(4S)-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]-1,3-thiazolidine-4-carboxamide

C28H27FN4O5S — CID 177208052

About (4S)-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]-1,3-thiazolidine-4-carboxamide

(4S)-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]-1,3-thiazolidine-4-carboxamide (PubChem CID 177208052) has the molecular formula C28H27FN4O5S and a molecular weight of 550.61 g/mol. Its IUPAC name is (4S)-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]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

• Compound Name: (4S)-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]-1,3-thiazolidine-4-carboxamide
• PubChem CID: 177208052
• Molecular Formula: C28H27FN4O5S
• Molecular Weight: 550.61 g/mol
• Exact Mass: 550.17
• IUPAC Name: (4S)-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]-1,3-thiazolidine-4-carboxamide
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)[C@H]1CSCN1)CC3
• InChI: InChI=1S/C28H27FN4O5S/c1-3-28(37)16-6-21-24-14(8-33(21)26(35)15(16)9-38-27(28)36)23-18(32-25(34)20-10-39-11-30-20)5-4-13-12(2)17(29)7-19(31-24)22(13)23/h6-7,18,20,30,37H,3-5,8-11H2,1-2H3,(H,32,34)/t18-,20+,28-/m0/s1
• InChIKey: XNKCCHUZBBXLLL-HQAUOVNASA-N
• XLogP: 2.29
• TPSA: 122.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.61
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4S)-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]-1,3-thiazolidine-4-carboxamide?

The IUPAC name of (4S)-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]-1,3-thiazolidine-4-carboxamide (CID 177208052) is (4S)-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]-1,3-thiazolidine-4-carboxamide.

What is the SMILES notation for (4S)-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]-1,3-thiazolidine-4-carboxamide?

The canonical SMILES for (4S)-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]-1,3-thiazolidine-4-carboxamide is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)[C@H]1CSCN1)CC3.

What is the InChIKey of (4S)-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]-1,3-thiazolidine-4-carboxamide?

The InChIKey is XNKCCHUZBBXLLL-HQAUOVNASA-N. The full InChI is InChI=1S/C28H27FN4O5S/c1-3-28(37)16-6-21-24-14(8-33(21)26(35)15(16)9-38-27(28)36)23-18(32-25(34)20-10-39-11-30-20)5-4-13-12(2)17(29)7-19(31-24)22(13)23/h6-7,18,20,30,37H,3-5,8-11H2,1-2H3,(H,32,34)/t18-,20+,28-/m0/s1.

What are the key properties of (4S)-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]-1,3-thiazolidine-4-carboxamide?

(4S)-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]-1,3-thiazolidine-4-carboxamide has a molecular weight of 550.61 g/mol, XLogP of 2.29, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-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]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 177208052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).