2-amino-3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoic acid;2,2,2-trifluoroacetic acid;3,3,3-trifluoroprop-1-en-2-ol

C35H42F8N4O6S — CID 145216096

About 2-amino-3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoic acid;2,2,2-trifluoroacetic acid;3,3,3-trifluoroprop-1-en-2-ol

2-amino-3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoic acid;2,2,2-trifluoroacetic acid;3,3,3-trifluoroprop-1-en-2-ol (PubChem CID 145216096) has the molecular formula C35H42F8N4O6S and a molecular weight of 798.79 g/mol. Its IUPAC name is 2-amino-3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoic acid;2,2,2-trifluoroacetic acid;3,3,3-trifluoroprop-1-en-2-ol.

Molecular Properties

• Compound Name: 2-amino-3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoic acid;2,2,2-trifluoroacetic acid;3,3,3-trifluoroprop-1-en-2-ol
• PubChem CID: 145216096
• Molecular Formula: C35H42F8N4O6S
• Molecular Weight: 798.79 g/mol
• Exact Mass: 798.27
• IUPAC Name: 2-amino-3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoic acid;2,2,2-trifluoroacetic acid;3,3,3-trifluoroprop-1-en-2-ol
• SMILES: C=C(O)C(F)(F)F.CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCCN)C(=O)CSCC(N)C(=O)O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C30H38F2N4O3S.C3H3F3O.C2HF3O2/c1-30(2,3)28(36(13-7-12-33)27(37)19-40-18-25(34)29(38)39)26-14-21(23-15-22(31)10-11-24(23)32)17-35(26)16-20-8-5-4-6-9-20;1-2(7)3(4,5)6;3-2(4,5)1(6)7/h4-6,8-11,14-15,17,25,28H,7,12-13,16,18-19,33-34H2,1-3H3,(H,38,39);7H,1H2;(H,6,7)/t25?,28-;;/m0../s1
• InChIKey: LZMSDKOLJJXOPH-OYASUNCSSA-N
• XLogP: 7.14
• TPSA: 172.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.79
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoic acid;2,2,2-trifluoroacetic acid;3,3,3-trifluoroprop-1-en-2-ol?

The IUPAC name of 2-amino-3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoic acid;2,2,2-trifluoroacetic acid;3,3,3-trifluoroprop-1-en-2-ol (CID 145216096) is 2-amino-3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoic acid;2,2,2-trifluoroacetic acid;3,3,3-trifluoroprop-1-en-2-ol.

What is the SMILES notation for 2-amino-3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoic acid;2,2,2-trifluoroacetic acid;3,3,3-trifluoroprop-1-en-2-ol?

The canonical SMILES for 2-amino-3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoic acid;2,2,2-trifluoroacetic acid;3,3,3-trifluoroprop-1-en-2-ol is C=C(O)C(F)(F)F.CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCCN)C(=O)CSCC(N)C(=O)O.O=C(O)C(F)(F)F.

What is the InChIKey of 2-amino-3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoic acid;2,2,2-trifluoroacetic acid;3,3,3-trifluoroprop-1-en-2-ol?

The InChIKey is LZMSDKOLJJXOPH-OYASUNCSSA-N. The full InChI is InChI=1S/C30H38F2N4O3S.C3H3F3O.C2HF3O2/c1-30(2,3)28(36(13-7-12-33)27(37)19-40-18-25(34)29(38)39)26-14-21(23-15-22(31)10-11-24(23)32)17-35(26)16-20-8-5-4-6-9-20;1-2(7)3(4,5)6;3-2(4,5)1(6)7/h4-6,8-11,14-15,17,25,28H,7,12-13,16,18-19,33-34H2,1-3H3,(H,38,39);7H,1H2;(H,6,7)/t25?,28-;;/m0../s1.

What are the key properties of 2-amino-3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoic acid;2,2,2-trifluoroacetic acid;3,3,3-trifluoroprop-1-en-2-ol?

2-amino-3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoic acid;2,2,2-trifluoroacetic acid;3,3,3-trifluoroprop-1-en-2-ol has a molecular weight of 798.79 g/mol, XLogP of 7.14, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoic acid;2,2,2-trifluoroacetic acid;3,3,3-trifluoroprop-1-en-2-ol is sourced from PubChem (CID 145216096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).