4-[(2-acetamido-3-carboxypropanoyl)amino]-5-[[1-[[1-[[1-[[1-(1,3-benzothiazol-2-yl)-4,4-difluoro-1-oxobutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid

C51H59F2N7O13S — CID 20766317

About 4-[(2-acetamido-3-carboxypropanoyl)amino]-5-[[1-[[1-[[1-[[1-(1,3-benzothiazol-2-yl)-4,4-difluoro-1-oxobutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid

4-[(2-acetamido-3-carboxypropanoyl)amino]-5-[[1-[[1-[[1-[[1-(1,3-benzothiazol-2-yl)-4,4-difluoro-1-oxobutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 20766317) has the molecular formula C51H59F2N7O13S and a molecular weight of 1048.13 g/mol. Its IUPAC name is 4-[(2-acetamido-3-carboxypropanoyl)amino]-5-[[1-[[1-[[1-[[1-(1,3-benzothiazol-2-yl)-4,4-difluoro-1-oxobutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[(2-acetamido-3-carboxypropanoyl)amino]-5-[[1-[[1-[[1-[[1-(1,3-benzothiazol-2-yl)-4,4-difluoro-1-oxobutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 20766317
• Molecular Formula: C51H59F2N7O13S
• Molecular Weight: 1048.13 g/mol
• Exact Mass: 1047.39
• IUPAC Name: 4-[(2-acetamido-3-carboxypropanoyl)amino]-5-[[1-[[1-[[1-[[1-(1,3-benzothiazol-2-yl)-4,4-difluoro-1-oxobutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NC(CCC(=O)O)C(=O)NC(CC1CCCCC1)C(=O)NC(CC(F)F)C(=O)c1nc2ccccc2s1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C51H59F2N7O13S/c1-28(61)54-37(27-42(66)67)49(72)55-34(22-24-41(64)65)47(70)60-44(43(30-15-7-3-8-16-30)31-17-9-4-10-18-31)50(73)56-33(21-23-40(62)63)46(69)58-36(25-29-13-5-2-6-14-29)48(71)57-35(26-39(52)53)45(68)51-59-32-19-11-12-20-38(32)74-51/h3-4,7-12,15-20,29,33-37,39,43-44H,2,5-6,13-14,21-27H2,1H3,(H,54,61)(H,55,72)(H,56,73)(H,57,71)(H,58,69)(H,60,70)(H,62,63)(H,64,65)(H,66,67)
• InChIKey: UCCKMSDPSUCKKP-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 316.46 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 28
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1048.13
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-[(2-acetamido-3-carboxypropanoyl)amino]-5-[[1-[[1-[[1-[[1-(1,3-benzothiazol-2-yl)-4,4-difluoro-1-oxobutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-[(2-acetamido-3-carboxypropanoyl)amino]-5-[[1-[[1-[[1-[[1-(1,3-benzothiazol-2-yl)-4,4-difluoro-1-oxobutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid (CID 20766317) is 4-[(2-acetamido-3-carboxypropanoyl)amino]-5-[[1-[[1-[[1-[[1-(1,3-benzothiazol-2-yl)-4,4-difluoro-1-oxobutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-[(2-acetamido-3-carboxypropanoyl)amino]-5-[[1-[[1-[[1-[[1-(1,3-benzothiazol-2-yl)-4,4-difluoro-1-oxobutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 4-[(2-acetamido-3-carboxypropanoyl)amino]-5-[[1-[[1-[[1-[[1-(1,3-benzothiazol-2-yl)-4,4-difluoro-1-oxobutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid is CC(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NC(CCC(=O)O)C(=O)NC(CC1CCCCC1)C(=O)NC(CC(F)F)C(=O)c1nc2ccccc2s1)C(c1ccccc1)c1ccccc1.

What is the InChIKey of 4-[(2-acetamido-3-carboxypropanoyl)amino]-5-[[1-[[1-[[1-[[1-(1,3-benzothiazol-2-yl)-4,4-difluoro-1-oxobutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is UCCKMSDPSUCKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H59F2N7O13S/c1-28(61)54-37(27-42(66)67)49(72)55-34(22-24-41(64)65)47(70)60-44(43(30-15-7-3-8-16-30)31-17-9-4-10-18-31)50(73)56-33(21-23-40(62)63)46(69)58-36(25-29-13-5-2-6-14-29)48(71)57-35(26-39(52)53)45(68)51-59-32-19-11-12-20-38(32)74-51/h3-4,7-12,15-20,29,33-37,39,43-44H,2,5-6,13-14,21-27H2,1H3,(H,54,61)(H,55,72)(H,56,73)(H,57,71)(H,58,69)(H,60,70)(H,62,63)(H,64,65)(H,66,67).

What are the key properties of 4-[(2-acetamido-3-carboxypropanoyl)amino]-5-[[1-[[1-[[1-[[1-(1,3-benzothiazol-2-yl)-4,4-difluoro-1-oxobutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid?

4-[(2-acetamido-3-carboxypropanoyl)amino]-5-[[1-[[1-[[1-[[1-(1,3-benzothiazol-2-yl)-4,4-difluoro-1-oxobutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1048.13 g/mol, XLogP of 4.07, 28 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-acetamido-3-carboxypropanoyl)amino]-5-[[1-[[1-[[1-[[1-(1,3-benzothiazol-2-yl)-4,4-difluoro-1-oxobutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 20766317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).