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

C53H65F2N7O8S — CID 87785074

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

2-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methylamino]butan-2-yl]-3-(dipropylcarbamoyl)-5-(1,3-oxazol-2-yl)benzoic acid;3-(dipropylcarbamoyl)-5-(4-methyl-1,3-oxazol-2-yl)benzoic acid (PubChem CID 87785074) has the molecular formula C53H65F2N7O8S and a molecular weight of 998.21 g/mol. Its IUPAC name is 2-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methylamino]butan-2-yl]-3-(dipropylcarbamoyl)-5-(1,3-oxazol-2-yl)benzoic acid;3-(dipropylcarbamoyl)-5-(4-methyl-1,3-oxazol-2-yl)benzoic acid.

Molecular Properties

• Compound Name: 2-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methylamino]butan-2-yl]-3-(dipropylcarbamoyl)-5-(1,3-oxazol-2-yl)benzoic acid;3-(dipropylcarbamoyl)-5-(4-methyl-1,3-oxazol-2-yl)benzoic acid
• PubChem CID: 87785074
• Molecular Formula: C53H65F2N7O8S
• Molecular Weight: 998.21 g/mol
• Exact Mass: 997.46
• IUPAC Name: 2-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methylamino]butan-2-yl]-3-(dipropylcarbamoyl)-5-(1,3-oxazol-2-yl)benzoic acid;3-(dipropylcarbamoyl)-5-(4-methyl-1,3-oxazol-2-yl)benzoic acid
• SMILES: CCCN(CCC)C(=O)c1cc(-c2ncco2)cc(C(=O)O)c1[C@H](CNCc1cnc(CC(C)C)s1)[C@@H](N)Cc1cc(F)cc(F)c1.CCCN(CCC)C(=O)c1cc(C(=O)O)cc(-c2nc(C)co2)c1
• InChI: InChI=1S/C35H43F2N5O4S.C18H22N2O4/c1-5-8-42(9-6-2)34(43)27-15-23(33-40-7-10-46-33)16-28(35(44)45)32(27)29(30(38)14-22-12-24(36)17-25(37)13-22)20-39-18-26-19-41-31(47-26)11-21(3)4;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/h7,10,12-13,15-17,19,21,29-30,39H,5-6,8-9,11,14,18,20,38H2,1-4H3,(H,44,45);8-11H,4-7H2,1-3H3,(H,22,23)/t29-,30+;/m1./s1
• InChIKey: NRENXLQERWDIFP-GNSKLVJZSA-N
• XLogP: 10.29
• TPSA: 218.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	998.21
LogP ≤ 5	10.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 2-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methylamino]butan-2-yl]-3-(dipropylcarbamoyl)-5-(1,3-oxazol-2-yl)benzoic acid;3-(dipropylcarbamoyl)-5-(4-methyl-1,3-oxazol-2-yl)benzoic acid (CID 87785074) is 2-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methylamino]butan-2-yl]-3-(dipropylcarbamoyl)-5-(1,3-oxazol-2-yl)benzoic acid;3-(dipropylcarbamoyl)-5-(4-methyl-1,3-oxazol-2-yl)benzoic acid.

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

The canonical SMILES for 2-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methylamino]butan-2-yl]-3-(dipropylcarbamoyl)-5-(1,3-oxazol-2-yl)benzoic acid;3-(dipropylcarbamoyl)-5-(4-methyl-1,3-oxazol-2-yl)benzoic acid is CCCN(CCC)C(=O)c1cc(-c2ncco2)cc(C(=O)O)c1[C@H](CNCc1cnc(CC(C)C)s1)[C@@H](N)Cc1cc(F)cc(F)c1.CCCN(CCC)C(=O)c1cc(C(=O)O)cc(-c2nc(C)co2)c1.

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

The InChIKey is NRENXLQERWDIFP-GNSKLVJZSA-N. The full InChI is InChI=1S/C35H43F2N5O4S.C18H22N2O4/c1-5-8-42(9-6-2)34(43)27-15-23(33-40-7-10-46-33)16-28(35(44)45)32(27)29(30(38)14-22-12-24(36)17-25(37)13-22)20-39-18-26-19-41-31(47-26)11-21(3)4;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/h7,10,12-13,15-17,19,21,29-30,39H,5-6,8-9,11,14,18,20,38H2,1-4H3,(H,44,45);8-11H,4-7H2,1-3H3,(H,22,23)/t29-,30+;/m1./s1.

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

2-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methylamino]butan-2-yl]-3-(dipropylcarbamoyl)-5-(1,3-oxazol-2-yl)benzoic acid;3-(dipropylcarbamoyl)-5-(4-methyl-1,3-oxazol-2-yl)benzoic acid has a molecular weight of 998.21 g/mol, XLogP of 10.29, 24 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methylamino]butan-2-yl]-3-(dipropylcarbamoyl)-5-(1,3-oxazol-2-yl)benzoic acid;3-(dipropylcarbamoyl)-5-(4-methyl-1,3-oxazol-2-yl)benzoic acid is sourced from PubChem (CID 87785074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).