tert-butyl (3S)-3-[[1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-[2-hydroxy-6-(2-methoxy-2-oxoethoxy)phenyl]pyrazole-3-carbonyl]amino]-5-methylhexanoate

C30H34FN3O7 — CID 176546102

About tert-butyl (3S)-3-[[1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-[2-hydroxy-6-(2-methoxy-2-oxoethoxy)phenyl]pyrazole-3-carbonyl]amino]-5-methylhexanoate

tert-butyl (3S)-3-[[1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-[2-hydroxy-6-(2-methoxy-2-oxoethoxy)phenyl]pyrazole-3-carbonyl]amino]-5-methylhexanoate (PubChem CID 176546102) has the molecular formula C30H34FN3O7 and a molecular weight of 567.61 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-[2-hydroxy-6-(2-methoxy-2-oxoethoxy)phenyl]pyrazole-3-carbonyl]amino]-5-methylhexanoate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[[1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-[2-hydroxy-6-(2-methoxy-2-oxoethoxy)phenyl]pyrazole-3-carbonyl]amino]-5-methylhexanoate
• PubChem CID: 176546102
• Molecular Formula: C30H34FN3O7
• Molecular Weight: 567.61 g/mol
• Exact Mass: 567.24
• IUPAC Name: tert-butyl (3S)-3-[[1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-[2-hydroxy-6-(2-methoxy-2-oxoethoxy)phenyl]pyrazole-3-carbonyl]amino]-5-methylhexanoate
• SMILES: COC(=O)COc1cccc(O)c1-c1cc(C(=O)N[C@H](CC(=O)OC(C)(C)C)CC(C)C)nn1C1=C=C=C(F)C=C1
• InChI: InChI=1S/C30H34FN3O7/c1-18(2)14-20(15-26(36)41-30(3,4)5)32-29(38)22-16-23(34(33-22)21-12-10-19(31)11-13-21)28-24(35)8-7-9-25(28)40-17-27(37)39-6/h7-10,12,16,18,20,35H,14-15,17H2,1-6H3,(H,32,38)/t20-/m0/s1
• InChIKey: NKBOMOWSEOAENR-FQEVSTJZSA-N
• XLogP: 4.70
• TPSA: 128.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.61
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-[2-hydroxy-6-(2-methoxy-2-oxoethoxy)phenyl]pyrazole-3-carbonyl]amino]-5-methylhexanoate?

The IUPAC name of tert-butyl (3S)-3-[[1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-[2-hydroxy-6-(2-methoxy-2-oxoethoxy)phenyl]pyrazole-3-carbonyl]amino]-5-methylhexanoate (CID 176546102) is tert-butyl (3S)-3-[[1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-[2-hydroxy-6-(2-methoxy-2-oxoethoxy)phenyl]pyrazole-3-carbonyl]amino]-5-methylhexanoate.

What is the SMILES notation for tert-butyl (3S)-3-[[1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-[2-hydroxy-6-(2-methoxy-2-oxoethoxy)phenyl]pyrazole-3-carbonyl]amino]-5-methylhexanoate?

The canonical SMILES for tert-butyl (3S)-3-[[1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-[2-hydroxy-6-(2-methoxy-2-oxoethoxy)phenyl]pyrazole-3-carbonyl]amino]-5-methylhexanoate is COC(=O)COc1cccc(O)c1-c1cc(C(=O)N[C@H](CC(=O)OC(C)(C)C)CC(C)C)nn1C1=C=C=C(F)C=C1.

What is the InChIKey of tert-butyl (3S)-3-[[1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-[2-hydroxy-6-(2-methoxy-2-oxoethoxy)phenyl]pyrazole-3-carbonyl]amino]-5-methylhexanoate?

The InChIKey is NKBOMOWSEOAENR-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H34FN3O7/c1-18(2)14-20(15-26(36)41-30(3,4)5)32-29(38)22-16-23(34(33-22)21-12-10-19(31)11-13-21)28-24(35)8-7-9-25(28)40-17-27(37)39-6/h7-10,12,16,18,20,35H,14-15,17H2,1-6H3,(H,32,38)/t20-/m0/s1.

What are the key properties of tert-butyl (3S)-3-[[1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-[2-hydroxy-6-(2-methoxy-2-oxoethoxy)phenyl]pyrazole-3-carbonyl]amino]-5-methylhexanoate?

tert-butyl (3S)-3-[[1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-[2-hydroxy-6-(2-methoxy-2-oxoethoxy)phenyl]pyrazole-3-carbonyl]amino]-5-methylhexanoate has a molecular weight of 567.61 g/mol, XLogP of 4.70, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-[2-hydroxy-6-(2-methoxy-2-oxoethoxy)phenyl]pyrazole-3-carbonyl]amino]-5-methylhexanoate is sourced from PubChem (CID 176546102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).