2-[(5S)-7-[(2S)-aziridine-2-carbonyl]-1-oxo-2,7-diazaspiro[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

C52H66N8O8 — CID 170058273

About 2-[(5S)-7-[(2S)-aziridine-2-carbonyl]-1-oxo-2,7-diazaspiro[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

2-[(5S)-7-[(2S)-aziridine-2-carbonyl]-1-oxo-2,7-diazaspiro[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 170058273) has the molecular formula C52H66N8O8 and a molecular weight of 931.15 g/mol. Its IUPAC name is 2-[(5S)-7-[(2S)-aziridine-2-carbonyl]-1-oxo-2,7-diazaspiro[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: 2-[(5S)-7-[(2S)-aziridine-2-carbonyl]-1-oxo-2,7-diazaspiro[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: 170058273
• Molecular Formula: C52H66N8O8
• Molecular Weight: 931.15 g/mol
• Exact Mass: 930.50
• IUPAC Name: 2-[(5S)-7-[(2S)-aziridine-2-carbonyl]-1-oxo-2,7-diazaspiro[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(C(C)C)N1CC[C@]3(CCN(C(=O)[C@@H]4CN4)C3)C1=O)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C52H66N8O8/c1-8-58-42-14-13-33-25-37(42)38(45(58)36-11-9-17-53-43(36)31(4)67-7)26-51(5,6)29-68-49(65)39-12-10-18-60(56-39)48(64)40(23-32-21-34(33)24-35(61)22-32)55-46(62)44(30(2)3)59-20-16-52(50(59)66)15-19-57(28-52)47(63)41-27-54-41/h9,11,13-14,17,21-22,24-25,30-31,39-41,44,54,56,61H,8,10,12,15-16,18-20,23,26-29H2,1-7H3,(H,55,62)/t31-,39-,40-,41-,44?,52-/m0/s1
• InChIKey: GEPQQXXAINLNAB-OIXKZINKSA-N
• XLogP: 4.90
• TPSA: 197.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	931.15
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-7-[(2S)-aziridine-2-carbonyl]-1-oxo-2,7-diazaspiro[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 2-[(5S)-7-[(2S)-aziridine-2-carbonyl]-1-oxo-2,7-diazaspiro[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 170058273) is 2-[(5S)-7-[(2S)-aziridine-2-carbonyl]-1-oxo-2,7-diazaspiro[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 2-[(5S)-7-[(2S)-aziridine-2-carbonyl]-1-oxo-2,7-diazaspiro[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 2-[(5S)-7-[(2S)-aziridine-2-carbonyl]-1-oxo-2,7-diazaspiro[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(C(C)C)N1CC[C@]3(CCN(C(=O)[C@@H]4CN4)C3)C1=O)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of 2-[(5S)-7-[(2S)-aziridine-2-carbonyl]-1-oxo-2,7-diazaspiro[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 GEPQQXXAINLNAB-OIXKZINKSA-N. The full InChI is InChI=1S/C52H66N8O8/c1-8-58-42-14-13-33-25-37(42)38(45(58)36-11-9-17-53-43(36)31(4)67-7)26-51(5,6)29-68-49(65)39-12-10-18-60(56-39)48(64)40(23-32-21-34(33)24-35(61)22-32)55-46(62)44(30(2)3)59-20-16-52(50(59)66)15-19-57(28-52)47(63)41-27-54-41/h9,11,13-14,17,21-22,24-25,30-31,39-41,44,54,56,61H,8,10,12,15-16,18-20,23,26-29H2,1-7H3,(H,55,62)/t31-,39-,40-,41-,44?,52-/m0/s1.

What are the key properties of 2-[(5S)-7-[(2S)-aziridine-2-carbonyl]-1-oxo-2,7-diazaspiro[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?

2-[(5S)-7-[(2S)-aziridine-2-carbonyl]-1-oxo-2,7-diazaspiro[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 931.15 g/mol, XLogP of 4.90, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5S)-7-[(2S)-aziridine-2-carbonyl]-1-oxo-2,7-diazaspiro[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 170058273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).