(2S)-N-[(8S,14S)-22-ethyl-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),2,4,6(29),20,23(27),24-heptaen-8-yl]-3-methyl-2-[(5S)-7-[3-[(3R)-4-methylmorpholin-3-yl]prop-2-ynoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]butanamide

C57H72N8O8 — CID 167335445

About (2S)-N-[(8S,14S)-22-ethyl-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),2,4,6(29),20,23(27),24-heptaen-8-yl]-3-methyl-2-[(5S)-7-[3-[(3R)-4-methylmorpholin-3-yl]prop-2-ynoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]butanamide

(2S)-N-[(8S,14S)-22-ethyl-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),2,4,6(29),20,23(27),24-heptaen-8-yl]-3-methyl-2-[(5S)-7-[3-[(3R)-4-methylmorpholin-3-yl]prop-2-ynoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]butanamide (PubChem CID 167335445) has the molecular formula C57H72N8O8 and a molecular weight of 997.25 g/mol. Its IUPAC name is (2S)-N-[(8S,14S)-22-ethyl-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),2,4,6(29),20,23(27),24-heptaen-8-yl]-3-methyl-2-[(5S)-7-[3-[(3R)-4-methylmorpholin-3-yl]prop-2-ynoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(8S,14S)-22-ethyl-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),2,4,6(29),20,23(27),24-heptaen-8-yl]-3-methyl-2-[(5S)-7-[3-[(3R)-4-methylmorpholin-3-yl]prop-2-ynoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]butanamide
• PubChem CID: 167335445
• Molecular Formula: C57H72N8O8
• Molecular Weight: 997.25 g/mol
• Exact Mass: 996.55
• IUPAC Name: (2S)-N-[(8S,14S)-22-ethyl-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),2,4,6(29),20,23(27),24-heptaen-8-yl]-3-methyl-2-[(5S)-7-[3-[(3R)-4-methylmorpholin-3-yl]prop-2-ynoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]butanamide
• SMILES: CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1cccc(c1)C[C@H](NC(=O)[C@H](C(C)C)N1CC[C@]3(CCN(C(=O)C#C[C@@H]4COCCN4C)C3)C1=O)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C57H72N8O8/c1-9-63-47-19-17-40-31-43(47)44(51(63)42-15-11-23-58-49(42)37(4)71-8)32-56(5,6)35-73-54(69)45-16-12-24-65(60-45)53(68)46(30-38-13-10-14-39(40)29-38)59-52(67)50(36(2)3)64-26-22-57(55(64)70)21-25-62(34-57)48(66)20-18-41-33-72-28-27-61(41)7/h10-11,13-15,17,19,23,29,31,36-37,41,45-46,50,60H,9,12,16,21-22,24-28,30,32-35H2,1-8H3,(H,59,67)/t37-,41+,45-,46-,50-,57-/m0/s1
• InChIKey: MWHJAHJNBCRHKM-MSODYGKNSA-N
• XLogP: 5.56
• TPSA: 167.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	997.25
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(8S,14S)-22-ethyl-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),2,4,6(29),20,23(27),24-heptaen-8-yl]-3-methyl-2-[(5S)-7-[3-[(3R)-4-methylmorpholin-3-yl]prop-2-ynoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]butanamide?

The IUPAC name of (2S)-N-[(8S,14S)-22-ethyl-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),2,4,6(29),20,23(27),24-heptaen-8-yl]-3-methyl-2-[(5S)-7-[3-[(3R)-4-methylmorpholin-3-yl]prop-2-ynoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]butanamide (CID 167335445) is (2S)-N-[(8S,14S)-22-ethyl-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),2,4,6(29),20,23(27),24-heptaen-8-yl]-3-methyl-2-[(5S)-7-[3-[(3R)-4-methylmorpholin-3-yl]prop-2-ynoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]butanamide.

What is the SMILES notation for (2S)-N-[(8S,14S)-22-ethyl-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),2,4,6(29),20,23(27),24-heptaen-8-yl]-3-methyl-2-[(5S)-7-[3-[(3R)-4-methylmorpholin-3-yl]prop-2-ynoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]butanamide?

The canonical SMILES for (2S)-N-[(8S,14S)-22-ethyl-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),2,4,6(29),20,23(27),24-heptaen-8-yl]-3-methyl-2-[(5S)-7-[3-[(3R)-4-methylmorpholin-3-yl]prop-2-ynoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]butanamide is CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1cccc(c1)C[C@H](NC(=O)[C@H](C(C)C)N1CC[C@]3(CCN(C(=O)C#C[C@@H]4COCCN4C)C3)C1=O)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of (2S)-N-[(8S,14S)-22-ethyl-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),2,4,6(29),20,23(27),24-heptaen-8-yl]-3-methyl-2-[(5S)-7-[3-[(3R)-4-methylmorpholin-3-yl]prop-2-ynoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]butanamide?

The InChIKey is MWHJAHJNBCRHKM-MSODYGKNSA-N. The full InChI is InChI=1S/C57H72N8O8/c1-9-63-47-19-17-40-31-43(47)44(51(63)42-15-11-23-58-49(42)37(4)71-8)32-56(5,6)35-73-54(69)45-16-12-24-65(60-45)53(68)46(30-38-13-10-14-39(40)29-38)59-52(67)50(36(2)3)64-26-22-57(55(64)70)21-25-62(34-57)48(66)20-18-41-33-72-28-27-61(41)7/h10-11,13-15,17,19,23,29,31,36-37,41,45-46,50,60H,9,12,16,21-22,24-28,30,32-35H2,1-8H3,(H,59,67)/t37-,41+,45-,46-,50-,57-/m0/s1.

What are the key properties of (2S)-N-[(8S,14S)-22-ethyl-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),2,4,6(29),20,23(27),24-heptaen-8-yl]-3-methyl-2-[(5S)-7-[3-[(3R)-4-methylmorpholin-3-yl]prop-2-ynoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]butanamide?

(2S)-N-[(8S,14S)-22-ethyl-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),2,4,6(29),20,23(27),24-heptaen-8-yl]-3-methyl-2-[(5S)-7-[3-[(3R)-4-methylmorpholin-3-yl]prop-2-ynoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]butanamide has a molecular weight of 997.25 g/mol, XLogP of 5.56, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(8S,14S)-22-ethyl-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),2,4,6(29),20,23(27),24-heptaen-8-yl]-3-methyl-2-[(5S)-7-[3-[(3R)-4-methylmorpholin-3-yl]prop-2-ynoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]butanamide is sourced from PubChem (CID 167335445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).