2-[(E)-4-fluorobut-2-enoyl]-N-[(2S)-1-[[(7S,13S)-13-hydroxy-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-2,7-diazaspiro[3.5]nonane-7-carboxamide

C52H65F4N9O8S — CID 170073847

About 2-[(E)-4-fluorobut-2-enoyl]-N-[(2S)-1-[[(7S,13S)-13-hydroxy-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-2,7-diazaspiro[3.5]nonane-7-carboxamide

2-[(E)-4-fluorobut-2-enoyl]-N-[(2S)-1-[[(7S,13S)-13-hydroxy-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-2,7-diazaspiro[3.5]nonane-7-carboxamide (PubChem CID 170073847) has the molecular formula C52H65F4N9O8S and a molecular weight of 1052.21 g/mol. Its IUPAC name is 2-[(E)-4-fluorobut-2-enoyl]-N-[(2S)-1-[[(7S,13S)-13-hydroxy-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-2,7-diazaspiro[3.5]nonane-7-carboxamide.

Molecular Properties

• Compound Name: 2-[(E)-4-fluorobut-2-enoyl]-N-[(2S)-1-[[(7S,13S)-13-hydroxy-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-2,7-diazaspiro[3.5]nonane-7-carboxamide
• PubChem CID: 170073847
• Molecular Formula: C52H65F4N9O8S
• Molecular Weight: 1052.21 g/mol
• Exact Mass: 1051.46
• IUPAC Name: 2-[(E)-4-fluorobut-2-enoyl]-N-[(2S)-1-[[(7S,13S)-13-hydroxy-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-2,7-diazaspiro[3.5]nonane-7-carboxamide
• SMILES: CO[C@@H](C)c1ncccc1-c1c2c3cc(ccc3n1CC(F)(F)F)-c1csc(n1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)N1CCC3(CC1)CN(C(=O)/C=C/CF)C3)C(=O)N1CCC[C@@](O)(N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C52H65F4N9O8S/c1-31(2)43(61(6)48(70)62-21-16-50(17-22-62)27-63(28-50)41(66)12-8-18-53)45(67)59-37-24-40-58-38(26-74-40)33-13-14-39-35(23-33)36(25-49(4,5)30-73-47(69)51(71)15-10-20-65(60-51)46(37)68)44(64(39)29-52(54,55)56)34-11-9-19-57-42(34)32(3)72-7/h8-9,11-14,19,23,26,31-32,37,43,60,71H,10,15-18,20-22,24-25,27-30H2,1-7H3,(H,59,67)/b12-8+/t32-,37-,43-,51-/m0/s1
• InChIKey: GTBNMRKIHXAJQR-FUSYGODBSA-N
• XLogP: 6.59
• TPSA: 191.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1052.21
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-4-fluorobut-2-enoyl]-N-[(2S)-1-[[(7S,13S)-13-hydroxy-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-2,7-diazaspiro[3.5]nonane-7-carboxamide?

The IUPAC name of 2-[(E)-4-fluorobut-2-enoyl]-N-[(2S)-1-[[(7S,13S)-13-hydroxy-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-2,7-diazaspiro[3.5]nonane-7-carboxamide (CID 170073847) is 2-[(E)-4-fluorobut-2-enoyl]-N-[(2S)-1-[[(7S,13S)-13-hydroxy-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-2,7-diazaspiro[3.5]nonane-7-carboxamide.

What is the SMILES notation for 2-[(E)-4-fluorobut-2-enoyl]-N-[(2S)-1-[[(7S,13S)-13-hydroxy-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-2,7-diazaspiro[3.5]nonane-7-carboxamide?

The canonical SMILES for 2-[(E)-4-fluorobut-2-enoyl]-N-[(2S)-1-[[(7S,13S)-13-hydroxy-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-2,7-diazaspiro[3.5]nonane-7-carboxamide is CO[C@@H](C)c1ncccc1-c1c2c3cc(ccc3n1CC(F)(F)F)-c1csc(n1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)N1CCC3(CC1)CN(C(=O)/C=C/CF)C3)C(=O)N1CCC[C@@](O)(N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of 2-[(E)-4-fluorobut-2-enoyl]-N-[(2S)-1-[[(7S,13S)-13-hydroxy-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-2,7-diazaspiro[3.5]nonane-7-carboxamide?

The InChIKey is GTBNMRKIHXAJQR-FUSYGODBSA-N. The full InChI is InChI=1S/C52H65F4N9O8S/c1-31(2)43(61(6)48(70)62-21-16-50(17-22-62)27-63(28-50)41(66)12-8-18-53)45(67)59-37-24-40-58-38(26-74-40)33-13-14-39-35(23-33)36(25-49(4,5)30-73-47(69)51(71)15-10-20-65(60-51)46(37)68)44(64(39)29-52(54,55)56)34-11-9-19-57-42(34)32(3)72-7/h8-9,11-14,19,23,26,31-32,37,43,60,71H,10,15-18,20-22,24-25,27-30H2,1-7H3,(H,59,67)/b12-8+/t32-,37-,43-,51-/m0/s1.

What are the key properties of 2-[(E)-4-fluorobut-2-enoyl]-N-[(2S)-1-[[(7S,13S)-13-hydroxy-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-2,7-diazaspiro[3.5]nonane-7-carboxamide?

2-[(E)-4-fluorobut-2-enoyl]-N-[(2S)-1-[[(7S,13S)-13-hydroxy-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-2,7-diazaspiro[3.5]nonane-7-carboxamide has a molecular weight of 1052.21 g/mol, XLogP of 6.59, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-4-fluorobut-2-enoyl]-N-[(2S)-1-[[(7S,13S)-13-hydroxy-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-2,7-diazaspiro[3.5]nonane-7-carboxamide is sourced from PubChem (CID 170073847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).