(2S)-3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-3-[(2-bromoacetyl)amino]-2-(propanoylamino)propanoic acid

C35H44BrF2N5O5S — CID 175861027

About (2S)-3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-3-[(2-bromoacetyl)amino]-2-(propanoylamino)propanoic acid

(2S)-3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-3-[(2-bromoacetyl)amino]-2-(propanoylamino)propanoic acid (PubChem CID 175861027) has the molecular formula C35H44BrF2N5O5S and a molecular weight of 764.73 g/mol. Its IUPAC name is (2S)-3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-3-[(2-bromoacetyl)amino]-2-(propanoylamino)propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-3-[(2-bromoacetyl)amino]-2-(propanoylamino)propanoic acid
• PubChem CID: 175861027
• Molecular Formula: C35H44BrF2N5O5S
• Molecular Weight: 764.73 g/mol
• Exact Mass: 763.22
• IUPAC Name: (2S)-3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-3-[(2-bromoacetyl)amino]-2-(propanoylamino)propanoic acid
• SMILES: CCC(=O)N[C@@H](C(=O)O)C(NC(=O)CBr)SCC(=O)N(CCCN)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C
• InChI: InChI=1S/C35H44BrF2N5O5S/c1-5-28(44)40-31(34(47)48)33(41-29(45)18-36)49-21-30(46)43(15-9-14-39)32(35(2,3)4)27-16-23(25-17-24(37)12-13-26(25)38)20-42(27)19-22-10-7-6-8-11-22/h6-8,10-13,16-17,20,31-33H,5,9,14-15,18-19,21,39H2,1-4H3,(H,40,44)(H,41,45)(H,47,48)/t31-,32+,33?/m1/s1
• InChIKey: PUFGXGSQRKTEDL-WTAZONCXSA-N
• XLogP: 5.30
• TPSA: 146.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.73
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S)-3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-3-[(2-bromoacetyl)amino]-2-(propanoylamino)propanoic acid (CID 175861027) is (2S)-3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-3-[(2-bromoacetyl)amino]-2-(propanoylamino)propanoic acid.

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

The canonical SMILES for (2S)-3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-3-[(2-bromoacetyl)amino]-2-(propanoylamino)propanoic acid is CCC(=O)N[C@@H](C(=O)O)C(NC(=O)CBr)SCC(=O)N(CCCN)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C.

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

The InChIKey is PUFGXGSQRKTEDL-WTAZONCXSA-N. The full InChI is InChI=1S/C35H44BrF2N5O5S/c1-5-28(44)40-31(34(47)48)33(41-29(45)18-36)49-21-30(46)43(15-9-14-39)32(35(2,3)4)27-16-23(25-17-24(37)12-13-26(25)38)20-42(27)19-22-10-7-6-8-11-22/h6-8,10-13,16-17,20,31-33H,5,9,14-15,18-19,21,39H2,1-4H3,(H,40,44)(H,41,45)(H,47,48)/t31-,32+,33?/m1/s1.

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

(2S)-3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-3-[(2-bromoacetyl)amino]-2-(propanoylamino)propanoic acid has a molecular weight of 764.73 g/mol, XLogP of 5.30, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-3-[(2-bromoacetyl)amino]-2-(propanoylamino)propanoic acid is sourced from PubChem (CID 175861027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).