[(1S,2S)-2-(pyridin-2-yldisulfanyl)cyclohexyl] N-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate

C36H35FN4O6S2 — CID 155574684

About [(1S,2S)-2-(pyridin-2-yldisulfanyl)cyclohexyl] N-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate

[(1S,2S)-2-(pyridin-2-yldisulfanyl)cyclohexyl] N-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate (PubChem CID 155574684) has the molecular formula C36H35FN4O6S2 and a molecular weight of 702.83 g/mol. Its IUPAC name is [(1S,2S)-2-(pyridin-2-yldisulfanyl)cyclohexyl] N-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate.

Molecular Properties

• Compound Name: [(1S,2S)-2-(pyridin-2-yldisulfanyl)cyclohexyl] N-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate
• PubChem CID: 155574684
• Molecular Formula: C36H35FN4O6S2
• Molecular Weight: 702.83 g/mol
• Exact Mass: 702.20
• IUPAC Name: [(1S,2S)-2-(pyridin-2-yldisulfanyl)cyclohexyl] N-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2C(NC(=O)O[C@H]1CCCC[C@@H]1SSc1ccccn1)CC3
• InChI: InChI=1S/C36H35FN4O6S2/c1-3-36(45)22-14-26-32-20(16-41(26)33(42)21(22)17-46-34(36)43)31-24(12-11-19-18(2)23(37)15-25(39-32)30(19)31)40-35(44)47-27-8-4-5-9-28(27)48-49-29-10-6-7-13-38-29/h6-7,10,13-15,24,27-28,45H,3-5,8-9,11-12,16-17H2,1-2H3,(H,40,44)/t24?,27-,28-,36-/m0/s1
• InChIKey: ZIILFYOEIVGTOB-SEKGKJMXSA-N
• XLogP: 6.39
• TPSA: 132.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	702.83
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-(pyridin-2-yldisulfanyl)cyclohexyl] N-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate?

The IUPAC name of [(1S,2S)-2-(pyridin-2-yldisulfanyl)cyclohexyl] N-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate (CID 155574684) is [(1S,2S)-2-(pyridin-2-yldisulfanyl)cyclohexyl] N-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate.

What is the SMILES notation for [(1S,2S)-2-(pyridin-2-yldisulfanyl)cyclohexyl] N-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate?

The canonical SMILES for [(1S,2S)-2-(pyridin-2-yldisulfanyl)cyclohexyl] N-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2C(NC(=O)O[C@H]1CCCC[C@@H]1SSc1ccccn1)CC3.

What is the InChIKey of [(1S,2S)-2-(pyridin-2-yldisulfanyl)cyclohexyl] N-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate?

The InChIKey is ZIILFYOEIVGTOB-SEKGKJMXSA-N. The full InChI is InChI=1S/C36H35FN4O6S2/c1-3-36(45)22-14-26-32-20(16-41(26)33(42)21(22)17-46-34(36)43)31-24(12-11-19-18(2)23(37)15-25(39-32)30(19)31)40-35(44)47-27-8-4-5-9-28(27)48-49-29-10-6-7-13-38-29/h6-7,10,13-15,24,27-28,45H,3-5,8-9,11-12,16-17H2,1-2H3,(H,40,44)/t24?,27-,28-,36-/m0/s1.

What are the key properties of [(1S,2S)-2-(pyridin-2-yldisulfanyl)cyclohexyl] N-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate?

[(1S,2S)-2-(pyridin-2-yldisulfanyl)cyclohexyl] N-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate has a molecular weight of 702.83 g/mol, XLogP of 6.39, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S)-2-(pyridin-2-yldisulfanyl)cyclohexyl] N-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate is sourced from PubChem (CID 155574684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).