3-(pyridin-2-yldisulfanyl)butan-2-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

C34H33FN4O6S2 — CID 174161334

About 3-(pyridin-2-yldisulfanyl)butan-2-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

3-(pyridin-2-yldisulfanyl)butan-2-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 174161334) has the molecular formula C34H33FN4O6S2 and a molecular weight of 676.79 g/mol. Its IUPAC name is 3-(pyridin-2-yldisulfanyl)butan-2-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: 3-(pyridin-2-yldisulfanyl)butan-2-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: 174161334
• Molecular Formula: C34H33FN4O6S2
• Molecular Weight: 676.79 g/mol
• Exact Mass: 676.18
• IUPAC Name: 3-(pyridin-2-yldisulfanyl)butan-2-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)OC(C)C(C)SSc1ccccn1)CC3
• InChI: InChI=1S/C34H33FN4O6S2/c1-5-34(43)22-12-26-30-20(14-39(26)31(40)21(22)15-44-32(34)41)29-24(10-9-19-16(2)23(35)13-25(37-30)28(19)29)38-33(42)45-17(3)18(4)46-47-27-8-6-7-11-36-27/h6-8,11-13,17-18,24,43H,5,9-10,14-15H2,1-4H3,(H,38,42)/t17?,18?,24-,34-/m0/s1
• InChIKey: JBCULUUQNLHGRZ-WMHSOCBFSA-N
• XLogP: 5.85
• TPSA: 132.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	676.79
LogP ≤ 5	5.85
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 3-(pyridin-2-yldisulfanyl)butan-2-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 3-(pyridin-2-yldisulfanyl)butan-2-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 174161334) is 3-(pyridin-2-yldisulfanyl)butan-2-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 3-(pyridin-2-yldisulfanyl)butan-2-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 3-(pyridin-2-yldisulfanyl)butan-2-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)OC(C)C(C)SSc1ccccn1)CC3.

What is the InChIKey of 3-(pyridin-2-yldisulfanyl)butan-2-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 JBCULUUQNLHGRZ-WMHSOCBFSA-N. The full InChI is InChI=1S/C34H33FN4O6S2/c1-5-34(43)22-12-26-30-20(14-39(26)31(40)21(22)15-44-32(34)41)29-24(10-9-19-16(2)23(35)13-25(37-30)28(19)29)38-33(42)45-17(3)18(4)46-47-27-8-6-7-11-36-27/h6-8,11-13,17-18,24,43H,5,9-10,14-15H2,1-4H3,(H,38,42)/t17?,18?,24-,34-/m0/s1.

What are the key properties of 3-(pyridin-2-yldisulfanyl)butan-2-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?

3-(pyridin-2-yldisulfanyl)butan-2-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 676.79 g/mol, XLogP of 5.85, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(pyridin-2-yldisulfanyl)butan-2-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 174161334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).