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

C47H57F2N7O13S — CID 20766326

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

4-[(2-acetamido-3-carboxypropanoyl)amino]-5-[[1-[[4-carboxy-1-[[3-cyclohexyl-1-[[4,4-difluoro-1-oxo-1-(1,3-thiazol-2-yl)butan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 20766326) has the molecular formula C47H57F2N7O13S and a molecular weight of 998.07 g/mol. Its IUPAC name is 4-[(2-acetamido-3-carboxypropanoyl)amino]-5-[[1-[[4-carboxy-1-[[3-cyclohexyl-1-[[4,4-difluoro-1-oxo-1-(1,3-thiazol-2-yl)butan-2-yl]amino]-1-oxopropan-2-yl]amino]-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-[[4-carboxy-1-[[3-cyclohexyl-1-[[4,4-difluoro-1-oxo-1-(1,3-thiazol-2-yl)butan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 20766326
• Molecular Formula: C47H57F2N7O13S
• Molecular Weight: 998.07 g/mol
• Exact Mass: 997.37
• IUPAC Name: 4-[(2-acetamido-3-carboxypropanoyl)amino]-5-[[1-[[4-carboxy-1-[[3-cyclohexyl-1-[[4,4-difluoro-1-oxo-1-(1,3-thiazol-2-yl)butan-2-yl]amino]-1-oxopropan-2-yl]amino]-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)c1nccs1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C47H57F2N7O13S/c1-26(57)51-34(25-38(62)63)45(68)52-31(18-20-37(60)61)43(66)56-40(39(28-13-7-3-8-14-28)29-15-9-4-10-16-29)46(69)53-30(17-19-36(58)59)42(65)55-33(23-27-11-5-2-6-12-27)44(67)54-32(24-35(48)49)41(64)47-50-21-22-70-47/h3-4,7-10,13-16,21-22,27,30-35,39-40H,2,5-6,11-12,17-20,23-25H2,1H3,(H,51,57)(H,52,68)(H,53,69)(H,54,67)(H,55,65)(H,56,66)(H,58,59)(H,60,61)(H,62,63)
• InChIKey: DVDOJLLABKVOQB-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 316.46 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 28
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	998.07
LogP ≤ 5	2.92
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-[[4-carboxy-1-[[3-cyclohexyl-1-[[4,4-difluoro-1-oxo-1-(1,3-thiazol-2-yl)butan-2-yl]amino]-1-oxopropan-2-yl]amino]-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-[[4-carboxy-1-[[3-cyclohexyl-1-[[4,4-difluoro-1-oxo-1-(1,3-thiazol-2-yl)butan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid (CID 20766326) is 4-[(2-acetamido-3-carboxypropanoyl)amino]-5-[[1-[[4-carboxy-1-[[3-cyclohexyl-1-[[4,4-difluoro-1-oxo-1-(1,3-thiazol-2-yl)butan-2-yl]amino]-1-oxopropan-2-yl]amino]-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-[[4-carboxy-1-[[3-cyclohexyl-1-[[4,4-difluoro-1-oxo-1-(1,3-thiazol-2-yl)butan-2-yl]amino]-1-oxopropan-2-yl]amino]-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-[[4-carboxy-1-[[3-cyclohexyl-1-[[4,4-difluoro-1-oxo-1-(1,3-thiazol-2-yl)butan-2-yl]amino]-1-oxopropan-2-yl]amino]-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)c1nccs1)C(c1ccccc1)c1ccccc1.

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

The InChIKey is DVDOJLLABKVOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H57F2N7O13S/c1-26(57)51-34(25-38(62)63)45(68)52-31(18-20-37(60)61)43(66)56-40(39(28-13-7-3-8-14-28)29-15-9-4-10-16-29)46(69)53-30(17-19-36(58)59)42(65)55-33(23-27-11-5-2-6-12-27)44(67)54-32(24-35(48)49)41(64)47-50-21-22-70-47/h3-4,7-10,13-16,21-22,27,30-35,39-40H,2,5-6,11-12,17-20,23-25H2,1H3,(H,51,57)(H,52,68)(H,53,69)(H,54,67)(H,55,65)(H,56,66)(H,58,59)(H,60,61)(H,62,63).

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

4-[(2-acetamido-3-carboxypropanoyl)amino]-5-[[1-[[4-carboxy-1-[[3-cyclohexyl-1-[[4,4-difluoro-1-oxo-1-(1,3-thiazol-2-yl)butan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 998.07 g/mol, XLogP of 2.92, 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-[[4-carboxy-1-[[3-cyclohexyl-1-[[4,4-difluoro-1-oxo-1-(1,3-thiazol-2-yl)butan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 20766326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).