(2S)-N-[(8S,14S)-21-[3-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-6-[(1S)-1-methoxyethyl]-3,4-dihydropyridin-5-yl]-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-cyclopentyl-2-[(5S)-2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]acetamide

C65H87F3N10O6 — CID 167212265

About (2S)-N-[(8S,14S)-21-[3-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-6-[(1S)-1-methoxyethyl]-3,4-dihydropyridin-5-yl]-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-cyclopentyl-2-[(5S)-2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]acetamide

(2S)-N-[(8S,14S)-21-[3-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-6-[(1S)-1-methoxyethyl]-3,4-dihydropyridin-5-yl]-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-cyclopentyl-2-[(5S)-2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]acetamide (PubChem CID 167212265) has the molecular formula C65H87F3N10O6 and a molecular weight of 1161.47 g/mol. Its IUPAC name is (2S)-N-[(8S,14S)-21-[3-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-6-[(1S)-1-methoxyethyl]-3,4-dihydropyridin-5-yl]-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-cyclopentyl-2-[(5S)-2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]acetamide.

Molecular Properties

• Compound Name: (2S)-N-[(8S,14S)-21-[3-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-6-[(1S)-1-methoxyethyl]-3,4-dihydropyridin-5-yl]-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-cyclopentyl-2-[(5S)-2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]acetamide
• PubChem CID: 167212265
• Molecular Formula: C65H87F3N10O6
• Molecular Weight: 1161.47 g/mol
• Exact Mass: 1160.68
• IUPAC Name: (2S)-N-[(8S,14S)-21-[3-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-6-[(1S)-1-methoxyethyl]-3,4-dihydropyridin-5-yl]-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-cyclopentyl-2-[(5S)-2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]acetamide
• SMILES: CO[C@@H](C)C1=C(c2c3c4cc(ccc4n2CC(F)(F)F)-c2cccc(c2)C[C@H](NC(=O)[C@H](C2CCCC2)N2CC[C@]4(CCN(C(=O)[C@@H]5N[C@@H]5C5CC5)C4)C2)C(=O)N2CCC[C@H](N2)C(=O)OCC(C)(C)C3)CC(N2CCN3CCCC[C@@H]3C2)C=N1
• InChI: InChI=1S/C65H87F3N10O6/c1-40(83-4)54-49(32-47(34-69-54)74-28-27-73-23-8-7-15-46(73)35-74)58-50-33-63(2,3)39-84-62(82)51-16-10-24-78(72-51)60(80)52(30-41-11-9-14-44(29-41)45-19-20-53(48(50)31-45)77(58)38-65(66,67)68)70-59(79)57(43-12-5-6-13-43)75-25-21-64(36-75)22-26-76(37-64)61(81)56-55(71-56)42-17-18-42/h9,11,14,19-20,29,31,34,40,42-43,46-47,51-52,55-57,71-72H,5-8,10,12-13,15-18,21-28,30,32-33,35-39H2,1-4H3,(H,70,79)/t40-,46+,47?,51-,52-,55+,56+,57-,64-/m0/s1
• InChIKey: CXMAISDACQWFTC-ZXQKBHOPSA-N
• XLogP: 7.51
• TPSA: 166.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1161.47
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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-[3-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-6-[(1S)-1-methoxyethyl]-3,4-dihydropyridin-5-yl]-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-cyclopentyl-2-[(5S)-2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]acetamide?

The IUPAC name of (2S)-N-[(8S,14S)-21-[3-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-6-[(1S)-1-methoxyethyl]-3,4-dihydropyridin-5-yl]-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-cyclopentyl-2-[(5S)-2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]acetamide (CID 167212265) is (2S)-N-[(8S,14S)-21-[3-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-6-[(1S)-1-methoxyethyl]-3,4-dihydropyridin-5-yl]-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-cyclopentyl-2-[(5S)-2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]acetamide.

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

The canonical SMILES for (2S)-N-[(8S,14S)-21-[3-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-6-[(1S)-1-methoxyethyl]-3,4-dihydropyridin-5-yl]-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-cyclopentyl-2-[(5S)-2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]acetamide is CO[C@@H](C)C1=C(c2c3c4cc(ccc4n2CC(F)(F)F)-c2cccc(c2)C[C@H](NC(=O)[C@H](C2CCCC2)N2CC[C@]4(CCN(C(=O)[C@@H]5N[C@@H]5C5CC5)C4)C2)C(=O)N2CCC[C@H](N2)C(=O)OCC(C)(C)C3)CC(N2CCN3CCCC[C@@H]3C2)C=N1.

What is the InChIKey of (2S)-N-[(8S,14S)-21-[3-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-6-[(1S)-1-methoxyethyl]-3,4-dihydropyridin-5-yl]-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-cyclopentyl-2-[(5S)-2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]acetamide?

The InChIKey is CXMAISDACQWFTC-ZXQKBHOPSA-N. The full InChI is InChI=1S/C65H87F3N10O6/c1-40(83-4)54-49(32-47(34-69-54)74-28-27-73-23-8-7-15-46(73)35-74)58-50-33-63(2,3)39-84-62(82)51-16-10-24-78(72-51)60(80)52(30-41-11-9-14-44(29-41)45-19-20-53(48(50)31-45)77(58)38-65(66,67)68)70-59(79)57(43-12-5-6-13-43)75-25-21-64(36-75)22-26-76(37-64)61(81)56-55(71-56)42-17-18-42/h9,11,14,19-20,29,31,34,40,42-43,46-47,51-52,55-57,71-72H,5-8,10,12-13,15-18,21-28,30,32-33,35-39H2,1-4H3,(H,70,79)/t40-,46+,47?,51-,52-,55+,56+,57-,64-/m0/s1.

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

(2S)-N-[(8S,14S)-21-[3-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-6-[(1S)-1-methoxyethyl]-3,4-dihydropyridin-5-yl]-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-cyclopentyl-2-[(5S)-2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]acetamide has a molecular weight of 1161.47 g/mol, XLogP of 7.51, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(8S,14S)-21-[3-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-6-[(1S)-1-methoxyethyl]-3,4-dihydropyridin-5-yl]-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-cyclopentyl-2-[(5S)-2-[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]acetamide is sourced from PubChem (CID 167212265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).