tert-butyl (5S)-7-[(2S)-1-[[(8S,14S)-22-[2-[(8S,14S)-8-[[(2S)-2-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]-3-methylbutanoyl]amino]-22-ethyl-4-(fluoromethyl)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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-12-yl]ethyl]-4-(fluoromethyl)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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]-3-methyl-1-oxobutan-2-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate

C105H138F2N14O12 — CID 167212545

About tert-butyl (5S)-7-[(2S)-1-[[(8S,14S)-22-[2-[(8S,14S)-8-[[(2S)-2-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]-3-methylbutanoyl]amino]-22-ethyl-4-(fluoromethyl)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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-12-yl]ethyl]-4-(fluoromethyl)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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]-3-methyl-1-oxobutan-2-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate

tert-butyl (5S)-7-[(2S)-1-[[(8S,14S)-22-[2-[(8S,14S)-8-[[(2S)-2-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]-3-methylbutanoyl]amino]-22-ethyl-4-(fluoromethyl)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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-12-yl]ethyl]-4-(fluoromethyl)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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]-3-methyl-1-oxobutan-2-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate (PubChem CID 167212545) has the molecular formula C105H138F2N14O12 and a molecular weight of 1826.34 g/mol. Its IUPAC name is tert-butyl (5S)-7-[(2S)-1-[[(8S,14S)-22-[2-[(8S,14S)-8-[[(2S)-2-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]-3-methylbutanoyl]amino]-22-ethyl-4-(fluoromethyl)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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-12-yl]ethyl]-4-(fluoromethyl)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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]-3-methyl-1-oxobutan-2-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (5S)-7-[(2S)-1-[[(8S,14S)-22-[2-[(8S,14S)-8-[[(2S)-2-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]-3-methylbutanoyl]amino]-22-ethyl-4-(fluoromethyl)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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-12-yl]ethyl]-4-(fluoromethyl)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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]-3-methyl-1-oxobutan-2-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate
• PubChem CID: 167212545
• Molecular Formula: C105H138F2N14O12
• Molecular Weight: 1826.34 g/mol
• Exact Mass: 1825.06
• IUPAC Name: tert-butyl (5S)-7-[(2S)-1-[[(8S,14S)-22-[2-[(8S,14S)-8-[[(2S)-2-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]-3-methylbutanoyl]amino]-22-ethyl-4-(fluoromethyl)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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-12-yl]ethyl]-4-(fluoromethyl)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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]-3-methyl-1-oxobutan-2-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate
• SMILES: CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1cc(CF)cc(c1)C[C@H](NC(=O)[C@H](C(C)C)N1CC[C@]3(CCNC3)C1)C(=O)N1CC(CCn3c(-c4cccnc4[C@H](C)OC)c4c5cc(ccc53)-c3cc(CF)cc(c3)C[C@H](NC(=O)[C@H](C(C)C)N3CC[C@]5(CCN(C(=O)OC(C)(C)C)C5)C3)C(=O)N3CCC[C@H](N3)C(=O)OCC(C)(C)C4)C[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C105H138F2N14O12/c1-17-118-86-26-24-72-50-78(86)80(92(118)76-21-18-33-109-88(76)65(6)129-15)52-102(11,12)62-132-99(127)85-47-67(56-121(114-85)97(125)84(49-69-42-71(55-107)45-74(72)44-69)112-94(122)90(63(2)3)115-38-30-104(58-115)29-35-108-57-104)28-37-119-87-27-25-73-51-79(87)81(93(119)77-22-19-34-110-89(77)66(7)130-16)53-103(13,14)61-131-98(126)82-23-20-36-120(113-82)96(124)83(48-68-41-70(54-106)46-75(73)43-68)111-95(123)91(64(4)5)116-39-31-105(59-116)32-40-117(60-105)100(128)133-101(8,9)10/h18-19,21-22,24-27,33-34,41-46,50-51,63-67,82-85,90-91,108,113-114H,17,20,23,28-32,35-40,47-49,52-62H2,1-16H3,(H,111,123)(H,112,122)/t65-,66-,67?,82-,83-,84-,85-,90-,91-,104-,105-/m0/s1
• InChIKey: SJZKLRXYQZSSOM-UAZLWFKRSA-N
• XLogP: 15.11
• TPSA: 277.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 20
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1826.34
LogP ≤ 5	15.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-7-[(2S)-1-[[(8S,14S)-22-[2-[(8S,14S)-8-[[(2S)-2-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]-3-methylbutanoyl]amino]-22-ethyl-4-(fluoromethyl)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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-12-yl]ethyl]-4-(fluoromethyl)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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]-3-methyl-1-oxobutan-2-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate?

