3-(4-aminophenyl)-N-[1-[[21-[5-[3-(3-cyanoazetidin-1-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

C61H73N9O8 — CID 178104411

About 3-(4-aminophenyl)-N-[1-[[21-[5-[3-(3-cyanoazetidin-1-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-aminophenyl)-N-[1-[[21-[5-[3-(3-cyanoazetidin-1-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 178104411) has the molecular formula C61H73N9O8 and a molecular weight of 1060.31 g/mol. Its IUPAC name is 3-(4-aminophenyl)-N-[1-[[21-[5-[3-(3-cyanoazetidin-1-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-aminophenyl)-N-[1-[[21-[5-[3-(3-cyanoazetidin-1-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: 178104411
• Molecular Formula: C61H73N9O8
• Molecular Weight: 1060.31 g/mol
• Exact Mass: 1059.56
• IUPAC Name: 3-(4-aminophenyl)-N-[1-[[21-[5-[3-(3-cyanoazetidin-1-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#CCN3CC(C#N)C3)cnc2C(C)OC)c2c3cc(ccc31)-c1cc(O)cc(c1)CC(NC(=O)C(C(C)C)N(C)C(=O)C1OCCC1c1ccc(N)cc1)C(=O)N1CCCC(N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C61H73N9O8/c1-9-69-52-19-16-42-29-47(52)49(55(69)48-26-38(32-64-53(48)37(4)76-8)12-10-21-68-33-40(31-62)34-68)30-61(5,6)35-78-60(75)50-13-11-22-70(66-50)58(73)51(27-39-24-43(42)28-45(71)25-39)65-57(72)54(36(2)3)67(7)59(74)56-46(20-23-77-56)41-14-17-44(63)18-15-41/h14-19,24-26,28-29,32,36-37,40,46,50-51,54,56,66,71H,9,11,13,20-23,27,30,33-35,63H2,1-8H3,(H,65,72)
• InChIKey: NIXLTISUUFOSMG-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 217.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1060.31
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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-aminophenyl)-N-[1-[[21-[5-[3-(3-cyanoazetidin-1-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-aminophenyl)-N-[1-[[21-[5-[3-(3-cyanoazetidin-1-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 178104411) is 3-(4-aminophenyl)-N-[1-[[21-[5-[3-(3-cyanoazetidin-1-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-aminophenyl)-N-[1-[[21-[5-[3-(3-cyanoazetidin-1-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-aminophenyl)-N-[1-[[21-[5-[3-(3-cyanoazetidin-1-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#CCN3CC(C#N)C3)cnc2C(C)OC)c2c3cc(ccc31)-c1cc(O)cc(c1)CC(NC(=O)C(C(C)C)N(C)C(=O)C1OCCC1c1ccc(N)cc1)C(=O)N1CCCC(N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of 3-(4-aminophenyl)-N-[1-[[21-[5-[3-(3-cyanoazetidin-1-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 NIXLTISUUFOSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H73N9O8/c1-9-69-52-19-16-42-29-47(52)49(55(69)48-26-38(32-64-53(48)37(4)76-8)12-10-21-68-33-40(31-62)34-68)30-61(5,6)35-78-60(75)50-13-11-22-70(66-50)58(73)51(27-39-24-43(42)28-45(71)25-39)65-57(72)54(36(2)3)67(7)59(74)56-46(20-23-77-56)41-14-17-44(63)18-15-41/h14-19,24-26,28-29,32,36-37,40,46,50-51,54,56,66,71H,9,11,13,20-23,27,30,33-35,63H2,1-8H3,(H,65,72).

What are the key properties of 3-(4-aminophenyl)-N-[1-[[21-[5-[3-(3-cyanoazetidin-1-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-aminophenyl)-N-[1-[[21-[5-[3-(3-cyanoazetidin-1-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 1060.31 g/mol, XLogP of 6.90, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-aminophenyl)-N-[1-[[21-[5-[3-(3-cyanoazetidin-1-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 178104411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).