(2R)-2-acetamido-3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(2-trimethylsilylethoxycarbonylamino)propyl]amino]-2-oxoethyl]sulfanylpropanoic acid

C38H52F2N4O6SSi — CID 140753122

About (2R)-2-acetamido-3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(2-trimethylsilylethoxycarbonylamino)propyl]amino]-2-oxoethyl]sulfanylpropanoic acid

(2R)-2-acetamido-3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(2-trimethylsilylethoxycarbonylamino)propyl]amino]-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 140753122) has the molecular formula C38H52F2N4O6SSi and a molecular weight of 759.01 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(2-trimethylsilylethoxycarbonylamino)propyl]amino]-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-acetamido-3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(2-trimethylsilylethoxycarbonylamino)propyl]amino]-2-oxoethyl]sulfanylpropanoic acid
• PubChem CID: 140753122
• Molecular Formula: C38H52F2N4O6SSi
• Molecular Weight: 759.01 g/mol
• Exact Mass: 758.33
• IUPAC Name: (2R)-2-acetamido-3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(2-trimethylsilylethoxycarbonylamino)propyl]amino]-2-oxoethyl]sulfanylpropanoic acid
• SMILES: CC(=O)N[C@@H](CSCC(=O)N(CCCNC(=O)OCC[Si](C)(C)C)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C38H52F2N4O6SSi/c1-26(45)42-32(36(47)48)24-51-25-34(46)44(17-11-16-41-37(49)50-18-19-52(5,6)7)35(38(2,3)4)33-20-28(30-21-29(39)14-15-31(30)40)23-43(33)22-27-12-9-8-10-13-27/h8-10,12-15,20-21,23,32,35H,11,16-19,22,24-25H2,1-7H3,(H,41,49)(H,42,45)(H,47,48)/t32-,35-/m0/s1
• InChIKey: ZPVBKUYMRAXWPU-SHUZPENHSA-N
• XLogP: 7.17
• TPSA: 129.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.01
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 (2R)-2-acetamido-3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(2-trimethylsilylethoxycarbonylamino)propyl]amino]-2-oxoethyl]sulfanylpropanoic acid?

The IUPAC name of (2R)-2-acetamido-3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(2-trimethylsilylethoxycarbonylamino)propyl]amino]-2-oxoethyl]sulfanylpropanoic acid (CID 140753122) is (2R)-2-acetamido-3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(2-trimethylsilylethoxycarbonylamino)propyl]amino]-2-oxoethyl]sulfanylpropanoic acid.

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

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

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

The InChIKey is ZPVBKUYMRAXWPU-SHUZPENHSA-N. The full InChI is InChI=1S/C38H52F2N4O6SSi/c1-26(45)42-32(36(47)48)24-51-25-34(46)44(17-11-16-41-37(49)50-18-19-52(5,6)7)35(38(2,3)4)33-20-28(30-21-29(39)14-15-31(30)40)23-43(33)22-27-12-9-8-10-13-27/h8-10,12-15,20-21,23,32,35H,11,16-19,22,24-25H2,1-7H3,(H,41,49)(H,42,45)(H,47,48)/t32-,35-/m0/s1.

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

(2R)-2-acetamido-3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(2-trimethylsilylethoxycarbonylamino)propyl]amino]-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 759.01 g/mol, XLogP of 7.17, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-acetamido-3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(2-trimethylsilylethoxycarbonylamino)propyl]amino]-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 140753122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).