The IUPAC name of tert-butyl (5S)-7-[(2S)-1-[[(8S,14S)-22-[2-[(8S,14S)-8-[[(2S)-2-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]-3-methylbutanoyl]amino]-22-ethyl-4-(fluoromethyl)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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-12-yl]ethyl]-4-(fluoromethyl)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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]-3-methyl-1-oxobutan-2-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate (CID 167212545) is tert-butyl (5S)-7-[(2S)-1-[[(8S,14S)-22-[2-[(8S,14S)-8-[[(2S)-2-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]-3-methylbutanoyl]amino]-22-ethyl-4-(fluoromethyl)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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-12-yl]ethyl]-4-(fluoromethyl)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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]-3-methyl-1-oxobutan-2-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate.

What is the SMILES notation for tert-butyl (5S)-7-[(2S)-1-[[(8S,14S)-22-[2-[(8S,14S)-8-[[(2S)-2-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]-3-methylbutanoyl]amino]-22-ethyl-4-(fluoromethyl)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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-12-yl]ethyl]-4-(fluoromethyl)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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]-3-methyl-1-oxobutan-2-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate?

The canonical SMILES for tert-butyl (5S)-7-[(2S)-1-[[(8S,14S)-22-[2-[(8S,14S)-8-[[(2S)-2-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]-3-methylbutanoyl]amino]-22-ethyl-4-(fluoromethyl)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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-12-yl]ethyl]-4-(fluoromethyl)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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]-3-methyl-1-oxobutan-2-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate is CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1cc(CF)cc(c1)C[C@H](NC(=O)[C@H](C(C)C)N1CC[C@]3(CCNC3)C1)C(=O)N1CC(CCn3c(-c4cccnc4[C@H](C)OC)c4c5cc(ccc53)-c3cc(CF)cc(c3)C[C@H](NC(=O)[C@H](C(C)C)N3CC[C@]5(CCN(C(=O)OC(C)(C)C)C5)C3)C(=O)N3CCC[C@H](N3)C(=O)OCC(C)(C)C4)C[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of tert-butyl (5S)-7-[(2S)-1-[[(8S,14S)-22-[2-[(8S,14S)-8-[[(2S)-2-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]-3-methylbutanoyl]amino]-22-ethyl-4-(fluoromethyl)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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-12-yl]ethyl]-4-(fluoromethyl)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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]-3-methyl-1-oxobutan-2-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate?

The InChIKey is SJZKLRXYQZSSOM-UAZLWFKRSA-N. The full InChI is InChI=1S/C105H138F2N14O12/c1-17-118-86-26-24-72-50-78(86)80(92(118)76-21-18-33-109-88(76)65(6)129-15)52-102(11,12)62-132-99(127)85-47-67(56-121(114-85)97(125)84(49-69-42-71(55-107)45-74(72)44-69)112-94(122)90(63(2)3)115-38-30-104(58-115)29-35-108-57-104)28-37-119-87-27-25-73-51-79(87)81(93(119)77-22-19-34-110-89(77)66(7)130-16)53-103(13,14)61-131-98(126)82-23-20-36-120(113-82)96(124)83(48-68-41-70(54-106)46-75(73)43-68)111-95(123)91(64(4)5)116-39-31-105(59-116)32-40-117(60-105)100(128)133-101(8,9)10/h18-19,21-22,24-27,33-34,41-46,50-51,63-67,82-85,90-91,108,113-114H,17,20,23,28-32,35-40,47-49,52-62H2,1-16H3,(H,111,123)(H,112,122)/t65-,66-,67?,82-,83-,84-,85-,90-,91-,104-,105-/m0/s1.

What are the key properties of tert-butyl (5S)-7-[(2S)-1-[[(8S,14S)-22-[2-[(8S,14S)-8-[[(2S)-2-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]-3-methylbutanoyl]amino]-22-ethyl-4-(fluoromethyl)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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-12-yl]ethyl]-4-(fluoromethyl)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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]-3-methyl-1-oxobutan-2-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate?

tert-butyl (5S)-7-[(2S)-1-[[(8S,14S)-22-[2-[(8S,14S)-8-[[(2S)-2-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]-3-methylbutanoyl]amino]-22-ethyl-4-(fluoromethyl)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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-12-yl]ethyl]-4-(fluoromethyl)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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]-3-methyl-1-oxobutan-2-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate has a molecular weight of 1826.34 g/mol, XLogP of 15.11, 20 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (5S)-7-[(2S)-1-[[(8S,14S)-22-[2-[(8S,14S)-8-[[(2S)-2-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]-3-methylbutanoyl]amino]-22-ethyl-4-(fluoromethyl)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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-12-yl]ethyl]-4-(fluoromethyl)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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]-3-methyl-1-oxobutan-2-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate is sourced from PubChem (CID 167212545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).