(2S)-N-[(7S,13S)-20-[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]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-2-cyclopentyl-2-[2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]acetamide

C60H78F3N11O8S — CID 166144186

About (2S)-N-[(7S,13S)-20-[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]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-2-cyclopentyl-2-[2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]acetamide

(2S)-N-[(7S,13S)-20-[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]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-2-cyclopentyl-2-[2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]acetamide (PubChem CID 166144186) has the molecular formula C60H78F3N11O8S and a molecular weight of 1170.41 g/mol. Its IUPAC name is (2S)-N-[(7S,13S)-20-[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]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-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-[(7S,13S)-20-[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]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-2-cyclopentyl-2-[2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]acetamide
• PubChem CID: 166144186
• Molecular Formula: C60H78F3N11O8S
• Molecular Weight: 1170.41 g/mol
• Exact Mass: 1169.57
• IUPAC Name: (2S)-N-[(7S,13S)-20-[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]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-2-cyclopentyl-2-[2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]acetamide
• SMILES: CO[C@@H](C)c1ncc(N2CCN3CCOC[C@@H]3C2)cc1-c1c2c3cc(ccc3n1CC(F)(F)F)-c1csc(n1)C[C@H](NC(=O)[C@H](C1CCCC1)N1CCOC3(CN(C(=O)[C@@H]4N[C@@H]4C4CC4)C3)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C60H78F3N11O8S/c1-35(79-4)49-42(23-39(26-64-49)70-17-16-69-18-20-80-28-40(69)27-70)53-43-25-58(2,3)34-81-57(78)44-10-7-15-74(68-44)55(76)45(24-48-65-46(29-83-48)38-13-14-47(41(43)22-38)73(53)33-60(61,62)63)66-54(75)52(37-8-5-6-9-37)71-19-21-82-59(30-71)31-72(32-59)56(77)51-50(67-51)36-11-12-36/h13-14,22-23,26,29,35-37,40,44-45,50-52,67-68H,5-12,15-21,24-25,27-28,30-34H2,1-4H3,(H,66,75)/t35-,40-,44-,45-,50+,51+,52-/m0/s1
• InChIKey: WFPNREVLYMIOIC-JSTXTXRDSA-N
• XLogP: 5.49
• TPSA: 198.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1170.41
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(7S,13S)-20-[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]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-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-[(7S,13S)-20-[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]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-2-cyclopentyl-2-[2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]acetamide (CID 166144186) is (2S)-N-[(7S,13S)-20-[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]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-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-[(7S,13S)-20-[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]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-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-[(7S,13S)-20-[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]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-2-cyclopentyl-2-[2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]acetamide is CO[C@@H](C)c1ncc(N2CCN3CCOC[C@@H]3C2)cc1-c1c2c3cc(ccc3n1CC(F)(F)F)-c1csc(n1)C[C@H](NC(=O)[C@H](C1CCCC1)N1CCOC3(CN(C(=O)[C@@H]4N[C@@H]4C4CC4)C3)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of (2S)-N-[(7S,13S)-20-[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]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-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 WFPNREVLYMIOIC-JSTXTXRDSA-N. The full InChI is InChI=1S/C60H78F3N11O8S/c1-35(79-4)49-42(23-39(26-64-49)70-17-16-69-18-20-80-28-40(69)27-70)53-43-25-58(2,3)34-81-57(78)44-10-7-15-74(68-44)55(76)45(24-48-65-46(29-83-48)38-13-14-47(41(43)22-38)73(53)33-60(61,62)63)66-54(75)52(37-8-5-6-9-37)71-19-21-82-59(30-71)31-72(32-59)56(77)51-50(67-51)36-11-12-36/h13-14,22-23,26,29,35-37,40,44-45,50-52,67-68H,5-12,15-21,24-25,27-28,30-34H2,1-4H3,(H,66,75)/t35-,40-,44-,45-,50+,51+,52-/m0/s1.

What are the key properties of (2S)-N-[(7S,13S)-20-[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]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-2-cyclopentyl-2-[2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]acetamide?

(2S)-N-[(7S,13S)-20-[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]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-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 1170.41 g/mol, XLogP of 5.49, 11 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(7S,13S)-20-[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]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-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 166144186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).