(2S)-N-[(3S,22R)-14-ethyl-15-[2-(2-methoxybut-3-en-2-yl)-3-pyridinyl]-18,18-dimethyl-2,21-dioxospiro[20-oxa-1,14,25-triazahexacyclo[20.3.3.210,13.15,9.012,16.023,25]hentriaconta-5(31),6,8,10,12,15,29-heptaene-24,1'-cyclopropane]-3-yl]-3-methyl-2-[(5R)-7-[3-[(3R)-4-(oxetan-3-yl)morpholin-3-yl]prop-2-ynoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]butanamide

C65H80N8O9 — CID 167202225

About (2S)-N-[(3S,22R)-14-ethyl-15-[2-(2-methoxybut-3-en-2-yl)-3-pyridinyl]-18,18-dimethyl-2,21-dioxospiro[20-oxa-1,14,25-triazahexacyclo[20.3.3.210,13.15,9.012,16.023,25]hentriaconta-5(31),6,8,10,12,15,29-heptaene-24,1'-cyclopropane]-3-yl]-3-methyl-2-[(5R)-7-[3-[(3R)-4-(oxetan-3-yl)morpholin-3-yl]prop-2-ynoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]butanamide

(2S)-N-[(3S,22R)-14-ethyl-15-[2-(2-methoxybut-3-en-2-yl)-3-pyridinyl]-18,18-dimethyl-2,21-dioxospiro[20-oxa-1,14,25-triazahexacyclo[20.3.3.210,13.15,9.012,16.023,25]hentriaconta-5(31),6,8,10,12,15,29-heptaene-24,1'-cyclopropane]-3-yl]-3-methyl-2-[(5R)-7-[3-[(3R)-4-(oxetan-3-yl)morpholin-3-yl]prop-2-ynoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]butanamide (PubChem CID 167202225) has the molecular formula C65H80N8O9 and a molecular weight of 1117.40 g/mol. Its IUPAC name is (2S)-N-[(3S,22R)-14-ethyl-15-[2-(2-methoxybut-3-en-2-yl)-3-pyridinyl]-18,18-dimethyl-2,21-dioxospiro[20-oxa-1,14,25-triazahexacyclo[20.3.3.210,13.15,9.012,16.023,25]hentriaconta-5(31),6,8,10,12,15,29-heptaene-24,1'-cyclopropane]-3-yl]-3-methyl-2-[(5R)-7-[3-[(3R)-4-(oxetan-3-yl)morpholin-3-yl]prop-2-ynoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(3S,22R)-14-ethyl-15-[2-(2-methoxybut-3-en-2-yl)-3-pyridinyl]-18,18-dimethyl-2,21-dioxospiro[20-oxa-1,14,25-triazahexacyclo[20.3.3.210,13.15,9.012,16.023,25]hentriaconta-5(31),6,8,10,12,15,29-heptaene-24,1'-cyclopropane]-3-yl]-3-methyl-2-[(5R)-7-[3-[(3R)-4-(oxetan-3-yl)morpholin-3-yl]prop-2-ynoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]butanamide
• PubChem CID: 167202225
• Molecular Formula: C65H80N8O9
• Molecular Weight: 1117.40 g/mol
• Exact Mass: 1116.60
• IUPAC Name: (2S)-N-[(3S,22R)-14-ethyl-15-[2-(2-methoxybut-3-en-2-yl)-3-pyridinyl]-18,18-dimethyl-2,21-dioxospiro[20-oxa-1,14,25-triazahexacyclo[20.3.3.210,13.15,9.012,16.023,25]hentriaconta-5(31),6,8,10,12,15,29-heptaene-24,1'-cyclopropane]-3-yl]-3-methyl-2-[(5R)-7-[3-[(3R)-4-(oxetan-3-yl)morpholin-3-yl]prop-2-ynoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]butanamide
• SMILES: C=CC(C)(OC)c1ncccc1-c1c2c3cc(ccc3n1CC)-c1cccc(c1)C[C@H](NC(=O)[C@H](C(C)C)N1CC[C@@]3(CCN(C(=O)C#C[C@@H]4COCCN4C4COC4)C3)C1=O)C(=O)N1CCC[C@@H](C(=O)OCC(C)(C)C2)C2N1C21CC1
• InChI: InChI=1S/C65H80N8O9/c1-9-63(7,79-8)56-47(16-12-26-66-56)55-50-35-62(5,6)40-82-60(77)48-17-13-27-72(73-57(48)65(73)22-23-65)59(76)51(33-42-14-11-15-43(32-42)44-18-20-52(49(50)34-44)69(55)10-2)67-58(75)54(41(3)4)71-29-25-64(61(71)78)24-28-68(39-64)53(74)21-19-45-36-80-31-30-70(45)46-37-81-38-46/h9,11-12,14-16,18,20,26,32,34,41,45-46,48,51,54,57H,1,10,13,17,22-25,27-31,33,35-40H2,2-8H3,(H,67,75)/t45-,48-,51+,54+,57?,63?,64-,73?/m1/s1
• InChIKey: XIAGIAQYLPOZNW-XVYJKXEKSA-N
• XLogP: 6.54
• TPSA: 168.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1117.40
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S,22R)-14-ethyl-15-[2-(2-methoxybut-3-en-2-yl)-3-pyridinyl]-18,18-dimethyl-2,21-dioxospiro[20-oxa-1,14,25-triazahexacyclo[20.3.3.210,13.15,9.012,16.023,25]hentriaconta-5(31),6,8,10,12,15,29-heptaene-24,1'-cyclopropane]-3-yl]-3-methyl-2-[(5R)-7-[3-[(3R)-4-(oxetan-3-yl)morpholin-3-yl]prop-2-ynoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]butanamide?

