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

C41H57F2N5O8SSi — CID 175103743

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

4-amino-5-[[2-[2-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(2-trimethylsilylethoxycarbonylamino)propyl]amino]-2-oxoethyl]sulfanyl-1-carboxyethyl]amino]-5-oxopentanoic acid (PubChem CID 175103743) has the molecular formula C41H57F2N5O8SSi and a molecular weight of 846.08 g/mol. Its IUPAC name is 4-amino-5-[[2-[2-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(2-trimethylsilylethoxycarbonylamino)propyl]amino]-2-oxoethyl]sulfanyl-1-carboxyethyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-amino-5-[[2-[2-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(2-trimethylsilylethoxycarbonylamino)propyl]amino]-2-oxoethyl]sulfanyl-1-carboxyethyl]amino]-5-oxopentanoic acid
• PubChem CID: 175103743
• Molecular Formula: C41H57F2N5O8SSi
• Molecular Weight: 846.08 g/mol
• Exact Mass: 845.37
• IUPAC Name: 4-amino-5-[[2-[2-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(2-trimethylsilylethoxycarbonylamino)propyl]amino]-2-oxoethyl]sulfanyl-1-carboxyethyl]amino]-5-oxopentanoic acid
• SMILES: CC(C)(C)C(c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCCNC(=O)OCC[Si](C)(C)C)C(=O)CSCC(NC(=O)C(N)CCC(=O)O)C(=O)O
• InChI: InChI=1S/C41H57F2N5O8SSi/c1-41(2,3)37(34-21-28(30-22-29(42)13-14-31(30)43)24-47(34)23-27-11-8-7-9-12-27)48(18-10-17-45-40(55)56-19-20-58(4,5)6)35(49)26-57-25-33(39(53)54)46-38(52)32(44)15-16-36(50)51/h7-9,11-14,21-22,24,32-33,37H,10,15-20,23,25-26,44H2,1-6H3,(H,45,55)(H,46,52)(H,50,51)(H,53,54)
• InChIKey: SKWQYJJXOOONMZ-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 193.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.08
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of 4-amino-5-[[2-[2-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(2-trimethylsilylethoxycarbonylamino)propyl]amino]-2-oxoethyl]sulfanyl-1-carboxyethyl]amino]-5-oxopentanoic acid (CID 175103743) is 4-amino-5-[[2-[2-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(2-trimethylsilylethoxycarbonylamino)propyl]amino]-2-oxoethyl]sulfanyl-1-carboxyethyl]amino]-5-oxopentanoic acid.

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

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

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

The InChIKey is SKWQYJJXOOONMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H57F2N5O8SSi/c1-41(2,3)37(34-21-28(30-22-29(42)13-14-31(30)43)24-47(34)23-27-11-8-7-9-12-27)48(18-10-17-45-40(55)56-19-20-58(4,5)6)35(49)26-57-25-33(39(53)54)46-38(52)32(44)15-16-36(50)51/h7-9,11-14,21-22,24,32-33,37H,10,15-20,23,25-26,44H2,1-6H3,(H,45,55)(H,46,52)(H,50,51)(H,53,54).

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

4-amino-5-[[2-[2-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(2-trimethylsilylethoxycarbonylamino)propyl]amino]-2-oxoethyl]sulfanyl-1-carboxyethyl]amino]-5-oxopentanoic acid has a molecular weight of 846.08 g/mol, XLogP of 6.35, 22 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-[[2-[2-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(2-trimethylsilylethoxycarbonylamino)propyl]amino]-2-oxoethyl]sulfanyl-1-carboxyethyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 175103743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).