N-[1-[[22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-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-methyl-1-(4-oxobut-2-ynoyl)pyrrolidine-3-carboxamide

C52H63N7O8 — CID 168880361

About N-[1-[[22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-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-methyl-1-(4-oxobut-2-ynoyl)pyrrolidine-3-carboxamide

N-[1-[[22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-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-methyl-1-(4-oxobut-2-ynoyl)pyrrolidine-3-carboxamide (PubChem CID 168880361) has the molecular formula C52H63N7O8 and a molecular weight of 914.12 g/mol. Its IUPAC name is N-[1-[[22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-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-methyl-1-(4-oxobut-2-ynoyl)pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-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-methyl-1-(4-oxobut-2-ynoyl)pyrrolidine-3-carboxamide
• PubChem CID: 168880361
• Molecular Formula: C52H63N7O8
• Molecular Weight: 914.12 g/mol
• Exact Mass: 913.47
• IUPAC Name: N-[1-[[22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-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-methyl-1-(4-oxobut-2-ynoyl)pyrrolidine-3-carboxamide
• SMILES: CCn1c(-c2cccnc2C(C)OC)c2c3cc(ccc31)-c1cccc(c1)CC(NC(=O)C(C(C)C)N(C)C(=O)C1CCN(C(=O)C#CC=O)C1)C(=O)N1CCCC(N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C52H63N7O8/c1-9-58-43-20-19-36-28-39(43)40(47(58)38-16-11-22-53-45(38)33(4)66-8)29-52(5,6)31-67-51(65)41-17-12-23-59(55-41)50(64)42(27-34-14-10-15-35(36)26-34)54-48(62)46(32(2)3)56(7)49(63)37-21-24-57(30-37)44(61)18-13-25-60/h10-11,14-16,19-20,22,25-26,28,32-33,37,41-42,46,55H,9,12,17,21,23-24,27,29-31H2,1-8H3,(H,54,62)
• InChIKey: YKCORIUMELZVDC-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 172.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	914.12
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[[22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-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-methyl-1-(4-oxobut-2-ynoyl)pyrrolidine-3-carboxamide?

The IUPAC name of N-[1-[[22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-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-methyl-1-(4-oxobut-2-ynoyl)pyrrolidine-3-carboxamide (CID 168880361) is N-[1-[[22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-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-methyl-1-(4-oxobut-2-ynoyl)pyrrolidine-3-carboxamide.

What is the SMILES notation for N-[1-[[22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-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-methyl-1-(4-oxobut-2-ynoyl)pyrrolidine-3-carboxamide?

The canonical SMILES for N-[1-[[22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-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-methyl-1-(4-oxobut-2-ynoyl)pyrrolidine-3-carboxamide is CCn1c(-c2cccnc2C(C)OC)c2c3cc(ccc31)-c1cccc(c1)CC(NC(=O)C(C(C)C)N(C)C(=O)C1CCN(C(=O)C#CC=O)C1)C(=O)N1CCCC(N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of N-[1-[[22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-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-methyl-1-(4-oxobut-2-ynoyl)pyrrolidine-3-carboxamide?

The InChIKey is YKCORIUMELZVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H63N7O8/c1-9-58-43-20-19-36-28-39(43)40(47(58)38-16-11-22-53-45(38)33(4)66-8)29-52(5,6)31-67-51(65)41-17-12-23-59(55-41)50(64)42(27-34-14-10-15-35(36)26-34)54-48(62)46(32(2)3)56(7)49(63)37-21-24-57(30-37)44(61)18-13-25-60/h10-11,14-16,19-20,22,25-26,28,32-33,37,41-42,46,55H,9,12,17,21,23-24,27,29-31H2,1-8H3,(H,54,62).

What are the key properties of N-[1-[[22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-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-methyl-1-(4-oxobut-2-ynoyl)pyrrolidine-3-carboxamide?

N-[1-[[22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-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-methyl-1-(4-oxobut-2-ynoyl)pyrrolidine-3-carboxamide has a molecular weight of 914.12 g/mol, XLogP of 5.28, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[22-ethyl-21-[2-(1-methoxyethyl)-3-pyridinyl]-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-methyl-1-(4-oxobut-2-ynoyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 168880361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).