The IUPAC name of (2S)-N-[(3S,22R)-14-ethyl-15-[2-(2-methoxybut-3-en-2-yl)-3-pyridinyl]-18,18-dimethyl-2,21-dioxospiro[20-oxa-1,14,25-triazahexacyclo[20.3.3.210,13.15,9.012,16.023,25]hentriaconta-5(31),6,8,10,12,15,29-heptaene-24,1'-cyclopropane]-3-yl]-3-methyl-2-[(5R)-7-[3-[(3R)-4-(oxetan-3-yl)morpholin-3-yl]prop-2-ynoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]butanamide (CID 167202225) is (2S)-N-[(3S,22R)-14-ethyl-15-[2-(2-methoxybut-3-en-2-yl)-3-pyridinyl]-18,18-dimethyl-2,21-dioxospiro[20-oxa-1,14,25-triazahexacyclo[20.3.3.210,13.15,9.012,16.023,25]hentriaconta-5(31),6,8,10,12,15,29-heptaene-24,1'-cyclopropane]-3-yl]-3-methyl-2-[(5R)-7-[3-[(3R)-4-(oxetan-3-yl)morpholin-3-yl]prop-2-ynoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]butanamide.

What is the SMILES notation for (2S)-N-[(3S,22R)-14-ethyl-15-[2-(2-methoxybut-3-en-2-yl)-3-pyridinyl]-18,18-dimethyl-2,21-dioxospiro[20-oxa-1,14,25-triazahexacyclo[20.3.3.210,13.15,9.012,16.023,25]hentriaconta-5(31),6,8,10,12,15,29-heptaene-24,1'-cyclopropane]-3-yl]-3-methyl-2-[(5R)-7-[3-[(3R)-4-(oxetan-3-yl)morpholin-3-yl]prop-2-ynoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]butanamide?

