolin-6-ylamino)-3-oxopropyl]carbamate;[(1S,2R,3S,4R)-2-[(Z)-6-carboxyhex-2-enyl]-4-methyl-3-[(3R)-5-phenyl-3-tri(propan-2-yl)silyloxypentyl]cyclopentyl]oxythallanylidene-sulfanylidenephosphanium;[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl (Z)-7-[(2R,3R,5S)-2-[(3R)-5-phenyl-3-tri(propan-2-yl)silyloxypentyl]-3,5-bis[tri(propan-2-yl)silyloxy]cyclopentyl]hept-5-enoate

tert-butyl N-[2-[4-(hydroxymethyl)phenyl]-3-(isoquinolin-6-ylamino)-3-oxopropyl]carbamate;[(1S,2R,3S,4R)-2-[(Z)-6-carboxyhex-2-enyl]-4-methyl-3-[(3R)-5-phenyl-3-tri(propan-2-yl)silyloxypentyl]cyclopentyl]oxythallanylidene-sulfanylidenephosphanium;[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl (Z)-7-[(2R,3R,5S)-2-[(3R)-5-phenyl-3-tri(propan-2-yl)silyloxypentyl]-3,5-bis[tri(propan-2-yl)silyloxy]cyclopentyl]hept-5-enoate (PubChem CID 165020284) has the molecular formula C131H201N6O16PSSi4Tl+ and a molecular weight of 2495.84 g/mol. Its IUPAC name is tert-butyl N-[2-[4-(hydroxymethyl)phenyl]-3-(isoquinolin-6-ylamino)-3-oxopropyl]carbamate;[(1S,2R,3S,4R)-2-[(Z)-6-carboxyhex-2-enyl]-4-methyl-3-[(3R)-5-phenyl-3-tri(propan-2-yl)silyloxypentyl]cyclopentyl]oxythallanylidene-sulfanylidenephosphanium;[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl (Z)-7-[(2R,3R,5S)-2-[(3R)-5-phenyl-3-tri(propan-2-yl)silyloxypentyl]-3,5-bis[tri(propan-2-yl)silyloxy]cyclopentyl]hept-5-enoate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[4-(hydroxymethyl)phenyl]-3-(isoquinolin-6-ylamino)-3-oxopropyl]carbamate;[(1S,2R,3S,4R)-2-[(Z)-6-carboxyhex-2-enyl]-4-methyl-3-[(3R)-5-phenyl-3-tri(propan-2-yl)silyloxypentyl]cyclopentyl]oxythallanylidene-sulfanylidenephosphanium;[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl (Z)-7-[(2R,3R,5S)-2-[(3R)-5-phenyl-3-tri(propan-2-yl)silyloxypentyl]-3,5-bis[tri(propan-2-yl)silyloxy]cyclopentyl]hept-5-enoate
• PubChem CID: 165020284
• Molecular Formula: C131H201N6O16PSSi4Tl+
• Molecular Weight: 2495.84 g/mol
• Exact Mass: 2494.34
• IUPAC Name: tert-butyl N-[2-[4-(hydroxymethyl)phenyl]-3-(isoquinolin-6-ylamino)-3-oxopropyl]carbamate;[(1S,2R,3S,4R)-2-[(Z)-6-carboxyhex-2-enyl]-4-methyl-3-[(3R)-5-phenyl-3-tri(propan-2-yl)silyloxypentyl]cyclopentyl]oxythallanylidene-sulfanylidenephosphanium;[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl (Z)-7-[(2R,3R,5S)-2-[(3R)-5-phenyl-3-tri(propan-2-yl)silyloxypentyl]-3,5-bis[tri(propan-2-yl)silyloxy]cyclopentyl]hept-5-enoate
• SMILES: CC(C)(C)OC(=O)NCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(CO)cc1.CC(C)[Si](O[C@@H](CCc1ccccc1)CC[C@@H]1C(C/C=C\CCCC(=O)OCc2ccc(C(CNC(=O)OC(C)(C)C)C(=O)Nc3ccc4cnccc4c3)cc2)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C[C@H]1O[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)C(C)C.CC(C)[Si](O[C@@H](CCc1ccccc1)CC[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O[Tl]=[P+]=S)C[C@H]1C)(C(C)C)C(C)C
• InChI: InChI=1S/C74H119N3O8Si3.C33H55O4Si.C24H27N3O4.PS.Tl/c1-50(2)86(51(3)4,52(5)6)83-65(40-35-59-29-25-24-26-30-59)41-42-67-66(69(84-87(53(7)8,54(9)10)55(11)12)46-70(67)85-88(56(13)14,57(15)16)58(17)18)31-27-22-23-28-32-71(78)81-49-60-33-36-61(37-34-60)68(48-76-73(80)82-74(19,20)21)72(79)77-64-39-38-63-47-75-44-43-62(63)45-64;1-24(2)38(25(3)4,26(5)6)37-29(20-19-28-15-11-10-12-16-28)21-22-30-27(7)23-32(34)31(30)17-13-8-9-14-18-33(35)36;1-24(2,3)31-23(30)26-14-21(17-6-4-16(15-28)5-7-17)22(29)27-20-9-8-19-13-25-11-10-18(19)12-20;1-2;/h22,24-27,29-30,33-34,36-39,43-45,47,50-58,65-70H,23,28,31-32,35,40-42,46,48-49H2,1-21H3,(H,76,80)(H,77,79);8,10-13,15-16,24-27,29-32H,9,14,17-23H2,1-7H3,(H,35,36);4-13,21,28H,14-15H2,1-3H3,(H,26,30)(H,27,29);;/q;-1;;-1;+3/b27-22-;13-8-;;;/t65-,66?,67+,68?,69-,70+;27-,29+,30+,31-,32+;;;/m01.../s1
• InChIKey: RFNSKXWOJXAYQZ-MSZURABISA-N
• XLogP: 34.11
• TPSA: 290.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 59
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2495.84
LogP ≤ 5	34.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-(hydroxymethyl)phenyl]-3-(isoquinolin-6-ylamino)-3-oxopropyl]carbamate;[(1S,2R,3S,4R)-2-[(Z)-6-carboxyhex-2-enyl]-4-methyl-3-[(3R)-5-phenyl-3-tri(propan-2-yl)silyloxypentyl]cyclopentyl]oxythallanylidene-sulfanylidenephosphanium;[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl (Z)-7-[(2R,3R,5S)-2-[(3R)-5-phenyl-3-tri(propan-2-yl)silyloxypentyl]-3,5-bis[tri(propan-2-yl)silyloxy]cyclopentyl]hept-5-enoate?

