3-(4-aminophenyl)-N-[1-[[21-[5-[3-[(1,1-dioxothian-4-yl)-methylamino]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

C63H80N8O10S — CID 178104499

About 3-(4-aminophenyl)-N-[1-[[21-[5-[3-[(1,1-dioxothian-4-yl)-methylamino]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-[(1,1-dioxothian-4-yl)-methylamino]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 178104499) has the molecular formula C63H80N8O10S and a molecular weight of 1141.45 g/mol. Its IUPAC name is 3-(4-aminophenyl)-N-[1-[[21-[5-[3-[(1,1-dioxothian-4-yl)-methylamino]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-[(1,1-dioxothian-4-yl)-methylamino]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: 178104499
• Molecular Formula: C63H80N8O10S
• Molecular Weight: 1141.45 g/mol
• Exact Mass: 1140.57
• IUPAC Name: 3-(4-aminophenyl)-N-[1-[[21-[5-[3-[(1,1-dioxothian-4-yl)-methylamino]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#CCN(C)C3CCS(=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)cc1)C(=O)N1CCCC(N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C63H80N8O10S/c1-10-70-54-20-17-43-34-49(54)51(57(70)50-31-40(36-65-55(50)39(4)79-9)13-11-24-68(7)46-22-27-82(77,78)28-23-46)35-63(5,6)37-81-62(76)52-14-12-25-71(67-52)60(74)53(32-41-29-44(43)33-47(72)30-41)66-59(73)56(38(2)3)69(8)61(75)58-48(21-26-80-58)42-15-18-45(64)19-16-42/h15-20,29-31,33-34,36,38-39,46,48,52-53,56,58,67,72H,10,12,14,21-28,32,35,37,64H2,1-9H3,(H,66,73)
• InChIKey: OXQCKPSAUORDHB-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 227.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1141.45
LogP ≤ 5	6.95
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-aminophenyl)-N-[1-[[21-[5-[3-[(1,1-dioxothian-4-yl)-methylamino]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-[(1,1-dioxothian-4-yl)-methylamino]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 178104499) is 3-(4-aminophenyl)-N-[1-[[21-[5-[3-[(1,1-dioxothian-4-yl)-methylamino]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-[(1,1-dioxothian-4-yl)-methylamino]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-[(1,1-dioxothian-4-yl)-methylamino]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#CCN(C)C3CCS(=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)cc1)C(=O)N1CCCC(N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of 3-(4-aminophenyl)-N-[1-[[21-[5-[3-[(1,1-dioxothian-4-yl)-methylamino]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 OXQCKPSAUORDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H80N8O10S/c1-10-70-54-20-17-43-34-49(54)51(57(70)50-31-40(36-65-55(50)39(4)79-9)13-11-24-68(7)46-22-27-82(77,78)28-23-46)35-63(5,6)37-81-62(76)52-14-12-25-71(67-52)60(74)53(32-41-29-44(43)33-47(72)30-41)66-59(73)56(38(2)3)69(8)61(75)58-48(21-26-80-58)42-15-18-45(64)19-16-42/h15-20,29-31,33-34,36,38-39,46,48,52-53,56,58,67,72H,10,12,14,21-28,32,35,37,64H2,1-9H3,(H,66,73).

What are the key properties of 3-(4-aminophenyl)-N-[1-[[21-[5-[3-[(1,1-dioxothian-4-yl)-methylamino]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-[(1,1-dioxothian-4-yl)-methylamino]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 1141.45 g/mol, XLogP of 6.95, 12 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-aminophenyl)-N-[1-[[21-[5-[3-[(1,1-dioxothian-4-yl)-methylamino]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 178104499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).