(2S)-N-[(8S,14S)-21-[5-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-4-(1-fluoroethyl)-18,18-dimethyl-9,15-dioxo-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)-2,7-diazaspiro[4.4]nonan-2-yl]acetamide

C61H84FN9O5 — CID 166144113

About (2S)-N-[(8S,14S)-21-[5-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-4-(1-fluoroethyl)-18,18-dimethyl-9,15-dioxo-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)-2,7-diazaspiro[4.4]nonan-2-yl]acetamide

(2S)-N-[(8S,14S)-21-[5-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-4-(1-fluoroethyl)-18,18-dimethyl-9,15-dioxo-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)-2,7-diazaspiro[4.4]nonan-2-yl]acetamide (PubChem CID 166144113) has the molecular formula C61H84FN9O5 and a molecular weight of 1042.40 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-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-4-(1-fluoroethyl)-18,18-dimethyl-9,15-dioxo-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)-2,7-diazaspiro[4.4]nonan-2-yl]acetamide.

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-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-4-(1-fluoroethyl)-18,18-dimethyl-9,15-dioxo-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)-2,7-diazaspiro[4.4]nonan-2-yl]acetamide
• PubChem CID: 166144113
• Molecular Formula: C61H84FN9O5
• Molecular Weight: 1042.40 g/mol
• Exact Mass: 1041.66
• 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-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-4-(1-fluoroethyl)-18,18-dimethyl-9,15-dioxo-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)-2,7-diazaspiro[4.4]nonan-2-yl]acetamide
• SMILES: CCn1c(-c2cc(N3CCN4CCCC[C@@H]4C3)cnc2[C@H](C)OC)c2c3cc(ccc31)-c1cc(cc(C(C)F)c1)C[C@H](NC(=O)[C@H](C1CCCC1)N1CC[C@]3(CCNC3)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C61H84FN9O5/c1-7-70-53-18-17-43-31-48(53)50(56(70)49-32-47(34-64-54(49)40(3)75-6)68-26-25-67-22-11-10-15-46(67)35-68)33-60(4,5)38-76-59(74)51-16-12-23-71(66-51)58(73)52(29-41-27-44(39(2)62)30-45(43)28-41)65-57(72)55(42-13-8-9-14-42)69-24-20-61(37-69)19-21-63-36-61/h17-18,27-28,30-32,34,39-40,42,46,51-52,55,63,66H,7-16,19-26,29,33,35-38H2,1-6H3,(H,65,72)/t39?,40-,46+,51-,52-,55-,61-/m0/s1
• InChIKey: PTBXXFDROOPUFP-XEGNJPEBSA-N
• XLogP: 8.70
• TPSA: 136.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1042.40
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-4-(1-fluoroethyl)-18,18-dimethyl-9,15-dioxo-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)-2,7-diazaspiro[4.4]nonan-2-yl]acetamide?

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-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-4-(1-fluoroethyl)-18,18-dimethyl-9,15-dioxo-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)-2,7-diazaspiro[4.4]nonan-2-yl]acetamide (CID 166144113) is (2S)-N-[(8S,14S)-21-[5-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-4-(1-fluoroethyl)-18,18-dimethyl-9,15-dioxo-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)-2,7-diazaspiro[4.4]nonan-2-yl]acetamide.

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-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-4-(1-fluoroethyl)-18,18-dimethyl-9,15-dioxo-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)-2,7-diazaspiro[4.4]nonan-2-yl]acetamide?

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-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-4-(1-fluoroethyl)-18,18-dimethyl-9,15-dioxo-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)-2,7-diazaspiro[4.4]nonan-2-yl]acetamide is CCn1c(-c2cc(N3CCN4CCCC[C@@H]4C3)cnc2[C@H](C)OC)c2c3cc(ccc31)-c1cc(cc(C(C)F)c1)C[C@H](NC(=O)[C@H](C1CCCC1)N1CC[C@]3(CCNC3)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-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-4-(1-fluoroethyl)-18,18-dimethyl-9,15-dioxo-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)-2,7-diazaspiro[4.4]nonan-2-yl]acetamide?

The InChIKey is PTBXXFDROOPUFP-XEGNJPEBSA-N. The full InChI is InChI=1S/C61H84FN9O5/c1-7-70-53-18-17-43-31-48(53)50(56(70)49-32-47(34-64-54(49)40(3)75-6)68-26-25-67-22-11-10-15-46(67)35-68)33-60(4,5)38-76-59(74)51-16-12-23-71(66-51)58(73)52(29-41-27-44(39(2)62)30-45(43)28-41)65-57(72)55(42-13-8-9-14-42)69-24-20-61(37-69)19-21-63-36-61/h17-18,27-28,30-32,34,39-40,42,46,51-52,55,63,66H,7-16,19-26,29,33,35-38H2,1-6H3,(H,65,72)/t39?,40-,46+,51-,52-,55-,61-/m0/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-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-4-(1-fluoroethyl)-18,18-dimethyl-9,15-dioxo-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)-2,7-diazaspiro[4.4]nonan-2-yl]acetamide?

(2S)-N-[(8S,14S)-21-[5-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-4-(1-fluoroethyl)-18,18-dimethyl-9,15-dioxo-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)-2,7-diazaspiro[4.4]nonan-2-yl]acetamide has a molecular weight of 1042.40 g/mol, XLogP of 8.70, 10 rotatable bonds, 3 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-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-4-(1-fluoroethyl)-18,18-dimethyl-9,15-dioxo-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)-2,7-diazaspiro[4.4]nonan-2-yl]acetamide is sourced from PubChem (CID 166144113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).