The canonical SMILES for (2S)-N-[(3S,22R)-14-ethyl-15-[2-(2-methoxybut-3-en-2-yl)-3-pyridinyl]-18,18-dimethyl-2,21-dioxospiro[20-oxa-1,14,25-triazahexacyclo[20.3.3.210,13.15,9.012,16.023,25]hentriaconta-5(31),6,8,10,12,15,29-heptaene-24,1'-cyclopropane]-3-yl]-3-methyl-2-[(5R)-7-[3-[(3R)-4-(oxetan-3-yl)morpholin-3-yl]prop-2-ynoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]butanamide is C=CC(C)(OC)c1ncccc1-c1c2c3cc(ccc3n1CC)-c1cccc(c1)C[C@H](NC(=O)[C@H](C(C)C)N1CC[C@@]3(CCN(C(=O)C#C[C@@H]4COCCN4C4COC4)C3)C1=O)C(=O)N1CCC[C@@H](C(=O)OCC(C)(C)C2)C2N1C21CC1.

What is the InChIKey of (2S)-N-[(3S,22R)-14-ethyl-15-[2-(2-methoxybut-3-en-2-yl)-3-pyridinyl]-18,18-dimethyl-2,21-dioxospiro[20-oxa-1,14,25-triazahexacyclo[20.3.3.210,13.15,9.012,16.023,25]hentriaconta-5(31),6,8,10,12,15,29-heptaene-24,1'-cyclopropane]-3-yl]-3-methyl-2-[(5R)-7-[3-[(3R)-4-(oxetan-3-yl)morpholin-3-yl]prop-2-ynoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]butanamide?

The InChIKey is XIAGIAQYLPOZNW-XVYJKXEKSA-N. The full InChI is InChI=1S/C65H80N8O9/c1-9-63(7,79-8)56-47(16-12-26-66-56)55-50-35-62(5,6)40-82-60(77)48-17-13-27-72(73-57(48)65(73)22-23-65)59(76)51(33-42-14-11-15-43(32-42)44-18-20-52(49(50)34-44)69(55)10-2)67-58(75)54(41(3)4)71-29-25-64(61(71)78)24-28-68(39-64)53(74)21-19-45-36-80-31-30-70(45)46-37-81-38-46/h9,11-12,14-16,18,20,26,32,34,41,45-46,48,51,54,57H,1,10,13,17,22-25,27-31,33,35-40H2,2-8H3,(H,67,75)/t45-,48-,51+,54+,57?,63?,64-,73?/m1/s1.

What are the key properties of (2S)-N-[(3S,22R)-14-ethyl-15-[2-(2-methoxybut-3-en-2-yl)-3-pyridinyl]-18,18-dimethyl-2,21-dioxospiro[20-oxa-1,14,25-triazahexacyclo[20.3.3.210,13.15,9.012,16.023,25]hentriaconta-5(31),6,8,10,12,15,29-heptaene-24,1'-cyclopropane]-3-yl]-3-methyl-2-[(5R)-7-[3-[(3R)-4-(oxetan-3-yl)morpholin-3-yl]prop-2-ynoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]butanamide?

(2S)-N-[(3S,22R)-14-ethyl-15-[2-(2-methoxybut-3-en-2-yl)-3-pyridinyl]-18,18-dimethyl-2,21-dioxospiro[20-oxa-1,14,25-triazahexacyclo[20.3.3.210,13.15,9.012,16.023,25]hentriaconta-5(31),6,8,10,12,15,29-heptaene-24,1'-cyclopropane]-3-yl]-3-methyl-2-[(5R)-7-[3-[(3R)-4-(oxetan-3-yl)morpholin-3-yl]prop-2-ynoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]butanamide has a molecular weight of 1117.40 g/mol, XLogP of 6.54, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3S,22R)-14-ethyl-15-[2-(2-methoxybut-3-en-2-yl)-3-pyridinyl]-18,18-dimethyl-2,21-dioxospiro[20-oxa-1,14,25-triazahexacyclo[20.3.3.210,13.15,9.012,16.023,25]hentriaconta-5(31),6,8,10,12,15,29-heptaene-24,1'-cyclopropane]-3-yl]-3-methyl-2-[(5R)-7-[3-[(3R)-4-(oxetan-3-yl)morpholin-3-yl]prop-2-ynoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]butanamide is sourced from PubChem (CID 167202225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).