1-N-[(3S)-1-(3,5-difluorophenyl)-3-(hydroxymethyl)-4-(1H-imidazol-2-ylsulfanyl)-2-methylbutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C30H38F2N4O3S — CID 142202215

About 1-N-[(3S)-1-(3,5-difluorophenyl)-3-(hydroxymethyl)-4-(1H-imidazol-2-ylsulfanyl)-2-methylbutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(3S)-1-(3,5-difluorophenyl)-3-(hydroxymethyl)-4-(1H-imidazol-2-ylsulfanyl)-2-methylbutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 142202215) has the molecular formula C30H38F2N4O3S and a molecular weight of 572.72 g/mol. Its IUPAC name is 1-N-[(3S)-1-(3,5-difluorophenyl)-3-(hydroxymethyl)-4-(1H-imidazol-2-ylsulfanyl)-2-methylbutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[(3S)-1-(3,5-difluorophenyl)-3-(hydroxymethyl)-4-(1H-imidazol-2-ylsulfanyl)-2-methylbutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• PubChem CID: 142202215
• Molecular Formula: C30H38F2N4O3S
• Molecular Weight: 572.72 g/mol
• Exact Mass: 572.26
• IUPAC Name: 1-N-[(3S)-1-(3,5-difluorophenyl)-3-(hydroxymethyl)-4-(1H-imidazol-2-ylsulfanyl)-2-methylbutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• SMILES: CCCN(CCC)C(=O)c1cc(C)cc(C(=O)NC(C)(Cc2cc(F)cc(F)c2)[C@@H](CO)CSc2ncc[nH]2)c1
• InChI: InChI=1S/C30H38F2N4O3S/c1-5-9-36(10-6-2)28(39)23-12-20(3)11-22(15-23)27(38)35-30(4,17-21-13-25(31)16-26(32)14-21)24(18-37)19-40-29-33-7-8-34-29/h7-8,11-16,24,37H,5-6,9-10,17-19H2,1-4H3,(H,33,34)(H,35,38)/t24-,30?/m0/s1
• InChIKey: JPICPQFRUIMKFM-YJJLJQPASA-N
• XLogP: 5.39
• TPSA: 98.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.72
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-N-[(3S)-1-(3,5-difluorophenyl)-3-(hydroxymethyl)-4-(1H-imidazol-2-ylsulfanyl)-2-methylbutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[(3S)-1-(3,5-difluorophenyl)-3-(hydroxymethyl)-4-(1H-imidazol-2-ylsulfanyl)-2-methylbutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 142202215) is 1-N-[(3S)-1-(3,5-difluorophenyl)-3-(hydroxymethyl)-4-(1H-imidazol-2-ylsulfanyl)-2-methylbutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[(3S)-1-(3,5-difluorophenyl)-3-(hydroxymethyl)-4-(1H-imidazol-2-ylsulfanyl)-2-methylbutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[(3S)-1-(3,5-difluorophenyl)-3-(hydroxymethyl)-4-(1H-imidazol-2-ylsulfanyl)-2-methylbutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)NC(C)(Cc2cc(F)cc(F)c2)[C@@H](CO)CSc2ncc[nH]2)c1.

What is the InChIKey of 1-N-[(3S)-1-(3,5-difluorophenyl)-3-(hydroxymethyl)-4-(1H-imidazol-2-ylsulfanyl)-2-methylbutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The InChIKey is JPICPQFRUIMKFM-YJJLJQPASA-N. The full InChI is InChI=1S/C30H38F2N4O3S/c1-5-9-36(10-6-2)28(39)23-12-20(3)11-22(15-23)27(38)35-30(4,17-21-13-25(31)16-26(32)14-21)24(18-37)19-40-29-33-7-8-34-29/h7-8,11-16,24,37H,5-6,9-10,17-19H2,1-4H3,(H,33,34)(H,35,38)/t24-,30?/m0/s1.

What are the key properties of 1-N-[(3S)-1-(3,5-difluorophenyl)-3-(hydroxymethyl)-4-(1H-imidazol-2-ylsulfanyl)-2-methylbutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

1-N-[(3S)-1-(3,5-difluorophenyl)-3-(hydroxymethyl)-4-(1H-imidazol-2-ylsulfanyl)-2-methylbutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 572.72 g/mol, XLogP of 5.39, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(3S)-1-(3,5-difluorophenyl)-3-(hydroxymethyl)-4-(1H-imidazol-2-ylsulfanyl)-2-methylbutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 142202215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).