(3S)-N-[(2S)-1-[[(8S,14S)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18,22-trimethyl-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-morpholin-4-ylbut-2-ynoyl)pyrrolidine-3-carboxamide

C55H70N8O8 — CID 161128027

About (3S)-N-[(2S)-1-[[(8S,14S)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18,22-trimethyl-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-morpholin-4-ylbut-2-ynoyl)pyrrolidine-3-carboxamide

(3S)-N-[(2S)-1-[[(8S,14S)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18,22-trimethyl-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-morpholin-4-ylbut-2-ynoyl)pyrrolidine-3-carboxamide (PubChem CID 161128027) has the molecular formula C55H70N8O8 and a molecular weight of 971.21 g/mol. Its IUPAC name is (3S)-N-[(2S)-1-[[(8S,14S)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18,22-trimethyl-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-morpholin-4-ylbut-2-ynoyl)pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(2S)-1-[[(8S,14S)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18,22-trimethyl-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-morpholin-4-ylbut-2-ynoyl)pyrrolidine-3-carboxamide
• PubChem CID: 161128027
• Molecular Formula: C55H70N8O8
• Molecular Weight: 971.21 g/mol
• Exact Mass: 970.53
• IUPAC Name: (3S)-N-[(2S)-1-[[(8S,14S)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18,22-trimethyl-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-morpholin-4-ylbut-2-ynoyl)pyrrolidine-3-carboxamide
• SMILES: CO[C@@H](C)c1ncccc1-c1c2c3cc(ccc3n1C)-c1cccc(c1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]1CCN(C(=O)C#CCN3CCOCC3)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C55H70N8O8/c1-35(2)49(60(7)52(66)40-20-24-62(33-40)47(64)17-12-22-61-25-27-70-28-26-61)51(65)57-45-30-37-13-9-14-38(29-37)39-18-19-46-42(31-39)43(50(59(46)6)41-15-10-21-56-48(41)36(3)69-8)32-55(4,5)34-71-54(68)44-16-11-23-63(58-44)53(45)67/h9-10,13-15,18-19,21,29,31,35-36,40,44-45,49,58H,11,16,20,22-28,30,32-34H2,1-8H3,(H,57,65)/t36-,40-,44-,45-,49-/m0/s1
• InChIKey: GANMQABBYJGOQO-OCKIDNGDSA-N
• XLogP: 4.93
• TPSA: 167.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	971.21
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-1-[[(8S,14S)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18,22-trimethyl-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-morpholin-4-ylbut-2-ynoyl)pyrrolidine-3-carboxamide?

The IUPAC name of (3S)-N-[(2S)-1-[[(8S,14S)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18,22-trimethyl-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-morpholin-4-ylbut-2-ynoyl)pyrrolidine-3-carboxamide (CID 161128027) is (3S)-N-[(2S)-1-[[(8S,14S)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18,22-trimethyl-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-morpholin-4-ylbut-2-ynoyl)pyrrolidine-3-carboxamide.

What is the SMILES notation for (3S)-N-[(2S)-1-[[(8S,14S)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18,22-trimethyl-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-morpholin-4-ylbut-2-ynoyl)pyrrolidine-3-carboxamide?

The canonical SMILES for (3S)-N-[(2S)-1-[[(8S,14S)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18,22-trimethyl-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-morpholin-4-ylbut-2-ynoyl)pyrrolidine-3-carboxamide is CO[C@@H](C)c1ncccc1-c1c2c3cc(ccc3n1C)-c1cccc(c1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]1CCN(C(=O)C#CCN3CCOCC3)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of (3S)-N-[(2S)-1-[[(8S,14S)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18,22-trimethyl-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-morpholin-4-ylbut-2-ynoyl)pyrrolidine-3-carboxamide?

The InChIKey is GANMQABBYJGOQO-OCKIDNGDSA-N. The full InChI is InChI=1S/C55H70N8O8/c1-35(2)49(60(7)52(66)40-20-24-62(33-40)47(64)17-12-22-61-25-27-70-28-26-61)51(65)57-45-30-37-13-9-14-38(29-37)39-18-19-46-42(31-39)43(50(59(46)6)41-15-10-21-56-48(41)36(3)69-8)32-55(4,5)34-71-54(68)44-16-11-23-63(58-44)53(45)67/h9-10,13-15,18-19,21,29,31,35-36,40,44-45,49,58H,11,16,20,22-28,30,32-34H2,1-8H3,(H,57,65)/t36-,40-,44-,45-,49-/m0/s1.

What are the key properties of (3S)-N-[(2S)-1-[[(8S,14S)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18,22-trimethyl-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-morpholin-4-ylbut-2-ynoyl)pyrrolidine-3-carboxamide?

(3S)-N-[(2S)-1-[[(8S,14S)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18,22-trimethyl-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-morpholin-4-ylbut-2-ynoyl)pyrrolidine-3-carboxamide has a molecular weight of 971.21 g/mol, XLogP of 4.93, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(2S)-1-[[(8S,14S)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18,22-trimethyl-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-morpholin-4-ylbut-2-ynoyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 161128027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).