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

C56H69F2N5O10SSi — CID 175103561

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-[[5-oxo-5-phenylmethoxy-4-(phenylmethoxycarbonylamino)pentanoyl]amino]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-[[5-oxo-5-phenylmethoxy-4-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid (PubChem CID 175103561) has the molecular formula C56H69F2N5O10SSi and a molecular weight of 1070.34 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-[[5-oxo-5-phenylmethoxy-4-(phenylmethoxycarbonylamino)pentanoyl]amino]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-[[5-oxo-5-phenylmethoxy-4-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
• PubChem CID: 175103561
• Molecular Formula: C56H69F2N5O10SSi
• Molecular Weight: 1070.34 g/mol
• Exact Mass: 1069.45
• 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-[[5-oxo-5-phenylmethoxy-4-(phenylmethoxycarbonylamino)pentanoyl]amino]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)CCC(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)O
• InChI: InChI=1S/C56H69F2N5O10SSi/c1-56(2,3)51(48-31-42(44-32-43(57)23-24-45(44)58)34-62(48)33-39-17-10-7-11-18-39)63(28-16-27-59-54(69)71-29-30-75(4,5)6)50(65)38-74-37-47(52(66)67)60-49(64)26-25-46(53(68)72-35-40-19-12-8-13-20-40)61-55(70)73-36-41-21-14-9-15-22-41/h7-15,17-24,31-32,34,46-47,51H,16,25-30,33,35-38H2,1-6H3,(H,59,69)(H,60,64)(H,61,70)(H,66,67)
• InChIKey: QYYQJKCYPFRLHD-UHFFFAOYSA-N
• XLogP: 9.97
• TPSA: 194.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 27
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1070.34
LogP ≤ 5	9.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-[[5-oxo-5-phenylmethoxy-4-(phenylmethoxycarbonylamino)pentanoyl]amino]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-[[5-oxo-5-phenylmethoxy-4-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid (CID 175103561) 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-[[5-oxo-5-phenylmethoxy-4-(phenylmethoxycarbonylamino)pentanoyl]amino]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-[[5-oxo-5-phenylmethoxy-4-(phenylmethoxycarbonylamino)pentanoyl]amino]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-[[5-oxo-5-phenylmethoxy-4-(phenylmethoxycarbonylamino)pentanoyl]amino]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)CCC(NC(=O)OCc1ccccc1)C(=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-[[5-oxo-5-phenylmethoxy-4-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid?

The InChIKey is QYYQJKCYPFRLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H69F2N5O10SSi/c1-56(2,3)51(48-31-42(44-32-43(57)23-24-45(44)58)34-62(48)33-39-17-10-7-11-18-39)63(28-16-27-59-54(69)71-29-30-75(4,5)6)50(65)38-74-37-47(52(66)67)60-49(64)26-25-46(53(68)72-35-40-19-12-8-13-20-40)61-55(70)73-36-41-21-14-9-15-22-41/h7-15,17-24,31-32,34,46-47,51H,16,25-30,33,35-38H2,1-6H3,(H,59,69)(H,60,64)(H,61,70)(H,66,67).

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-[[5-oxo-5-phenylmethoxy-4-(phenylmethoxycarbonylamino)pentanoyl]amino]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-[[5-oxo-5-phenylmethoxy-4-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid has a molecular weight of 1070.34 g/mol, XLogP of 9.97, 27 rotatable bonds, 4 hydrogen bond donors, and 11 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-[[5-oxo-5-phenylmethoxy-4-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid is sourced from PubChem (CID 175103561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).