1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C30H38F2N4O3S — CID 21085225

About 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 21085225) has the molecular formula C30H38F2N4O3S and a molecular weight of 572.72 g/mol. Its IUPAC name is 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• PubChem CID: 21085225
• Molecular Formula: C30H38F2N4O3S
• Molecular Weight: 572.72 g/mol
• Exact Mass: 572.26
• IUPAC Name: 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• SMILES: CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cnc(C)s2)c1
• InChI: InChI=1S/C30H38F2N4O3S/c1-5-7-36(8-6-2)30(39)23-10-19(3)9-22(14-23)29(38)35-27(13-21-11-24(31)15-25(32)12-21)28(37)18-33-16-26-17-34-20(4)40-26/h9-12,14-15,17,27-28,33,37H,5-8,13,16,18H2,1-4H3,(H,35,38)/t27-,28+/m0/s1
• InChIKey: IQBDCILRVAFVOW-WUFINQPMSA-N
• XLogP: 4.79
• TPSA: 94.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.72
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 21085225) is 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cnc(C)s2)c1.

What is the InChIKey of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The InChIKey is IQBDCILRVAFVOW-WUFINQPMSA-N. The full InChI is InChI=1S/C30H38F2N4O3S/c1-5-7-36(8-6-2)30(39)23-10-19(3)9-22(14-23)29(38)35-27(13-21-11-24(31)15-25(32)12-21)28(37)18-33-16-26-17-34-20(4)40-26/h9-12,14-15,17,27-28,33,37H,5-8,13,16,18H2,1-4H3,(H,35,38)/t27-,28+/m0/s1.

What are the key properties of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 572.72 g/mol, XLogP of 4.79, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 21085225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).