tert-butyl (4R)-4-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methylcarbamoyl]-1,3-thiazolidine-3-carboxylate

C31H33FN4O7S — CID 177208048

About tert-butyl (4R)-4-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methylcarbamoyl]-1,3-thiazolidine-3-carboxylate

tert-butyl (4R)-4-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methylcarbamoyl]-1,3-thiazolidine-3-carboxylate (PubChem CID 177208048) has the molecular formula C31H33FN4O7S and a molecular weight of 624.69 g/mol. Its IUPAC name is tert-butyl (4R)-4-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methylcarbamoyl]-1,3-thiazolidine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4R)-4-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methylcarbamoyl]-1,3-thiazolidine-3-carboxylate
• PubChem CID: 177208048
• Molecular Formula: C31H33FN4O7S
• Molecular Weight: 624.69 g/mol
• Exact Mass: 624.21
• IUPAC Name: tert-butyl (4R)-4-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methylcarbamoyl]-1,3-thiazolidine-3-carboxylate
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)cc1c2CNC(=O)[C@@H]1CSCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C31H33FN4O7S/c1-6-31(41)20-8-23-25-18(11-35(23)27(38)19(20)12-42-28(31)39)17(16-7-15(2)21(32)9-22(16)34-25)10-33-26(37)24-13-44-14-36(24)29(40)43-30(3,4)5/h7-9,24,41H,6,10-14H2,1-5H3,(H,33,37)/t24-,31-/m0/s1
• InChIKey: NDCKVIUSSBBHPE-DLLPINGYSA-N
• XLogP: 3.45
• TPSA: 140.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.69
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methylcarbamoyl]-1,3-thiazolidine-3-carboxylate?

The IUPAC name of tert-butyl (4R)-4-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methylcarbamoyl]-1,3-thiazolidine-3-carboxylate (CID 177208048) is tert-butyl (4R)-4-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methylcarbamoyl]-1,3-thiazolidine-3-carboxylate.

What is the SMILES notation for tert-butyl (4R)-4-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methylcarbamoyl]-1,3-thiazolidine-3-carboxylate?

The canonical SMILES for tert-butyl (4R)-4-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methylcarbamoyl]-1,3-thiazolidine-3-carboxylate is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)cc1c2CNC(=O)[C@@H]1CSCN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (4R)-4-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methylcarbamoyl]-1,3-thiazolidine-3-carboxylate?

The InChIKey is NDCKVIUSSBBHPE-DLLPINGYSA-N. The full InChI is InChI=1S/C31H33FN4O7S/c1-6-31(41)20-8-23-25-18(11-35(23)27(38)19(20)12-42-28(31)39)17(16-7-15(2)21(32)9-22(16)34-25)10-33-26(37)24-13-44-14-36(24)29(40)43-30(3,4)5/h7-9,24,41H,6,10-14H2,1-5H3,(H,33,37)/t24-,31-/m0/s1.

What are the key properties of tert-butyl (4R)-4-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methylcarbamoyl]-1,3-thiazolidine-3-carboxylate?

tert-butyl (4R)-4-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methylcarbamoyl]-1,3-thiazolidine-3-carboxylate has a molecular weight of 624.69 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4R)-4-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methylcarbamoyl]-1,3-thiazolidine-3-carboxylate is sourced from PubChem (CID 177208048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).