3-(4-amino-3-fluorophenyl)-N-[1-[[21-[5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-ynyl]-2-(1-methoxyethyl)-3-pyridinyl]-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyloxolane-2-carboxamide

C61H75FN8O10S — CID 178104556

About 3-(4-amino-3-fluorophenyl)-N-[1-[[21-[5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-ynyl]-2-(1-methoxyethyl)-3-pyridinyl]-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyloxolane-2-carboxamide

3-(4-amino-3-fluorophenyl)-N-[1-[[21-[5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-ynyl]-2-(1-methoxyethyl)-3-pyridinyl]-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyloxolane-2-carboxamide (PubChem CID 178104556) has the molecular formula C61H75FN8O10S and a molecular weight of 1131.38 g/mol. Its IUPAC name is 3-(4-amino-3-fluorophenyl)-N-[1-[[21-[5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-ynyl]-2-(1-methoxyethyl)-3-pyridinyl]-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyloxolane-2-carboxamide.

Molecular Properties

• Compound Name: 3-(4-amino-3-fluorophenyl)-N-[1-[[21-[5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-ynyl]-2-(1-methoxyethyl)-3-pyridinyl]-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyloxolane-2-carboxamide
• PubChem CID: 178104556
• Molecular Formula: C61H75FN8O10S
• Molecular Weight: 1131.38 g/mol
• Exact Mass: 1130.53
• IUPAC Name: 3-(4-amino-3-fluorophenyl)-N-[1-[[21-[5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-ynyl]-2-(1-methoxyethyl)-3-pyridinyl]-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyloxolane-2-carboxamide
• SMILES: CCn1c(-c2cc(C#CCN3CCS(=O)(=O)CC3)cnc2C(C)OC)c2c3cc(ccc31)-c1cc(O)cc(c1)CC(NC(=O)C(C(C)C)N(C)C(=O)C1OCCC1c1ccc(N)c(F)c1)C(=O)N1CCCC(N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C61H75FN8O10S/c1-9-69-52-17-15-40-31-45(52)47(55(69)46-28-38(34-64-53(46)37(4)78-8)12-10-19-68-21-24-81(76,77)25-22-68)33-61(5,6)35-80-60(75)50-13-11-20-70(66-50)58(73)51(29-39-26-42(40)30-43(71)27-39)65-57(72)54(36(2)3)67(7)59(74)56-44(18-23-79-56)41-14-16-49(63)48(62)32-41/h14-17,26-28,30-32,34,36-37,44,50-51,54,56,66,71H,9,11,13,18-25,29,33,35,63H2,1-8H3,(H,65,72)
• InChIKey: JTYGXMCVYJNBFB-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 227.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1131.38
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-3-fluorophenyl)-N-[1-[[21-[5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-ynyl]-2-(1-methoxyethyl)-3-pyridinyl]-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyloxolane-2-carboxamide?

The IUPAC name of 3-(4-amino-3-fluorophenyl)-N-[1-[[21-[5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-ynyl]-2-(1-methoxyethyl)-3-pyridinyl]-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyloxolane-2-carboxamide (CID 178104556) is 3-(4-amino-3-fluorophenyl)-N-[1-[[21-[5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-ynyl]-2-(1-methoxyethyl)-3-pyridinyl]-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyloxolane-2-carboxamide.

What is the SMILES notation for 3-(4-amino-3-fluorophenyl)-N-[1-[[21-[5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-ynyl]-2-(1-methoxyethyl)-3-pyridinyl]-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyloxolane-2-carboxamide?

The canonical SMILES for 3-(4-amino-3-fluorophenyl)-N-[1-[[21-[5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-ynyl]-2-(1-methoxyethyl)-3-pyridinyl]-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyloxolane-2-carboxamide is CCn1c(-c2cc(C#CCN3CCS(=O)(=O)CC3)cnc2C(C)OC)c2c3cc(ccc31)-c1cc(O)cc(c1)CC(NC(=O)C(C(C)C)N(C)C(=O)C1OCCC1c1ccc(N)c(F)c1)C(=O)N1CCCC(N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of 3-(4-amino-3-fluorophenyl)-N-[1-[[21-[5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-ynyl]-2-(1-methoxyethyl)-3-pyridinyl]-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyloxolane-2-carboxamide?

The InChIKey is JTYGXMCVYJNBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H75FN8O10S/c1-9-69-52-17-15-40-31-45(52)47(55(69)46-28-38(34-64-53(46)37(4)78-8)12-10-19-68-21-24-81(76,77)25-22-68)33-61(5,6)35-80-60(75)50-13-11-20-70(66-50)58(73)51(29-39-26-42(40)30-43(71)27-39)65-57(72)54(36(2)3)67(7)59(74)56-44(18-23-79-56)41-14-16-49(63)48(62)32-41/h14-17,26-28,30-32,34,36-37,44,50-51,54,56,66,71H,9,11,13,18-25,29,33,35,63H2,1-8H3,(H,65,72).

What are the key properties of 3-(4-amino-3-fluorophenyl)-N-[1-[[21-[5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-ynyl]-2-(1-methoxyethyl)-3-pyridinyl]-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyloxolane-2-carboxamide?

3-(4-amino-3-fluorophenyl)-N-[1-[[21-[5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-ynyl]-2-(1-methoxyethyl)-3-pyridinyl]-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyloxolane-2-carboxamide has a molecular weight of 1131.38 g/mol, XLogP of 6.31, 11 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-amino-3-fluorophenyl)-N-[1-[[21-[5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-ynyl]-2-(1-methoxyethyl)-3-pyridinyl]-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyloxolane-2-carboxamide is sourced from PubChem (CID 178104556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).