(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-(fluoromethyl)-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(29),3,5,20,23(27),24-heptaen-8-yl]-2-cyclopentyl-2-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]acetamide

C60H82FN9O5 — CID 167212534

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-(fluoromethyl)-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(29),3,5,20,23(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-(fluoromethyl)-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(29),3,5,20,23(27),24-heptaen-8-yl]-2-cyclopentyl-2-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]acetamide (PubChem CID 167212534) has the molecular formula C60H82FN9O5 and a molecular weight of 1028.37 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-(fluoromethyl)-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(29),3,5,20,23(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-(fluoromethyl)-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(29),3,5,20,23(27),24-heptaen-8-yl]-2-cyclopentyl-2-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]acetamide
• PubChem CID: 167212534
• Molecular Formula: C60H82FN9O5
• Molecular Weight: 1028.37 g/mol
• Exact Mass: 1027.64
• 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-(fluoromethyl)-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(29),3,5,20,23(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(CF)cc(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/C60H82FN9O5/c1-6-69-52-17-16-43-30-47(52)49(55(69)48-31-46(34-63-53(48)39(2)74-5)67-25-24-66-21-10-9-14-45(66)35-67)32-59(3,4)38-75-58(73)50-15-11-22-70(65-50)57(72)51(29-40-26-41(33-61)28-44(43)27-40)64-56(71)54(42-12-7-8-13-42)68-23-19-60(37-68)18-20-62-36-60/h16-17,26-28,30-31,34,39,42,45,50-51,54,62,65H,6-15,18-25,29,32-33,35-38H2,1-5H3,(H,64,71)/t39-,45+,50-,51-,54-,60-/m0/s1
• InChIKey: FAVWQZWGMPPDNP-PWOZSMRZSA-N
• XLogP: 8.13
• TPSA: 136.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1028.37
LogP ≤ 5	8.13
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-(fluoromethyl)-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(29),3,5,20,23(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-(fluoromethyl)-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(29),3,5,20,23(27),24-heptaen-8-yl]-2-cyclopentyl-2-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]acetamide (CID 167212534) 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-(fluoromethyl)-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(29),3,5,20,23(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-(fluoromethyl)-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(29),3,5,20,23(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-(fluoromethyl)-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(29),3,5,20,23(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(CF)cc(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-(fluoromethyl)-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(29),3,5,20,23(27),24-heptaen-8-yl]-2-cyclopentyl-2-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]acetamide?

The InChIKey is FAVWQZWGMPPDNP-PWOZSMRZSA-N. The full InChI is InChI=1S/C60H82FN9O5/c1-6-69-52-17-16-43-30-47(52)49(55(69)48-31-46(34-63-53(48)39(2)74-5)67-25-24-66-21-10-9-14-45(66)35-67)32-59(3,4)38-75-58(73)50-15-11-22-70(65-50)57(72)51(29-40-26-41(33-61)28-44(43)27-40)64-56(71)54(42-12-7-8-13-42)68-23-19-60(37-68)18-20-62-36-60/h16-17,26-28,30-31,34,39,42,45,50-51,54,62,65H,6-15,18-25,29,32-33,35-38H2,1-5H3,(H,64,71)/t39-,45+,50-,51-,54-,60-/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-(fluoromethyl)-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(29),3,5,20,23(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-(fluoromethyl)-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(29),3,5,20,23(27),24-heptaen-8-yl]-2-cyclopentyl-2-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]acetamide has a molecular weight of 1028.37 g/mol, XLogP of 8.13, 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-(fluoromethyl)-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(29),3,5,20,23(27),24-heptaen-8-yl]-2-cyclopentyl-2-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]acetamide is sourced from PubChem (CID 167212534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).