2-[3-[2-[3-aminopropyl-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-3-[(2-bromoacetyl)amino]propanoic acid;2,2,2-trifluoroacetic acid

C37H45BrF5N5O7S — CID 146526148

About 2-[3-[2-[3-aminopropyl-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-3-[(2-bromoacetyl)amino]propanoic acid;2,2,2-trifluoroacetic acid

2-[3-[2-[3-aminopropyl-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-3-[(2-bromoacetyl)amino]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146526148) has the molecular formula C37H45BrF5N5O7S and a molecular weight of 878.76 g/mol. Its IUPAC name is 2-[3-[2-[3-aminopropyl-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-3-[(2-bromoacetyl)amino]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[3-[2-[3-aminopropyl-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-3-[(2-bromoacetyl)amino]propanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146526148
• Molecular Formula: C37H45BrF5N5O7S
• Molecular Weight: 878.76 g/mol
• Exact Mass: 877.21
• IUPAC Name: 2-[3-[2-[3-aminopropyl-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-3-[(2-bromoacetyl)amino]propanoic acid;2,2,2-trifluoroacetic acid
• SMILES: CC(C)(C)C(c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCCN)C(=O)CSCCC(=O)NC(CNC(=O)CBr)C(=O)O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C35H44BrF2N5O5S.C2HF3O2/c1-35(2,3)33(29-16-24(26-17-25(37)10-11-27(26)38)21-42(29)20-23-8-5-4-6-9-23)43(14-7-13-39)32(46)22-49-15-12-30(44)41-28(34(47)48)19-40-31(45)18-36;3-2(4,5)1(6)7/h4-6,8-11,16-17,21,28,33H,7,12-15,18-20,22,39H2,1-3H3,(H,40,45)(H,41,44)(H,47,48);(H,6,7)
• InChIKey: DPMVSEKDQDUSKD-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 184.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	878.76
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[3-aminopropyl-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-3-[(2-bromoacetyl)amino]propanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[3-[2-[3-aminopropyl-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-3-[(2-bromoacetyl)amino]propanoic acid;2,2,2-trifluoroacetic acid (CID 146526148) is 2-[3-[2-[3-aminopropyl-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-3-[(2-bromoacetyl)amino]propanoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[3-[2-[3-aminopropyl-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-3-[(2-bromoacetyl)amino]propanoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[3-[2-[3-aminopropyl-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-3-[(2-bromoacetyl)amino]propanoic acid;2,2,2-trifluoroacetic acid is CC(C)(C)C(c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCCN)C(=O)CSCCC(=O)NC(CNC(=O)CBr)C(=O)O.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[3-[2-[3-aminopropyl-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-3-[(2-bromoacetyl)amino]propanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is DPMVSEKDQDUSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44BrF2N5O5S.C2HF3O2/c1-35(2,3)33(29-16-24(26-17-25(37)10-11-27(26)38)21-42(29)20-23-8-5-4-6-9-23)43(14-7-13-39)32(46)22-49-15-12-30(44)41-28(34(47)48)19-40-31(45)18-36;3-2(4,5)1(6)7/h4-6,8-11,16-17,21,28,33H,7,12-15,18-20,22,39H2,1-3H3,(H,40,45)(H,41,44)(H,47,48);(H,6,7).

What are the key properties of 2-[3-[2-[3-aminopropyl-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-3-[(2-bromoacetyl)amino]propanoic acid;2,2,2-trifluoroacetic acid?

2-[3-[2-[3-aminopropyl-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-3-[(2-bromoacetyl)amino]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 878.76 g/mol, XLogP of 5.58, 18 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[3-aminopropyl-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-3-[(2-bromoacetyl)amino]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146526148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).