tert-butyl N-[(7S,13S)-24-fluoro-20-[(E,3S)-3-methoxy-2-(2-morpholin-4-ylprop-2-enylideneamino)but-1-enyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]carbamate

C43H55F4N7O7S — CID 174288892

About tert-butyl N-[(7S,13S)-24-fluoro-20-[(E,3S)-3-methoxy-2-(2-morpholin-4-ylprop-2-enylideneamino)but-1-enyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]carbamate

tert-butyl N-[(7S,13S)-24-fluoro-20-[(E,3S)-3-methoxy-2-(2-morpholin-4-ylprop-2-enylideneamino)but-1-enyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]carbamate (PubChem CID 174288892) has the molecular formula C43H55F4N7O7S and a molecular weight of 890.01 g/mol. Its IUPAC name is tert-butyl N-[(7S,13S)-24-fluoro-20-[(E,3S)-3-methoxy-2-(2-morpholin-4-ylprop-2-enylideneamino)but-1-enyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(7S,13S)-24-fluoro-20-[(E,3S)-3-methoxy-2-(2-morpholin-4-ylprop-2-enylideneamino)but-1-enyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]carbamate
• PubChem CID: 174288892
• Molecular Formula: C43H55F4N7O7S
• Molecular Weight: 890.01 g/mol
• Exact Mass: 889.38
• IUPAC Name: tert-butyl N-[(7S,13S)-24-fluoro-20-[(E,3S)-3-methoxy-2-(2-morpholin-4-ylprop-2-enylideneamino)but-1-enyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]carbamate
• SMILES: C=C(/C=N/C(=C/c1c2c3cc(c(F)cc3n1CC(F)(F)F)-c1csc(n1)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2)[C@H](C)OC)N1CCOCC1
• InChI: InChI=1S/C43H55F4N7O7S/c1-25(52-12-14-59-15-13-52)21-48-32(26(2)58-8)18-36-29-20-42(6,7)24-60-39(56)31-10-9-11-54(51-31)38(55)33(50-40(57)61-41(3,4)5)19-37-49-34(22-62-37)28-16-27(29)35(17-30(28)44)53(36)23-43(45,46)47/h16-18,21-22,26,31,33,51H,1,9-15,19-20,23-24H2,2-8H3,(H,50,57)/b32-18+,48-21+/t26-,31-,33-/m0/s1
• InChIKey: OTQJEOBKSJSZRF-HGRQKNHISA-N
• XLogP: 6.82
• TPSA: 148.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	890.01
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(7S,13S)-24-fluoro-20-[(E,3S)-3-methoxy-2-(2-morpholin-4-ylprop-2-enylideneamino)but-1-enyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]carbamate?

The IUPAC name of tert-butyl N-[(7S,13S)-24-fluoro-20-[(E,3S)-3-methoxy-2-(2-morpholin-4-ylprop-2-enylideneamino)but-1-enyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]carbamate (CID 174288892) is tert-butyl N-[(7S,13S)-24-fluoro-20-[(E,3S)-3-methoxy-2-(2-morpholin-4-ylprop-2-enylideneamino)but-1-enyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(7S,13S)-24-fluoro-20-[(E,3S)-3-methoxy-2-(2-morpholin-4-ylprop-2-enylideneamino)but-1-enyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]carbamate?

The canonical SMILES for tert-butyl N-[(7S,13S)-24-fluoro-20-[(E,3S)-3-methoxy-2-(2-morpholin-4-ylprop-2-enylideneamino)but-1-enyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]carbamate is C=C(/C=N/C(=C/c1c2c3cc(c(F)cc3n1CC(F)(F)F)-c1csc(n1)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2)[C@H](C)OC)N1CCOCC1.

What is the InChIKey of tert-butyl N-[(7S,13S)-24-fluoro-20-[(E,3S)-3-methoxy-2-(2-morpholin-4-ylprop-2-enylideneamino)but-1-enyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]carbamate?

The InChIKey is OTQJEOBKSJSZRF-HGRQKNHISA-N. The full InChI is InChI=1S/C43H55F4N7O7S/c1-25(52-12-14-59-15-13-52)21-48-32(26(2)58-8)18-36-29-20-42(6,7)24-60-39(56)31-10-9-11-54(51-31)38(55)33(50-40(57)61-41(3,4)5)19-37-49-34(22-62-37)28-16-27(29)35(17-30(28)44)53(36)23-43(45,46)47/h16-18,21-22,26,31,33,51H,1,9-15,19-20,23-24H2,2-8H3,(H,50,57)/b32-18+,48-21+/t26-,31-,33-/m0/s1.

What are the key properties of tert-butyl N-[(7S,13S)-24-fluoro-20-[(E,3S)-3-methoxy-2-(2-morpholin-4-ylprop-2-enylideneamino)but-1-enyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]carbamate?

tert-butyl N-[(7S,13S)-24-fluoro-20-[(E,3S)-3-methoxy-2-(2-morpholin-4-ylprop-2-enylideneamino)but-1-enyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]carbamate has a molecular weight of 890.01 g/mol, XLogP of 6.82, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(7S,13S)-24-fluoro-20-[(E,3S)-3-methoxy-2-(2-morpholin-4-ylprop-2-enylideneamino)but-1-enyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]carbamate is sourced from PubChem (CID 174288892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).