(2S)-2-[2-[(2R)-aziridin-2-yl]sulfonyl-5-oxo-6-azaspiro[3.4]octan-6-yl]-N-[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-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

C51H65N7O8S — CID 170046937

About (2S)-2-[2-[(2R)-aziridin-2-yl]sulfonyl-5-oxo-6-azaspiro[3.4]octan-6-yl]-N-[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-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-[2-[(2R)-aziridin-2-yl]sulfonyl-5-oxo-6-azaspiro[3.4]octan-6-yl]-N-[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-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 170046937) has the molecular formula C51H65N7O8S and a molecular weight of 936.19 g/mol. Its IUPAC name is (2S)-2-[2-[(2R)-aziridin-2-yl]sulfonyl-5-oxo-6-azaspiro[3.4]octan-6-yl]-N-[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-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-[2-[(2R)-aziridin-2-yl]sulfonyl-5-oxo-6-azaspiro[3.4]octan-6-yl]-N-[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-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: 170046937
• Molecular Formula: C51H65N7O8S
• Molecular Weight: 936.19 g/mol
• Exact Mass: 935.46
• IUPAC Name: (2S)-2-[2-[(2R)-aziridin-2-yl]sulfonyl-5-oxo-6-azaspiro[3.4]octan-6-yl]-N-[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-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(-c2cccnc2C(C)C)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](NC(=O)[C@H](C(C)C)N1CCC3(CC(S(=O)(=O)[C@@H]4CN4)C3)C1=O)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C51H65N7O8S/c1-8-56-41-14-13-32-23-37(41)38(45(56)36-11-9-16-52-43(36)29(2)3)26-50(6,7)28-66-48(62)39-12-10-17-58(55-39)47(61)40(21-31-19-33(32)22-34(59)20-31)54-46(60)44(30(4)5)57-18-15-51(49(57)63)24-35(25-51)67(64,65)42-27-53-42/h9,11,13-14,16,19-20,22-23,29-30,35,39-40,42,44,53,55,59H,8,10,12,15,17-18,21,24-28H2,1-7H3,(H,54,60)/t35?,39-,40-,42+,44-,51?/m0/s1
• InChIKey: HTNDRUVGDCGXPH-VQJYDEQMSA-N
• XLogP: 5.62
• TPSA: 202.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	936.19
LogP ≤ 5	5.62
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 (2S)-2-[2-[(2R)-aziridin-2-yl]sulfonyl-5-oxo-6-azaspiro[3.4]octan-6-yl]-N-[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-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-[2-[(2R)-aziridin-2-yl]sulfonyl-5-oxo-6-azaspiro[3.4]octan-6-yl]-N-[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-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 170046937) is (2S)-2-[2-[(2R)-aziridin-2-yl]sulfonyl-5-oxo-6-azaspiro[3.4]octan-6-yl]-N-[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-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-[2-[(2R)-aziridin-2-yl]sulfonyl-5-oxo-6-azaspiro[3.4]octan-6-yl]-N-[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-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-[2-[(2R)-aziridin-2-yl]sulfonyl-5-oxo-6-azaspiro[3.4]octan-6-yl]-N-[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-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(-c2cccnc2C(C)C)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](NC(=O)[C@H](C(C)C)N1CCC3(CC(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-[2-[(2R)-aziridin-2-yl]sulfonyl-5-oxo-6-azaspiro[3.4]octan-6-yl]-N-[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-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 HTNDRUVGDCGXPH-VQJYDEQMSA-N. The full InChI is InChI=1S/C51H65N7O8S/c1-8-56-41-14-13-32-23-37(41)38(45(56)36-11-9-16-52-43(36)29(2)3)26-50(6,7)28-66-48(62)39-12-10-17-58(55-39)47(61)40(21-31-19-33(32)22-34(59)20-31)54-46(60)44(30(4)5)57-18-15-51(49(57)63)24-35(25-51)67(64,65)42-27-53-42/h9,11,13-14,16,19-20,22-23,29-30,35,39-40,42,44,53,55,59H,8,10,12,15,17-18,21,24-28H2,1-7H3,(H,54,60)/t35?,39-,40-,42+,44-,51?/m0/s1.

What are the key properties of (2S)-2-[2-[(2R)-aziridin-2-yl]sulfonyl-5-oxo-6-azaspiro[3.4]octan-6-yl]-N-[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-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-[2-[(2R)-aziridin-2-yl]sulfonyl-5-oxo-6-azaspiro[3.4]octan-6-yl]-N-[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-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 936.19 g/mol, XLogP of 5.62, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-[(2R)-aziridin-2-yl]sulfonyl-5-oxo-6-azaspiro[3.4]octan-6-yl]-N-[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-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 170046937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).