The IUPAC name of tert-butyl N-[2-[4-(hydroxymethyl)phenyl]-3-(isoquinolin-6-ylamino)-3-oxopropyl]carbamate;[(1S,2R,3S,4R)-2-[(Z)-6-carboxyhex-2-enyl]-4-methyl-3-[(3R)-5-phenyl-3-tri(propan-2-yl)silyloxypentyl]cyclopentyl]oxythallanylidene-sulfanylidenephosphanium;[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl (Z)-7-[(2R,3R,5S)-2-[(3R)-5-phenyl-3-tri(propan-2-yl)silyloxypentyl]-3,5-bis[tri(propan-2-yl)silyloxy]cyclopentyl]hept-5-enoate (CID 165020284) is tert-butyl N-[2-[4-(hydroxymethyl)phenyl]-3-(isoquinolin-6-ylamino)-3-oxopropyl]carbamate;[(1S,2R,3S,4R)-2-[(Z)-6-carboxyhex-2-enyl]-4-methyl-3-[(3R)-5-phenyl-3-tri(propan-2-yl)silyloxypentyl]cyclopentyl]oxythallanylidene-sulfanylidenephosphanium;[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl (Z)-7-[(2R,3R,5S)-2-[(3R)-5-phenyl-3-tri(propan-2-yl)silyloxypentyl]-3,5-bis[tri(propan-2-yl)silyloxy]cyclopentyl]hept-5-enoate.

What is the SMILES notation for tert-butyl N-[2-[4-(hydroxymethyl)phenyl]-3-(isoquinolin-6-ylamino)-3-oxopropyl]carbamate;[(1S,2R,3S,4R)-2-[(Z)-6-carboxyhex-2-enyl]-4-methyl-3-[(3R)-5-phenyl-3-tri(propan-2-yl)silyloxypentyl]cyclopentyl]oxythallanylidene-sulfanylidenephosphanium;[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl (Z)-7-[(2R,3R,5S)-2-[(3R)-5-phenyl-3-tri(propan-2-yl)silyloxypentyl]-3,5-bis[tri(propan-2-yl)silyloxy]cyclopentyl]hept-5-enoate?

The canonical SMILES for tert-butyl N-[2-[4-(hydroxymethyl)phenyl]-3-(isoquinolin-6-ylamino)-3-oxopropyl]carbamate;[(1S,2R,3S,4R)-2-[(Z)-6-carboxyhex-2-enyl]-4-methyl-3-[(3R)-5-phenyl-3-tri(propan-2-yl)silyloxypentyl]cyclopentyl]oxythallanylidene-sulfanylidenephosphanium;[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl (Z)-7-[(2R,3R,5S)-2-[(3R)-5-phenyl-3-tri(propan-2-yl)silyloxypentyl]-3,5-bis[tri(propan-2-yl)silyloxy]cyclopentyl]hept-5-enoate is CC(C)(C)OC(=O)NCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(CO)cc1.CC(C)[Si](O[C@@H](CCc1ccccc1)CC[C@@H]1C(C/C=C\CCCC(=O)OCc2ccc(C(CNC(=O)OC(C)(C)C)C(=O)Nc3ccc4cnccc4c3)cc2)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C[C@H]1O[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)C(C)C.CC(C)[Si](O[C@@H](CCc1ccccc1)CC[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O[Tl]=[P+]=S)C[C@H]1C)(C(C)C)C(C)C.

