(2S)-N-[(8S,14S)-21-[5-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-propan-2-yl-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-[(5S)-2-[(2R,3R)-1-[(R)-tert-butylsulfinyl]-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-2-cyclopentylacetamide

C69H93F3N10O6S — CID 167595020

About (2S)-N-[(8S,14S)-21-[5-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-propan-2-yl-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-[(5S)-2-[(2R,3R)-1-[(R)-tert-butylsulfinyl]-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-2-cyclopentylacetamide

(2S)-N-[(8S,14S)-21-[5-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-propan-2-yl-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-[(5S)-2-[(2R,3R)-1-[(R)-tert-butylsulfinyl]-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-2-cyclopentylacetamide (PubChem CID 167595020) has the molecular formula C69H93F3N10O6S and a molecular weight of 1247.63 g/mol. Its IUPAC name is (2S)-N-[(8S,14S)-21-[5-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-propan-2-yl-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-[(5S)-2-[(2R,3R)-1-[(R)-tert-butylsulfinyl]-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-2-cyclopentylacetamide.

Molecular Properties

• Compound Name: (2S)-N-[(8S,14S)-21-[5-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-propan-2-yl-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-[(5S)-2-[(2R,3R)-1-[(R)-tert-butylsulfinyl]-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-2-cyclopentylacetamide
• PubChem CID: 167595020
• Molecular Formula: C69H93F3N10O6S
• Molecular Weight: 1247.63 g/mol
• Exact Mass: 1246.70
• IUPAC Name: (2S)-N-[(8S,14S)-21-[5-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-propan-2-yl-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-[(5S)-2-[(2R,3R)-1-[(R)-tert-butylsulfinyl]-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-2-cyclopentylacetamide
• SMILES: CC(C)c1ncc(N2CCN3CCCC[C@@H]3C2)cc1-c1c2c3cc(ccc3n1CC(F)(F)F)-c1cccc(c1)C[C@H](NC(=O)[C@H](C1CCCC1)N1CC[C@]3(CCN(C(=O)[C@H]4[C@@H](C5CC5)N4[S@](=O)C(C)(C)C)C3)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C69H93F3N10O6S/c1-43(2)57-52(35-50(37-73-57)77-31-30-76-26-11-10-18-49(76)38-77)60-53-36-67(6,7)42-88-65(86)54-19-13-27-81(75-54)63(84)55(33-44-14-12-17-47(32-44)48-22-23-56(51(53)34-48)80(60)41-69(70,71)72)74-62(83)59(45-15-8-9-16-45)78-28-24-68(39-78)25-29-79(40-68)64(85)61-58(46-20-21-46)82(61)89(87)66(3,4)5/h12,14,17,22-23,32,34-35,37,43,45-46,49,54-55,58-59,61,75H,8-11,13,15-16,18-21,24-31,33,36,38-42H2,1-7H3,(H,74,83)/t49-,54+,55+,58-,59+,61-,68+,82?,89-/m1/s1
• InChIKey: YLOOVJVQNXEWTE-JDVPBHBXSA-N
• XLogP: 9.79
• TPSA: 155.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1247.63
LogP ≤ 5	9.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-propan-2-yl-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-[(5S)-2-[(2R,3R)-1-[(R)-tert-butylsulfinyl]-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-2-cyclopentylacetamide?

The IUPAC name of (2S)-N-[(8S,14S)-21-[5-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-propan-2-yl-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-[(5S)-2-[(2R,3R)-1-[(R)-tert-butylsulfinyl]-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-2-cyclopentylacetamide (CID 167595020) is (2S)-N-[(8S,14S)-21-[5-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-propan-2-yl-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-[(5S)-2-[(2R,3R)-1-[(R)-tert-butylsulfinyl]-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-2-cyclopentylacetamide.

What is the SMILES notation for (2S)-N-[(8S,14S)-21-[5-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-propan-2-yl-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-[(5S)-2-[(2R,3R)-1-[(R)-tert-butylsulfinyl]-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-2-cyclopentylacetamide?

The canonical SMILES for (2S)-N-[(8S,14S)-21-[5-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-propan-2-yl-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-[(5S)-2-[(2R,3R)-1-[(R)-tert-butylsulfinyl]-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-2-cyclopentylacetamide is CC(C)c1ncc(N2CCN3CCCC[C@@H]3C2)cc1-c1c2c3cc(ccc3n1CC(F)(F)F)-c1cccc(c1)C[C@H](NC(=O)[C@H](C1CCCC1)N1CC[C@]3(CCN(C(=O)[C@H]4[C@@H](C5CC5)N4[S@](=O)C(C)(C)C)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-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-propan-2-yl-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-[(5S)-2-[(2R,3R)-1-[(R)-tert-butylsulfinyl]-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-2-cyclopentylacetamide?

The InChIKey is YLOOVJVQNXEWTE-JDVPBHBXSA-N. The full InChI is InChI=1S/C69H93F3N10O6S/c1-43(2)57-52(35-50(37-73-57)77-31-30-76-26-11-10-18-49(76)38-77)60-53-36-67(6,7)42-88-65(86)54-19-13-27-81(75-54)63(84)55(33-44-14-12-17-47(32-44)48-22-23-56(51(53)34-48)80(60)41-69(70,71)72)74-62(83)59(45-15-8-9-16-45)78-28-24-68(39-78)25-29-79(40-68)64(85)61-58(46-20-21-46)82(61)89(87)66(3,4)5/h12,14,17,22-23,32,34-35,37,43,45-46,49,54-55,58-59,61,75H,8-11,13,15-16,18-21,24-31,33,36,38-42H2,1-7H3,(H,74,83)/t49-,54+,55+,58-,59+,61-,68+,82?,89-/m1/s1.

What are the key properties of (2S)-N-[(8S,14S)-21-[5-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-propan-2-yl-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-[(5S)-2-[(2R,3R)-1-[(R)-tert-butylsulfinyl]-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-2-cyclopentylacetamide?

(2S)-N-[(8S,14S)-21-[5-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-propan-2-yl-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-[(5S)-2-[(2R,3R)-1-[(R)-tert-butylsulfinyl]-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-2-cyclopentylacetamide has a molecular weight of 1247.63 g/mol, XLogP of 9.79, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(8S,14S)-21-[5-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-propan-2-yl-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-[(5S)-2-[(2R,3R)-1-[(R)-tert-butylsulfinyl]-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-2-cyclopentylacetamide is sourced from PubChem (CID 167595020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).