5-amino-4-[2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethyl-[2-[[3-(2-amino-2-carboxyethyl)sulfanyl-3-carboxypropanoyl]amino]acetyl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid

C46H59F5N8O14S — CID 146257660

About 5-amino-4-[2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethyl-[2-[[3-(2-amino-2-carboxyethyl)sulfanyl-3-carboxypropanoyl]amino]acetyl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid

5-amino-4-[2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethyl-[2-[[3-(2-amino-2-carboxyethyl)sulfanyl-3-carboxypropanoyl]amino]acetyl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146257660) has the molecular formula C46H59F5N8O14S and a molecular weight of 1075.08 g/mol. Its IUPAC name is 5-amino-4-[2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethyl-[2-[[3-(2-amino-2-carboxyethyl)sulfanyl-3-carboxypropanoyl]amino]acetyl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-amino-4-[2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethyl-[2-[[3-(2-amino-2-carboxyethyl)sulfanyl-3-carboxypropanoyl]amino]acetyl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146257660
• Molecular Formula: C46H59F5N8O14S
• Molecular Weight: 1075.08 g/mol
• Exact Mass: 1074.38
• IUPAC Name: 5-amino-4-[2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethyl-[2-[[3-(2-amino-2-carboxyethyl)sulfanyl-3-carboxypropanoyl]amino]acetyl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid
• SMILES: CC(C)(C)C(c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCC(N)C(=O)NCCN(C(=O)CNC(=O)CC(SCC(N)C(=O)O)C(=O)O)C(CCC(=O)O)C(N)=O)C(=O)CO.O=C(O)C(F)(F)F
• InChI: InChI=1S/C44H58F2N8O12S.C2HF3O2/c1-44(2,3)39(33-17-26(28-18-27(45)9-10-29(28)46)22-52(33)21-25-7-5-4-6-8-25)54(37(58)23-55)15-13-30(47)41(62)50-14-16-53(32(40(49)61)11-12-38(59)60)36(57)20-51-35(56)19-34(43(65)66)67-24-31(48)42(63)64;3-2(4,5)1(6)7/h4-10,17-18,22,30-32,34,39,55H,11-16,19-21,23-24,47-48H2,1-3H3,(H2,49,61)(H,50,62)(H,51,56)(H,59,60)(H,63,64)(H,65,66);(H,6,7)
• InChIKey: AQIZBTTVTLUFDL-UHFFFAOYSA-N
• XLogP: 1.51
• TPSA: 368.31 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 27
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1075.08
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethyl-[2-[[3-(2-amino-2-carboxyethyl)sulfanyl-3-carboxypropanoyl]amino]acetyl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-amino-4-[2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethyl-[2-[[3-(2-amino-2-carboxyethyl)sulfanyl-3-carboxypropanoyl]amino]acetyl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid (CID 146257660) is 5-amino-4-[2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethyl-[2-[[3-(2-amino-2-carboxyethyl)sulfanyl-3-carboxypropanoyl]amino]acetyl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-amino-4-[2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethyl-[2-[[3-(2-amino-2-carboxyethyl)sulfanyl-3-carboxypropanoyl]amino]acetyl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-amino-4-[2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethyl-[2-[[3-(2-amino-2-carboxyethyl)sulfanyl-3-carboxypropanoyl]amino]acetyl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid is CC(C)(C)C(c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCC(N)C(=O)NCCN(C(=O)CNC(=O)CC(SCC(N)C(=O)O)C(=O)O)C(CCC(=O)O)C(N)=O)C(=O)CO.O=C(O)C(F)(F)F.

What is the InChIKey of 5-amino-4-[2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethyl-[2-[[3-(2-amino-2-carboxyethyl)sulfanyl-3-carboxypropanoyl]amino]acetyl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is AQIZBTTVTLUFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H58F2N8O12S.C2HF3O2/c1-44(2,3)39(33-17-26(28-18-27(45)9-10-29(28)46)22-52(33)21-25-7-5-4-6-8-25)54(37(58)23-55)15-13-30(47)41(62)50-14-16-53(32(40(49)61)11-12-38(59)60)36(57)20-51-35(56)19-34(43(65)66)67-24-31(48)42(63)64;3-2(4,5)1(6)7/h4-10,17-18,22,30-32,34,39,55H,11-16,19-21,23-24,47-48H2,1-3H3,(H2,49,61)(H,50,62)(H,51,56)(H,59,60)(H,63,64)(H,65,66);(H,6,7).

What are the key properties of 5-amino-4-[2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethyl-[2-[[3-(2-amino-2-carboxyethyl)sulfanyl-3-carboxypropanoyl]amino]acetyl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid?

5-amino-4-[2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethyl-[2-[[3-(2-amino-2-carboxyethyl)sulfanyl-3-carboxypropanoyl]amino]acetyl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 1075.08 g/mol, XLogP of 1.51, 27 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-4-[2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethyl-[2-[[3-(2-amino-2-carboxyethyl)sulfanyl-3-carboxypropanoyl]amino]acetyl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146257660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).