tert-butyl (5S)-7-[(1S)-2-[[(8S,14S)-21-[3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-6-[(1S)-1-methoxyethyl]-3,4-dihydropyridin-5-yl]-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]amino]-1-cyclopentyl-2-oxoethyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate

C64H90FN9O8 — CID 167212839

About tert-butyl (5S)-7-[(1S)-2-[[(8S,14S)-21-[3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-6-[(1S)-1-methoxyethyl]-3,4-dihydropyridin-5-yl]-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]amino]-1-cyclopentyl-2-oxoethyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate

tert-butyl (5S)-7-[(1S)-2-[[(8S,14S)-21-[3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-6-[(1S)-1-methoxyethyl]-3,4-dihydropyridin-5-yl]-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]amino]-1-cyclopentyl-2-oxoethyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate (PubChem CID 167212839) has the molecular formula C64H90FN9O8 and a molecular weight of 1132.48 g/mol. Its IUPAC name is tert-butyl (5S)-7-[(1S)-2-[[(8S,14S)-21-[3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-6-[(1S)-1-methoxyethyl]-3,4-dihydropyridin-5-yl]-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]amino]-1-cyclopentyl-2-oxoethyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (5S)-7-[(1S)-2-[[(8S,14S)-21-[3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-6-[(1S)-1-methoxyethyl]-3,4-dihydropyridin-5-yl]-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]amino]-1-cyclopentyl-2-oxoethyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate
• PubChem CID: 167212839
• Molecular Formula: C64H90FN9O8
• Molecular Weight: 1132.48 g/mol
• Exact Mass: 1131.69
• IUPAC Name: tert-butyl (5S)-7-[(1S)-2-[[(8S,14S)-21-[3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-6-[(1S)-1-methoxyethyl]-3,4-dihydropyridin-5-yl]-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]amino]-1-cyclopentyl-2-oxoethyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate
• SMILES: CCn1c(C2=C([C@H](C)OC)N=CC(N3CCN4CCOC[C@@H]4C3)C2)c2c3cc(ccc31)-c1cc(CF)cc(c1)C[C@H](NC(=O)[C@H](C1CCCC1)N1CC[C@]3(CCN(C(=O)OC(C)(C)C)C3)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C64H90FN9O8/c1-9-73-54-17-16-45-31-49(54)51(57(73)50-32-47(35-66-55(50)41(2)79-8)70-24-23-69-25-26-80-37-48(69)36-70)33-63(6,7)40-81-60(77)52-15-12-20-74(68-52)59(76)53(30-42-27-43(34-65)29-46(45)28-42)67-58(75)56(44-13-10-11-14-44)71-21-18-64(38-71)19-22-72(39-64)61(78)82-62(3,4)5/h16-17,27-29,31,35,41,44,47-48,52-53,56,68H,9-15,18-26,30,32-34,36-40H2,1-8H3,(H,67,75)/t41-,47?,48-,52-,53-,56-,64-/m0/s1
• InChIKey: DIYKQCZCJZGZND-MJOIOGFBSA-N
• XLogP: 7.94
• TPSA: 162.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1132.48
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-7-[(1S)-2-[[(8S,14S)-21-[3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-6-[(1S)-1-methoxyethyl]-3,4-dihydropyridin-5-yl]-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]amino]-1-cyclopentyl-2-oxoethyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate?

The IUPAC name of tert-butyl (5S)-7-[(1S)-2-[[(8S,14S)-21-[3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-6-[(1S)-1-methoxyethyl]-3,4-dihydropyridin-5-yl]-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]amino]-1-cyclopentyl-2-oxoethyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate (CID 167212839) is tert-butyl (5S)-7-[(1S)-2-[[(8S,14S)-21-[3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-6-[(1S)-1-methoxyethyl]-3,4-dihydropyridin-5-yl]-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]amino]-1-cyclopentyl-2-oxoethyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate.

What is the SMILES notation for tert-butyl (5S)-7-[(1S)-2-[[(8S,14S)-21-[3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-6-[(1S)-1-methoxyethyl]-3,4-dihydropyridin-5-yl]-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]amino]-1-cyclopentyl-2-oxoethyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate?

The canonical SMILES for tert-butyl (5S)-7-[(1S)-2-[[(8S,14S)-21-[3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-6-[(1S)-1-methoxyethyl]-3,4-dihydropyridin-5-yl]-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]amino]-1-cyclopentyl-2-oxoethyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate is CCn1c(C2=C([C@H](C)OC)N=CC(N3CCN4CCOC[C@@H]4C3)C2)c2c3cc(ccc31)-c1cc(CF)cc(c1)C[C@H](NC(=O)[C@H](C1CCCC1)N1CC[C@]3(CCN(C(=O)OC(C)(C)C)C3)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of tert-butyl (5S)-7-[(1S)-2-[[(8S,14S)-21-[3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-6-[(1S)-1-methoxyethyl]-3,4-dihydropyridin-5-yl]-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]amino]-1-cyclopentyl-2-oxoethyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate?

The InChIKey is DIYKQCZCJZGZND-MJOIOGFBSA-N. The full InChI is InChI=1S/C64H90FN9O8/c1-9-73-54-17-16-45-31-49(54)51(57(73)50-32-47(35-66-55(50)41(2)79-8)70-24-23-69-25-26-80-37-48(69)36-70)33-63(6,7)40-81-60(77)52-15-12-20-74(68-52)59(76)53(30-42-27-43(34-65)29-46(45)28-42)67-58(75)56(44-13-10-11-14-44)71-21-18-64(38-71)19-22-72(39-64)61(78)82-62(3,4)5/h16-17,27-29,31,35,41,44,47-48,52-53,56,68H,9-15,18-26,30,32-34,36-40H2,1-8H3,(H,67,75)/t41-,47?,48-,52-,53-,56-,64-/m0/s1.

What are the key properties of tert-butyl (5S)-7-[(1S)-2-[[(8S,14S)-21-[3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-6-[(1S)-1-methoxyethyl]-3,4-dihydropyridin-5-yl]-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]amino]-1-cyclopentyl-2-oxoethyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate?

tert-butyl (5S)-7-[(1S)-2-[[(8S,14S)-21-[3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-6-[(1S)-1-methoxyethyl]-3,4-dihydropyridin-5-yl]-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]amino]-1-cyclopentyl-2-oxoethyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate has a molecular weight of 1132.48 g/mol, XLogP of 7.94, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (5S)-7-[(1S)-2-[[(8S,14S)-21-[3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-6-[(1S)-1-methoxyethyl]-3,4-dihydropyridin-5-yl]-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]amino]-1-cyclopentyl-2-oxoethyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate is sourced from PubChem (CID 167212839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).