(2S)-N-[(6S,8S,14S)-21-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-propan-2-yl-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-2-cyclopentyl-2-[2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]acetamide

C61H84F3N11O8 — CID 167563634

About (2S)-N-[(6S,8S,14S)-21-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-propan-2-yl-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-2-cyclopentyl-2-[2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]acetamide

(2S)-N-[(6S,8S,14S)-21-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-propan-2-yl-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-2-cyclopentyl-2-[2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]acetamide (PubChem CID 167563634) has the molecular formula C61H84F3N11O8 and a molecular weight of 1156.41 g/mol. Its IUPAC name is (2S)-N-[(6S,8S,14S)-21-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-propan-2-yl-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-2-cyclopentyl-2-[2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]acetamide.

Molecular Properties

• Compound Name: (2S)-N-[(6S,8S,14S)-21-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-propan-2-yl-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-2-cyclopentyl-2-[2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]acetamide
• PubChem CID: 167563634
• Molecular Formula: C61H84F3N11O8
• Molecular Weight: 1156.41 g/mol
• Exact Mass: 1155.65
• IUPAC Name: (2S)-N-[(6S,8S,14S)-21-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-propan-2-yl-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-2-cyclopentyl-2-[2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]acetamide
• SMILES: CC(C)c1ncc(N2CCN3CCOC[C@@H]3C2)cc1-c1c2c3cc(ccc3n1CC(F)(F)F)N1CCO[C@@H](C[C@H](NC(=O)[C@H](C3CCCC3)N3CCOC4(CN(C(=O)[C@@H]5N[C@@H]5C5CC5)C4)C3)C(=O)N3CCC[C@H](N3)C(=O)OCC(C)(C)C2)C1
• InChI: InChI=1S/C61H84F3N11O8/c1-37(2)50-45(25-41(28-65-50)70-17-16-69-18-21-80-31-42(69)29-70)54-46-27-59(3,4)36-82-58(79)47-10-7-15-75(68-47)56(77)48(26-43-30-71(19-22-81-43)40-13-14-49(44(46)24-40)74(54)35-61(62,63)64)66-55(76)53(39-8-5-6-9-39)72-20-23-83-60(32-72)33-73(34-60)57(78)52-51(67-52)38-11-12-38/h13-14,24-25,28,37-39,42-43,47-48,51-53,67-68H,5-12,15-23,26-27,29-36H2,1-4H3,(H,66,76)/t42-,43-,47-,48-,51+,52+,53-/m0/s1
• InChIKey: DZJQMRKFEVYNFD-GUQCXRDTSA-N
• XLogP: 4.83
• TPSA: 188.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1156.41
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(6S,8S,14S)-21-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-propan-2-yl-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-2-cyclopentyl-2-[2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]acetamide?

The IUPAC name of (2S)-N-[(6S,8S,14S)-21-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-propan-2-yl-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-2-cyclopentyl-2-[2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]acetamide (CID 167563634) is (2S)-N-[(6S,8S,14S)-21-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-propan-2-yl-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-2-cyclopentyl-2-[2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]acetamide.

What is the SMILES notation for (2S)-N-[(6S,8S,14S)-21-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-propan-2-yl-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-2-cyclopentyl-2-[2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]acetamide?

The canonical SMILES for (2S)-N-[(6S,8S,14S)-21-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-propan-2-yl-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-2-cyclopentyl-2-[2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]acetamide is CC(C)c1ncc(N2CCN3CCOC[C@@H]3C2)cc1-c1c2c3cc(ccc3n1CC(F)(F)F)N1CCO[C@@H](C[C@H](NC(=O)[C@H](C3CCCC3)N3CCOC4(CN(C(=O)[C@@H]5N[C@@H]5C5CC5)C4)C3)C(=O)N3CCC[C@H](N3)C(=O)OCC(C)(C)C2)C1.

What is the InChIKey of (2S)-N-[(6S,8S,14S)-21-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-propan-2-yl-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-2-cyclopentyl-2-[2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]acetamide?

The InChIKey is DZJQMRKFEVYNFD-GUQCXRDTSA-N. The full InChI is InChI=1S/C61H84F3N11O8/c1-37(2)50-45(25-41(28-65-50)70-17-16-69-18-21-80-31-42(69)29-70)54-46-27-59(3,4)36-82-58(79)47-10-7-15-75(68-47)56(77)48(26-43-30-71(19-22-81-43)40-13-14-49(44(46)24-40)74(54)35-61(62,63)64)66-55(76)53(39-8-5-6-9-39)72-20-23-83-60(32-72)33-73(34-60)57(78)52-51(67-52)38-11-12-38/h13-14,24-25,28,37-39,42-43,47-48,51-53,67-68H,5-12,15-23,26-27,29-36H2,1-4H3,(H,66,76)/t42-,43-,47-,48-,51+,52+,53-/m0/s1.

What are the key properties of (2S)-N-[(6S,8S,14S)-21-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-propan-2-yl-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-2-cyclopentyl-2-[2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]acetamide?

(2S)-N-[(6S,8S,14S)-21-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-propan-2-yl-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-2-cyclopentyl-2-[2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]acetamide has a molecular weight of 1156.41 g/mol, XLogP of 4.83, 10 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(6S,8S,14S)-21-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-propan-2-yl-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-2-cyclopentyl-2-[2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]acetamide is sourced from PubChem (CID 167563634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).