What is the InChIKey of tert-butyl N-[2-[4-(hydroxymethyl)phenyl]-3-(isoquinolin-6-ylamino)-3-oxopropyl]carbamate;[(1S,2R,3S,4R)-2-[(Z)-6-carboxyhex-2-enyl]-4-methyl-3-[(3R)-5-phenyl-3-tri(propan-2-yl)silyloxypentyl]cyclopentyl]oxythallanylidene-sulfanylidenephosphanium;[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl (Z)-7-[(2R,3R,5S)-2-[(3R)-5-phenyl-3-tri(propan-2-yl)silyloxypentyl]-3,5-bis[tri(propan-2-yl)silyloxy]cyclopentyl]hept-5-enoate?

The InChIKey is RFNSKXWOJXAYQZ-MSZURABISA-N. The full InChI is InChI=1S/C74H119N3O8Si3.C33H55O4Si.C24H27N3O4.PS.Tl/c1-50(2)86(51(3)4,52(5)6)83-65(40-35-59-29-25-24-26-30-59)41-42-67-66(69(84-87(53(7)8,54(9)10)55(11)12)46-70(67)85-88(56(13)14,57(15)16)58(17)18)31-27-22-23-28-32-71(78)81-49-60-33-36-61(37-34-60)68(48-76-73(80)82-74(19,20)21)72(79)77-64-39-38-63-47-75-44-43-62(63)45-64;1-24(2)38(25(3)4,26(5)6)37-29(20-19-28-15-11-10-12-16-28)21-22-30-27(7)23-32(34)31(30)17-13-8-9-14-18-33(35)36;1-24(2,3)31-23(30)26-14-21(17-6-4-16(15-28)5-7-17)22(29)27-20-9-8-19-13-25-11-10-18(19)12-20;1-2;/h22,24-27,29-30,33-34,36-39,43-45,47,50-58,65-70H,23,28,31-32,35,40-42,46,48-49H2,1-21H3,(H,76,80)(H,77,79);8,10-13,15-16,24-27,29-32H,9,14,17-23H2,1-7H3,(H,35,36);4-13,21,28H,14-15H2,1-3H3,(H,26,30)(H,27,29);;/q;-1;;-1;+3/b27-22-;13-8-;;;/t65-,66?,67+,68?,69-,70+;27-,29+,30+,31-,32+;;;/m01.../s1.

What are the key properties of tert-butyl N-[2-[4-(hydroxymethyl)phenyl]-3-(isoquinolin-6-ylamino)-3-oxopropyl]carbamate;[(1S,2R,3S,4R)-2-[(Z)-6-carboxyhex-2-enyl]-4-methyl-3-[(3R)-5-phenyl-3-tri(propan-2-yl)silyloxypentyl]cyclopentyl]oxythallanylidene-sulfanylidenephosphanium;[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl (Z)-7-[(2R,3R,5S)-2-[(3R)-5-phenyl-3-tri(propan-2-yl)silyloxypentyl]-3,5-bis[tri(propan-2-yl)silyloxy]cyclopentyl]hept-5-enoate?

tert-butyl N-[2-[4-(hydroxymethyl)phenyl]-3-(isoquinolin-6-ylamino)-3-oxopropyl]carbamate;[(1S,2R,3S,4R)-2-[(Z)-6-carboxyhex-2-enyl]-4-methyl-3-[(3R)-5-phenyl-3-tri(propan-2-yl)silyloxypentyl]cyclopentyl]oxythallanylidene-sulfanylidenephosphanium;[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl (Z)-7-[(2R,3R,5S)-2-[(3R)-5-phenyl-3-tri(propan-2-yl)silyloxypentyl]-3,5-bis[tri(propan-2-yl)silyloxy]cyclopentyl]hept-5-enoate has a molecular weight of 2495.84 g/mol, XLogP of 34.11, 59 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[4-(hydroxymethyl)phenyl]-3-(isoquinolin-6-ylamino)-3-oxopropyl]carbamate;[(1S,2R,3S,4R)-2-[(Z)-6-carboxyhex-2-enyl]-4-methyl-3-[(3R)-5-phenyl-3-tri(propan-2-yl)silyloxypentyl]cyclopentyl]oxythallanylidene-sulfanylidenephosphanium;[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl (Z)-7-[(2R,3R,5S)-2-[(3R)-5-phenyl-3-tri(propan-2-yl)silyloxypentyl]-3,5-bis[tri(propan-2-yl)silyloxy]cyclopentyl]hept-5-enoate is sourced from PubChem (CID 165020284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).