3-[2-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(2-trimethylsilylethoxycarbonylamino)propyl]amino]-2-oxoethyl]sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid

C44H56F2N4O7SSi — CID 175109124

About 3-[2-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(2-trimethylsilylethoxycarbonylamino)propyl]amino]-2-oxoethyl]sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid

3-[2-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(2-trimethylsilylethoxycarbonylamino)propyl]amino]-2-oxoethyl]sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 175109124) has the molecular formula C44H56F2N4O7SSi and a molecular weight of 851.10 g/mol. Its IUPAC name is 3-[2-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(2-trimethylsilylethoxycarbonylamino)propyl]amino]-2-oxoethyl]sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(2-trimethylsilylethoxycarbonylamino)propyl]amino]-2-oxoethyl]sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid
• PubChem CID: 175109124
• Molecular Formula: C44H56F2N4O7SSi
• Molecular Weight: 851.10 g/mol
• Exact Mass: 850.36
• IUPAC Name: 3-[2-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(2-trimethylsilylethoxycarbonylamino)propyl]amino]-2-oxoethyl]sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid
• SMILES: CC(C)(C)C(c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCCNC(=O)OCC[Si](C)(C)C)C(=O)CSCC(NC(=O)OCc1ccccc1)C(=O)O
• InChI: InChI=1S/C44H56F2N4O7SSi/c1-44(2,3)40(38-24-33(35-25-34(45)18-19-36(35)46)27-49(38)26-31-14-9-7-10-15-31)50(21-13-20-47-42(54)56-22-23-59(4,5)6)39(51)30-58-29-37(41(52)53)48-43(55)57-28-32-16-11-8-12-17-32/h7-12,14-19,24-25,27,37,40H,13,20-23,26,28-30H2,1-6H3,(H,47,54)(H,48,55)(H,52,53)
• InChIKey: AYOAYDADNLEMCI-UHFFFAOYSA-N
• XLogP: 8.96
• TPSA: 139.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.10
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(2-trimethylsilylethoxycarbonylamino)propyl]amino]-2-oxoethyl]sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid?

The IUPAC name of 3-[2-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(2-trimethylsilylethoxycarbonylamino)propyl]amino]-2-oxoethyl]sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid (CID 175109124) is 3-[2-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(2-trimethylsilylethoxycarbonylamino)propyl]amino]-2-oxoethyl]sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid.

What is the SMILES notation for 3-[2-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(2-trimethylsilylethoxycarbonylamino)propyl]amino]-2-oxoethyl]sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid?

The canonical SMILES for 3-[2-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(2-trimethylsilylethoxycarbonylamino)propyl]amino]-2-oxoethyl]sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid is CC(C)(C)C(c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCCNC(=O)OCC[Si](C)(C)C)C(=O)CSCC(NC(=O)OCc1ccccc1)C(=O)O.

What is the InChIKey of 3-[2-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(2-trimethylsilylethoxycarbonylamino)propyl]amino]-2-oxoethyl]sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid?

The InChIKey is AYOAYDADNLEMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H56F2N4O7SSi/c1-44(2,3)40(38-24-33(35-25-34(45)18-19-36(35)46)27-49(38)26-31-14-9-7-10-15-31)50(21-13-20-47-42(54)56-22-23-59(4,5)6)39(51)30-58-29-37(41(52)53)48-43(55)57-28-32-16-11-8-12-17-32/h7-12,14-19,24-25,27,37,40H,13,20-23,26,28-30H2,1-6H3,(H,47,54)(H,48,55)(H,52,53).

What are the key properties of 3-[2-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(2-trimethylsilylethoxycarbonylamino)propyl]amino]-2-oxoethyl]sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid?

3-[2-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(2-trimethylsilylethoxycarbonylamino)propyl]amino]-2-oxoethyl]sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 851.10 g/mol, XLogP of 8.96, 20 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(2-trimethylsilylethoxycarbonylamino)propyl]amino]-2-oxoethyl]sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 175109124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).