(6S)-6-amino-5-(3,5-difluorophenyl)-5-(dipropylcarbamoyl)-4-[(2R)-1-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methylamino]butan-2-yl]-3-(1,3-oxazol-2-yl)cyclohexa-1,3-diene-1-carboxylic acid;3-(dipropylcarbamoyl)-5-(4-methyl-1,3-oxazol-2-yl)benzoic acid

C53H67F2N7O8S — CID 87785076

About (6S)-6-amino-5-(3,5-difluorophenyl)-5-(dipropylcarbamoyl)-4-[(2R)-1-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methylamino]butan-2-yl]-3-(1,3-oxazol-2-yl)cyclohexa-1,3-diene-1-carboxylic acid;3-(dipropylcarbamoyl)-5-(4-methyl-1,3-oxazol-2-yl)benzoic acid

(6S)-6-amino-5-(3,5-difluorophenyl)-5-(dipropylcarbamoyl)-4-[(2R)-1-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methylamino]butan-2-yl]-3-(1,3-oxazol-2-yl)cyclohexa-1,3-diene-1-carboxylic acid;3-(dipropylcarbamoyl)-5-(4-methyl-1,3-oxazol-2-yl)benzoic acid (PubChem CID 87785076) has the molecular formula C53H67F2N7O8S and a molecular weight of 1000.22 g/mol. Its IUPAC name is (6S)-6-amino-5-(3,5-difluorophenyl)-5-(dipropylcarbamoyl)-4-[(2R)-1-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methylamino]butan-2-yl]-3-(1,3-oxazol-2-yl)cyclohexa-1,3-diene-1-carboxylic acid;3-(dipropylcarbamoyl)-5-(4-methyl-1,3-oxazol-2-yl)benzoic acid.

Molecular Properties

• Compound Name: (6S)-6-amino-5-(3,5-difluorophenyl)-5-(dipropylcarbamoyl)-4-[(2R)-1-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methylamino]butan-2-yl]-3-(1,3-oxazol-2-yl)cyclohexa-1,3-diene-1-carboxylic acid;3-(dipropylcarbamoyl)-5-(4-methyl-1,3-oxazol-2-yl)benzoic acid
• PubChem CID: 87785076
• Molecular Formula: C53H67F2N7O8S
• Molecular Weight: 1000.22 g/mol
• Exact Mass: 999.47
• IUPAC Name: (6S)-6-amino-5-(3,5-difluorophenyl)-5-(dipropylcarbamoyl)-4-[(2R)-1-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methylamino]butan-2-yl]-3-(1,3-oxazol-2-yl)cyclohexa-1,3-diene-1-carboxylic acid;3-(dipropylcarbamoyl)-5-(4-methyl-1,3-oxazol-2-yl)benzoic acid
• SMILES: CCCN(CCC)C(=O)C1(c2cc(F)cc(F)c2)C([C@@H](CC)CNCc2cnc(CC(C)C)s2)=C(c2ncco2)C=C(C(=O)O)[C@H]1N.CCCN(CCC)C(=O)c1cc(C(=O)O)cc(-c2nc(C)co2)c1
• InChI: InChI=1S/C35H45F2N5O4S.C18H22N2O4/c1-6-10-42(11-7-2)34(45)35(23-14-24(36)16-25(37)15-23)30(27(32-40-9-12-46-32)17-28(31(35)38)33(43)44)22(8-3)18-39-19-26-20-41-29(47-26)13-21(4)5;1-4-6-20(7-5-2)17(21)14-8-13(9-15(10-14)18(22)23)16-19-12(3)11-24-16/h9,12,14-17,20-22,31,39H,6-8,10-11,13,18-19,38H2,1-5H3,(H,43,44);8-11H,4-7H2,1-3H3,(H,22,23)/t22-,31+,35?;/m0./s1
• InChIKey: MLDKEZIXLIKNEB-WFXZBYNKSA-N
• XLogP: 9.73
• TPSA: 218.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1000.22
LogP ≤ 5	9.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (6S)-6-amino-5-(3,5-difluorophenyl)-5-(dipropylcarbamoyl)-4-[(2R)-1-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methylamino]butan-2-yl]-3-(1,3-oxazol-2-yl)cyclohexa-1,3-diene-1-carboxylic acid;3-(dipropylcarbamoyl)-5-(4-methyl-1,3-oxazol-2-yl)benzoic acid?

