[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[3-(5-methylthiophen-2-yl)phenyl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate

C37H43F2N3O3S — CID 58998742

About [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[3-(5-methylthiophen-2-yl)phenyl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate

[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[3-(5-methylthiophen-2-yl)phenyl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate (PubChem CID 58998742) has the molecular formula C37H43F2N3O3S and a molecular weight of 647.83 g/mol. Its IUPAC name is [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[3-(5-methylthiophen-2-yl)phenyl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate.

Molecular Properties

• Compound Name: [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[3-(5-methylthiophen-2-yl)phenyl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
• PubChem CID: 58998742
• Molecular Formula: C37H43F2N3O3S
• Molecular Weight: 647.83 g/mol
• Exact Mass: 647.30
• IUPAC Name: [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[3-(5-methylthiophen-2-yl)phenyl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
• SMILES: CCCN(CCC)C(=O)c1cc(C)cc(C(=O)O[C@H](CNCc2cccc(-c3ccc(C)s3)c2)[C@@H](N)Cc2cc(F)cc(F)c2)c1
• InChI: InChI=1S/C37H43F2N3O3S/c1-5-12-42(13-6-2)36(43)29-14-24(3)15-30(20-29)37(44)45-34(33(40)19-27-17-31(38)21-32(39)18-27)23-41-22-26-8-7-9-28(16-26)35-11-10-25(4)46-35/h7-11,14-18,20-21,33-34,41H,5-6,12-13,19,22-23,40H2,1-4H3/t33-,34+/m0/s1
• InChIKey: VJDCSXLDSATFHM-SZAHLOSFSA-N
• XLogP: 7.46
• TPSA: 84.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.83
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[3-(5-methylthiophen-2-yl)phenyl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate?

The IUPAC name of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[3-(5-methylthiophen-2-yl)phenyl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate (CID 58998742) is [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[3-(5-methylthiophen-2-yl)phenyl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate.

What is the SMILES notation for [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[3-(5-methylthiophen-2-yl)phenyl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate?

The canonical SMILES for [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[3-(5-methylthiophen-2-yl)phenyl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)O[C@H](CNCc2cccc(-c3ccc(C)s3)c2)[C@@H](N)Cc2cc(F)cc(F)c2)c1.

What is the InChIKey of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[3-(5-methylthiophen-2-yl)phenyl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate?

The InChIKey is VJDCSXLDSATFHM-SZAHLOSFSA-N. The full InChI is InChI=1S/C37H43F2N3O3S/c1-5-12-42(13-6-2)36(43)29-14-24(3)15-30(20-29)37(44)45-34(33(40)19-27-17-31(38)21-32(39)18-27)23-41-22-26-8-7-9-28(16-26)35-11-10-25(4)46-35/h7-11,14-18,20-21,33-34,41H,5-6,12-13,19,22-23,40H2,1-4H3/t33-,34+/m0/s1.

What are the key properties of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[3-(5-methylthiophen-2-yl)phenyl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate?

[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[3-(5-methylthiophen-2-yl)phenyl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate has a molecular weight of 647.83 g/mol, XLogP of 7.46, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[3-(5-methylthiophen-2-yl)phenyl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate is sourced from PubChem (CID 58998742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).