(2S)-2-[(5S)-8-[(2S)-aziridin-2-yl]sulfonyl-1-oxo-2-azaspiro[4.4]nonan-2-yl]-N-[(8S,14S)-22-ethyl-4-hydroxy-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-methylbutanamide

C52H67N7O9S — CID 170059776

About (2S)-2-[(5S)-8-[(2S)-aziridin-2-yl]sulfonyl-1-oxo-2-azaspiro[4.4]nonan-2-yl]-N-[(8S,14S)-22-ethyl-4-hydroxy-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-methylbutanamide

(2S)-2-[(5S)-8-[(2S)-aziridin-2-yl]sulfonyl-1-oxo-2-azaspiro[4.4]nonan-2-yl]-N-[(8S,14S)-22-ethyl-4-hydroxy-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-methylbutanamide (PubChem CID 170059776) has the molecular formula C52H67N7O9S and a molecular weight of 966.21 g/mol. Its IUPAC name is (2S)-2-[(5S)-8-[(2S)-aziridin-2-yl]sulfonyl-1-oxo-2-azaspiro[4.4]nonan-2-yl]-N-[(8S,14S)-22-ethyl-4-hydroxy-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-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[(5S)-8-[(2S)-aziridin-2-yl]sulfonyl-1-oxo-2-azaspiro[4.4]nonan-2-yl]-N-[(8S,14S)-22-ethyl-4-hydroxy-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-methylbutanamide
• PubChem CID: 170059776
• Molecular Formula: C52H67N7O9S
• Molecular Weight: 966.21 g/mol
• Exact Mass: 965.47
• IUPAC Name: (2S)-2-[(5S)-8-[(2S)-aziridin-2-yl]sulfonyl-1-oxo-2-azaspiro[4.4]nonan-2-yl]-N-[(8S,14S)-22-ethyl-4-hydroxy-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-methylbutanamide
• SMILES: CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](NC(=O)[C@H](C(C)C)N1CC[C@]3(CCC(S(=O)(=O)[C@H]4CN4)C3)C1=O)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C52H67N7O9S/c1-8-57-42-14-13-33-25-38(42)39(46(57)37-11-9-18-53-44(37)31(4)67-7)27-51(5,6)29-68-49(63)40-12-10-19-59(56-40)48(62)41(23-32-21-34(33)24-35(60)22-32)55-47(61)45(30(2)3)58-20-17-52(50(58)64)16-15-36(26-52)69(65,66)43-28-54-43/h9,11,13-14,18,21-22,24-25,30-31,36,40-41,43,45,54,56,60H,8,10,12,15-17,19-20,23,26-29H2,1-7H3,(H,55,61)/t31-,36?,40-,41-,43-,45-,52-/m0/s1
• InChIKey: ZQXHTKHJUYSVRG-CVGJBVDWSA-N
• XLogP: 5.59
• TPSA: 211.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	966.21
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5S)-8-[(2S)-aziridin-2-yl]sulfonyl-1-oxo-2-azaspiro[4.4]nonan-2-yl]-N-[(8S,14S)-22-ethyl-4-hydroxy-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-methylbutanamide?

The IUPAC name of (2S)-2-[(5S)-8-[(2S)-aziridin-2-yl]sulfonyl-1-oxo-2-azaspiro[4.4]nonan-2-yl]-N-[(8S,14S)-22-ethyl-4-hydroxy-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-methylbutanamide (CID 170059776) is (2S)-2-[(5S)-8-[(2S)-aziridin-2-yl]sulfonyl-1-oxo-2-azaspiro[4.4]nonan-2-yl]-N-[(8S,14S)-22-ethyl-4-hydroxy-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-methylbutanamide.

What is the SMILES notation for (2S)-2-[(5S)-8-[(2S)-aziridin-2-yl]sulfonyl-1-oxo-2-azaspiro[4.4]nonan-2-yl]-N-[(8S,14S)-22-ethyl-4-hydroxy-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-methylbutanamide?

The canonical SMILES for (2S)-2-[(5S)-8-[(2S)-aziridin-2-yl]sulfonyl-1-oxo-2-azaspiro[4.4]nonan-2-yl]-N-[(8S,14S)-22-ethyl-4-hydroxy-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-methylbutanamide is CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](NC(=O)[C@H](C(C)C)N1CC[C@]3(CCC(S(=O)(=O)[C@H]4CN4)C3)C1=O)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of (2S)-2-[(5S)-8-[(2S)-aziridin-2-yl]sulfonyl-1-oxo-2-azaspiro[4.4]nonan-2-yl]-N-[(8S,14S)-22-ethyl-4-hydroxy-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-methylbutanamide?

The InChIKey is ZQXHTKHJUYSVRG-CVGJBVDWSA-N. The full InChI is InChI=1S/C52H67N7O9S/c1-8-57-42-14-13-33-25-38(42)39(46(57)37-11-9-18-53-44(37)31(4)67-7)27-51(5,6)29-68-49(63)40-12-10-19-59(56-40)48(62)41(23-32-21-34(33)24-35(60)22-32)55-47(61)45(30(2)3)58-20-17-52(50(58)64)16-15-36(26-52)69(65,66)43-28-54-43/h9,11,13-14,18,21-22,24-25,30-31,36,40-41,43,45,54,56,60H,8,10,12,15-17,19-20,23,26-29H2,1-7H3,(H,55,61)/t31-,36?,40-,41-,43-,45-,52-/m0/s1.

What are the key properties of (2S)-2-[(5S)-8-[(2S)-aziridin-2-yl]sulfonyl-1-oxo-2-azaspiro[4.4]nonan-2-yl]-N-[(8S,14S)-22-ethyl-4-hydroxy-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-methylbutanamide?

(2S)-2-[(5S)-8-[(2S)-aziridin-2-yl]sulfonyl-1-oxo-2-azaspiro[4.4]nonan-2-yl]-N-[(8S,14S)-22-ethyl-4-hydroxy-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-methylbutanamide has a molecular weight of 966.21 g/mol, XLogP of 5.59, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(5S)-8-[(2S)-aziridin-2-yl]sulfonyl-1-oxo-2-azaspiro[4.4]nonan-2-yl]-N-[(8S,14S)-22-ethyl-4-hydroxy-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-methylbutanamide is sourced from PubChem (CID 170059776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).