The IUPAC name of (6S)-6-amino-5-(3,5-difluorophenyl)-5-(dipropylcarbamoyl)-4-[(2R)-1-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methylamino]butan-2-yl]-3-(1,3-oxazol-2-yl)cyclohexa-1,3-diene-1-carboxylic acid;3-(dipropylcarbamoyl)-5-(4-methyl-1,3-oxazol-2-yl)benzoic acid (CID 87785076) is (6S)-6-amino-5-(3,5-difluorophenyl)-5-(dipropylcarbamoyl)-4-[(2R)-1-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methylamino]butan-2-yl]-3-(1,3-oxazol-2-yl)cyclohexa-1,3-diene-1-carboxylic acid;3-(dipropylcarbamoyl)-5-(4-methyl-1,3-oxazol-2-yl)benzoic acid.

What is the SMILES notation for (6S)-6-amino-5-(3,5-difluorophenyl)-5-(dipropylcarbamoyl)-4-[(2R)-1-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methylamino]butan-2-yl]-3-(1,3-oxazol-2-yl)cyclohexa-1,3-diene-1-carboxylic acid;3-(dipropylcarbamoyl)-5-(4-methyl-1,3-oxazol-2-yl)benzoic acid?

The canonical SMILES for (6S)-6-amino-5-(3,5-difluorophenyl)-5-(dipropylcarbamoyl)-4-[(2R)-1-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methylamino]butan-2-yl]-3-(1,3-oxazol-2-yl)cyclohexa-1,3-diene-1-carboxylic acid;3-(dipropylcarbamoyl)-5-(4-methyl-1,3-oxazol-2-yl)benzoic acid is CCCN(CCC)C(=O)C1(c2cc(F)cc(F)c2)C([C@@H](CC)CNCc2cnc(CC(C)C)s2)=C(c2ncco2)C=C(C(=O)O)[C@H]1N.CCCN(CCC)C(=O)c1cc(C(=O)O)cc(-c2nc(C)co2)c1.

What is the InChIKey of (6S)-6-amino-5-(3,5-difluorophenyl)-5-(dipropylcarbamoyl)-4-[(2R)-1-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methylamino]butan-2-yl]-3-(1,3-oxazol-2-yl)cyclohexa-1,3-diene-1-carboxylic acid;3-(dipropylcarbamoyl)-5-(4-methyl-1,3-oxazol-2-yl)benzoic acid?

The InChIKey is MLDKEZIXLIKNEB-WFXZBYNKSA-N. The full InChI is InChI=1S/C35H45F2N5O4S.C18H22N2O4/c1-6-10-42(11-7-2)34(45)35(23-14-24(36)16-25(37)15-23)30(27(32-40-9-12-46-32)17-28(31(35)38)33(43)44)22(8-3)18-39-19-26-20-41-29(47-26)13-21(4)5;1-4-6-20(7-5-2)17(21)14-8-13(9-15(10-14)18(22)23)16-19-12(3)11-24-16/h9,12,14-17,20-22,31,39H,6-8,10-11,13,18-19,38H2,1-5H3,(H,43,44);8-11H,4-7H2,1-3H3,(H,22,23)/t22-,31+,35?;/m0./s1.

What are the key properties of (6S)-6-amino-5-(3,5-difluorophenyl)-5-(dipropylcarbamoyl)-4-[(2R)-1-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methylamino]butan-2-yl]-3-(1,3-oxazol-2-yl)cyclohexa-1,3-diene-1-carboxylic acid;3-(dipropylcarbamoyl)-5-(4-methyl-1,3-oxazol-2-yl)benzoic acid?

(6S)-6-amino-5-(3,5-difluorophenyl)-5-(dipropylcarbamoyl)-4-[(2R)-1-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methylamino]butan-2-yl]-3-(1,3-oxazol-2-yl)cyclohexa-1,3-diene-1-carboxylic acid;3-(dipropylcarbamoyl)-5-(4-methyl-1,3-oxazol-2-yl)benzoic acid has a molecular weight of 1000.22 g/mol, XLogP of 9.73, 23 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-amino-5-(3,5-difluorophenyl)-5-(dipropylcarbamoyl)-4-[(2R)-1-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methylamino]butan-2-yl]-3-(1,3-oxazol-2-yl)cyclohexa-1,3-diene-1-carboxylic acid;3-(dipropylcarbamoyl)-5-(4-methyl-1,3-oxazol-2-yl)benzoic acid is sourced from PubChem (CID 87785076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).