(2R)-3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-2-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]propanoic acid

C37H45F2N5O6S — CID 135134031

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

(2R)-3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-2-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]propanoic acid (PubChem CID 135134031) has the molecular formula C37H45F2N5O6S and a molecular weight of 725.86 g/mol. Its IUPAC name is (2R)-3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-2-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2R)-3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-2-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]propanoic acid
• PubChem CID: 135134031
• Molecular Formula: C37H45F2N5O6S
• Molecular Weight: 725.86 g/mol
• Exact Mass: 725.31
• IUPAC Name: (2R)-3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-2-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]propanoic acid
• SMILES: CC1CC(=O)N(CC(=O)N[C@@H](CSCC(=O)N(CCCN)[C@@H](c2cc(-c3cc(F)ccc3F)cn2Cc2ccccc2)C(C)(C)C)C(=O)O)C1=O
• InChI: InChI=1S/C37H45F2N5O6S/c1-23-15-32(46)44(35(23)48)20-31(45)41-29(36(49)50)21-51-22-33(47)43(14-8-13-40)34(37(2,3)4)30-16-25(27-17-26(38)11-12-28(27)39)19-42(30)18-24-9-6-5-7-10-24/h5-7,9-12,16-17,19,23,29,34H,8,13-15,18,20-22,40H2,1-4H3,(H,41,45)(H,49,50)/t23?,29-,34-/m0/s1
• InChIKey: IQAHVOPHLSUUSF-WTQPTBFXSA-N
• XLogP: 4.44
• TPSA: 155.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	725.86
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R)-3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-2-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]propanoic acid (CID 135134031) is (2R)-3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-2-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]propanoic acid.

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

The canonical SMILES for (2R)-3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-2-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]propanoic acid is CC1CC(=O)N(CC(=O)N[C@@H](CSCC(=O)N(CCCN)[C@@H](c2cc(-c3cc(F)ccc3F)cn2Cc2ccccc2)C(C)(C)C)C(=O)O)C1=O.

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

The InChIKey is IQAHVOPHLSUUSF-WTQPTBFXSA-N. The full InChI is InChI=1S/C37H45F2N5O6S/c1-23-15-32(46)44(35(23)48)20-31(45)41-29(36(49)50)21-51-22-33(47)43(14-8-13-40)34(37(2,3)4)30-16-25(27-17-26(38)11-12-28(27)39)19-42(30)18-24-9-6-5-7-10-24/h5-7,9-12,16-17,19,23,29,34H,8,13-15,18,20-22,40H2,1-4H3,(H,41,45)(H,49,50)/t23?,29-,34-/m0/s1.

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

(2R)-3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-2-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]propanoic acid has a molecular weight of 725.86 g/mol, XLogP of 4.44, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-2-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]propanoic acid is sourced from PubChem (CID 135134031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).