[(3S,4S)-4-(pyridin-2-yldisulfanyl)oxolan-3-yl] N-[(10S,23S)-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

C34H31FN4O7S2 — CID 175730127

About [(3S,4S)-4-(pyridin-2-yldisulfanyl)oxolan-3-yl] N-[(10S,23S)-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

[(3S,4S)-4-(pyridin-2-yldisulfanyl)oxolan-3-yl] N-[(10S,23S)-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 175730127) has the molecular formula C34H31FN4O7S2 and a molecular weight of 690.78 g/mol. Its IUPAC name is [(3S,4S)-4-(pyridin-2-yldisulfanyl)oxolan-3-yl] N-[(10S,23S)-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: [(3S,4S)-4-(pyridin-2-yldisulfanyl)oxolan-3-yl] N-[(10S,23S)-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: 175730127
• Molecular Formula: C34H31FN4O7S2
• Molecular Weight: 690.78 g/mol
• Exact Mass: 690.16
• IUPAC Name: [(3S,4S)-4-(pyridin-2-yldisulfanyl)oxolan-3-yl] N-[(10S,23S)-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)c3c1c2[C@@H](NC(=O)O[C@H]1COC[C@@H]1SSc1ccccn1)CC3
• InChI: InChI=1S/C34H31FN4O7S2/c1-3-34(43)20-10-24-30-18(12-39(24)31(40)19(20)13-45-32(34)41)29-22(8-7-17-16(2)21(35)11-23(37-30)28(17)29)38-33(42)46-25-14-44-15-26(25)47-48-27-6-4-5-9-36-27/h4-6,9-11,22,25-26,43H,3,7-8,12-15H2,1-2H3,(H,38,42)/t22-,25-,26-,34-/m0/s1
• InChIKey: KMQQGURFFOHDQN-YHAHNWCJSA-N
• XLogP: 4.84
• TPSA: 141.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.78
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-(pyridin-2-yldisulfanyl)oxolan-3-yl] N-[(10S,23S)-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 [(3S,4S)-4-(pyridin-2-yldisulfanyl)oxolan-3-yl] N-[(10S,23S)-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 175730127) is [(3S,4S)-4-(pyridin-2-yldisulfanyl)oxolan-3-yl] N-[(10S,23S)-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 [(3S,4S)-4-(pyridin-2-yldisulfanyl)oxolan-3-yl] N-[(10S,23S)-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 [(3S,4S)-4-(pyridin-2-yldisulfanyl)oxolan-3-yl] N-[(10S,23S)-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)c3c1c2[C@@H](NC(=O)O[C@H]1COC[C@@H]1SSc1ccccn1)CC3.

What is the InChIKey of [(3S,4S)-4-(pyridin-2-yldisulfanyl)oxolan-3-yl] N-[(10S,23S)-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 KMQQGURFFOHDQN-YHAHNWCJSA-N. The full InChI is InChI=1S/C34H31FN4O7S2/c1-3-34(43)20-10-24-30-18(12-39(24)31(40)19(20)13-45-32(34)41)29-22(8-7-17-16(2)21(35)11-23(37-30)28(17)29)38-33(42)46-25-14-44-15-26(25)47-48-27-6-4-5-9-36-27/h4-6,9-11,22,25-26,43H,3,7-8,12-15H2,1-2H3,(H,38,42)/t22-,25-,26-,34-/m0/s1.

What are the key properties of [(3S,4S)-4-(pyridin-2-yldisulfanyl)oxolan-3-yl] N-[(10S,23S)-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?

[(3S,4S)-4-(pyridin-2-yldisulfanyl)oxolan-3-yl] N-[(10S,23S)-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 690.78 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4S)-4-(pyridin-2-yldisulfanyl)oxolan-3-yl] N-[(10S,23S)-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 175730127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).