ditert-butyl (2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-(2-trimethylsilylethoxycarbonylamino)butanoyl]amino]propanoylamino]pentanedioate

C50H73F2N5O10Si — CID 153280742

About ditert-butyl (2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-(2-trimethylsilylethoxycarbonylamino)butanoyl]amino]propanoylamino]pentanedioate

ditert-butyl (2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-(2-trimethylsilylethoxycarbonylamino)butanoyl]amino]propanoylamino]pentanedioate (PubChem CID 153280742) has the molecular formula C50H73F2N5O10Si and a molecular weight of 970.24 g/mol. Its IUPAC name is ditert-butyl (2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-(2-trimethylsilylethoxycarbonylamino)butanoyl]amino]propanoylamino]pentanedioate.

Molecular Properties

• Compound Name: ditert-butyl (2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-(2-trimethylsilylethoxycarbonylamino)butanoyl]amino]propanoylamino]pentanedioate
• PubChem CID: 153280742
• Molecular Formula: C50H73F2N5O10Si
• Molecular Weight: 970.24 g/mol
• Exact Mass: 969.51
• IUPAC Name: ditert-butyl (2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-(2-trimethylsilylethoxycarbonylamino)butanoyl]amino]propanoylamino]pentanedioate
• SMILES: CC(C)(C)OC(=O)CC[C@@H](NC(=O)CCNC(=O)[C@H](CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)NC(=O)OCC[Si](C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C50H73F2N5O10Si/c1-48(2,3)44(40-28-34(36-29-35(51)18-19-37(36)52)31-56(40)30-33-16-14-13-15-17-33)57(42(60)32-58)25-23-38(55-47(64)65-26-27-68(10,11)12)45(62)53-24-22-41(59)54-39(46(63)67-50(7,8)9)20-21-43(61)66-49(4,5)6/h13-19,28-29,31,38-39,44,58H,20-27,30,32H2,1-12H3,(H,53,62)(H,54,59)(H,55,64)/t38-,39+,44-/m0/s1
• InChIKey: UDFUZOJPUYANPI-KJIWAIOASA-N
• XLogP: 7.67
• TPSA: 194.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	970.24
LogP ≤ 5	7.67
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': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-(2-trimethylsilylethoxycarbonylamino)butanoyl]amino]propanoylamino]pentanedioate?

The IUPAC name of ditert-butyl (2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-(2-trimethylsilylethoxycarbonylamino)butanoyl]amino]propanoylamino]pentanedioate (CID 153280742) is ditert-butyl (2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-(2-trimethylsilylethoxycarbonylamino)butanoyl]amino]propanoylamino]pentanedioate.

What is the SMILES notation for ditert-butyl (2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-(2-trimethylsilylethoxycarbonylamino)butanoyl]amino]propanoylamino]pentanedioate?

The canonical SMILES for ditert-butyl (2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-(2-trimethylsilylethoxycarbonylamino)butanoyl]amino]propanoylamino]pentanedioate is CC(C)(C)OC(=O)CC[C@@H](NC(=O)CCNC(=O)[C@H](CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)NC(=O)OCC[Si](C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of ditert-butyl (2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-(2-trimethylsilylethoxycarbonylamino)butanoyl]amino]propanoylamino]pentanedioate?

The InChIKey is UDFUZOJPUYANPI-KJIWAIOASA-N. The full InChI is InChI=1S/C50H73F2N5O10Si/c1-48(2,3)44(40-28-34(36-29-35(51)18-19-37(36)52)31-56(40)30-33-16-14-13-15-17-33)57(42(60)32-58)25-23-38(55-47(64)65-26-27-68(10,11)12)45(62)53-24-22-41(59)54-39(46(63)67-50(7,8)9)20-21-43(61)66-49(4,5)6/h13-19,28-29,31,38-39,44,58H,20-27,30,32H2,1-12H3,(H,53,62)(H,54,59)(H,55,64)/t38-,39+,44-/m0/s1.

What are the key properties of ditert-butyl (2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-(2-trimethylsilylethoxycarbonylamino)butanoyl]amino]propanoylamino]pentanedioate?

ditert-butyl (2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-(2-trimethylsilylethoxycarbonylamino)butanoyl]amino]propanoylamino]pentanedioate has a molecular weight of 970.24 g/mol, XLogP of 7.67, 22 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl (2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-(2-trimethylsilylethoxycarbonylamino)butanoyl]amino]propanoylamino]pentanedioate is sourced from PubChem (CID 153280742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).