(2S)-N-[(8S,14S)-21-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-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]-2-[2-[(2R)-aziridine-2-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-2-cyclopentylacetamide

C60H77F3N10O8 — CID 166145466

About (2S)-N-[(8S,14S)-21-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-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]-2-[2-[(2R)-aziridine-2-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-2-cyclopentylacetamide

(2S)-N-[(8S,14S)-21-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-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]-2-[2-[(2R)-aziridine-2-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-2-cyclopentylacetamide (PubChem CID 166145466) has the molecular formula C60H77F3N10O8 and a molecular weight of 1123.33 g/mol. Its IUPAC name is (2S)-N-[(8S,14S)-21-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-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]-2-[2-[(2R)-aziridine-2-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-2-cyclopentylacetamide.

Molecular Properties

• Compound Name: (2S)-N-[(8S,14S)-21-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-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]-2-[2-[(2R)-aziridine-2-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-2-cyclopentylacetamide
• PubChem CID: 166145466
• Molecular Formula: C60H77F3N10O8
• Molecular Weight: 1123.33 g/mol
• Exact Mass: 1122.59
• IUPAC Name: (2S)-N-[(8S,14S)-21-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-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]-2-[2-[(2R)-aziridine-2-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-2-cyclopentylacetamide
• SMILES: CO[C@@H](C)c1ncc(N2CCN3CCOC[C@@H]3C2)cc1-c1c2c3cc(ccc3n1CC(F)(F)F)-c1cccc(c1)C[C@H](NC(=O)[C@H](C1CCCC1)N1CCOC3(CN(C(=O)[C@H]4CN4)C3)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C60H77F3N10O8/c1-37(78-4)51-45(26-42(28-65-51)69-18-17-68-19-21-79-31-43(68)30-69)53-46-27-58(2,3)36-80-57(77)47-13-8-16-73(67-47)56(76)48(24-38-9-7-12-40(23-38)41-14-15-50(44(46)25-41)72(53)35-60(61,62)63)66-54(74)52(39-10-5-6-11-39)70-20-22-81-59(32-70)33-71(34-59)55(75)49-29-64-49/h7,9,12,14-15,23,25-26,28,37,39,43,47-49,52,64,67H,5-6,8,10-11,13,16-22,24,27,29-36H2,1-4H3,(H,66,74)/t37-,43-,47-,48-,49+,52-/m0/s1
• InChIKey: VIRQEKBHEYXCKX-HCFMSRMRSA-N
• XLogP: 5.25
• TPSA: 185.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1123.33
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(8S,14S)-21-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-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]-2-[2-[(2R)-aziridine-2-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-2-cyclopentylacetamide?

The IUPAC name of (2S)-N-[(8S,14S)-21-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-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]-2-[2-[(2R)-aziridine-2-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-2-cyclopentylacetamide (CID 166145466) is (2S)-N-[(8S,14S)-21-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-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]-2-[2-[(2R)-aziridine-2-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-2-cyclopentylacetamide.

What is the SMILES notation for (2S)-N-[(8S,14S)-21-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-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]-2-[2-[(2R)-aziridine-2-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-2-cyclopentylacetamide?

The canonical SMILES for (2S)-N-[(8S,14S)-21-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-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]-2-[2-[(2R)-aziridine-2-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-2-cyclopentylacetamide is CO[C@@H](C)c1ncc(N2CCN3CCOC[C@@H]3C2)cc1-c1c2c3cc(ccc3n1CC(F)(F)F)-c1cccc(c1)C[C@H](NC(=O)[C@H](C1CCCC1)N1CCOC3(CN(C(=O)[C@H]4CN4)C3)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of (2S)-N-[(8S,14S)-21-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-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]-2-[2-[(2R)-aziridine-2-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-2-cyclopentylacetamide?

The InChIKey is VIRQEKBHEYXCKX-HCFMSRMRSA-N. The full InChI is InChI=1S/C60H77F3N10O8/c1-37(78-4)51-45(26-42(28-65-51)69-18-17-68-19-21-79-31-43(68)30-69)53-46-27-58(2,3)36-80-57(77)47-13-8-16-73(67-47)56(76)48(24-38-9-7-12-40(23-38)41-14-15-50(44(46)25-41)72(53)35-60(61,62)63)66-54(74)52(39-10-5-6-11-39)70-20-22-81-59(32-70)33-71(34-59)55(75)49-29-64-49/h7,9,12,14-15,23,25-26,28,37,39,43,47-49,52,64,67H,5-6,8,10-11,13,16-22,24,27,29-36H2,1-4H3,(H,66,74)/t37-,43-,47-,48-,49+,52-/m0/s1.

What are the key properties of (2S)-N-[(8S,14S)-21-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-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]-2-[2-[(2R)-aziridine-2-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-2-cyclopentylacetamide?

(2S)-N-[(8S,14S)-21-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-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]-2-[2-[(2R)-aziridine-2-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-2-cyclopentylacetamide has a molecular weight of 1123.33 g/mol, XLogP of 5.25, 10 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(8S,14S)-21-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-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]-2-[2-[(2R)-aziridine-2-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-2-cyclopentylacetamide is sourced from PubChem (CID 166145466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).