benzyl (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-1,4-dioxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate

C59H78F2N8O13 — CID 171621527

About benzyl (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-1,4-dioxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate

benzyl (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-1,4-dioxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate (PubChem CID 171621527) has the molecular formula C59H78F2N8O13 and a molecular weight of 1145.31 g/mol. Its IUPAC name is benzyl (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-1,4-dioxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate.

Molecular Properties

• Compound Name: benzyl (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-1,4-dioxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
• PubChem CID: 171621527
• Molecular Formula: C59H78F2N8O13
• Molecular Weight: 1145.31 g/mol
• Exact Mass: 1144.57
• IUPAC Name: benzyl (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-1,4-dioxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
• SMILES: C[C@H](NC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)NCCCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C
• InChI: InChI=1S/C59H78F2N8O13/c1-36(64-54(77)43(67-56(79)82-59(8,9)10)24-25-49(73)80-35-38-20-15-12-16-21-38)52(75)65-45(31-50(74)81-58(5,6)7)55(78)66-44(30-47(62)71)53(76)63-26-17-27-69(48(72)34-70)51(57(2,3)4)46-28-39(41-29-40(60)22-23-42(41)61)33-68(46)32-37-18-13-11-14-19-37/h11-16,18-23,28-29,33,36,43-45,51,70H,17,24-27,30-32,34-35H2,1-10H3,(H2,62,71)(H,63,76)(H,64,77)(H,65,75)(H,66,78)(H,67,79)/t36-,43-,44-,45-,51-/m0/s1
• InChIKey: VPXHSNOQEGGELS-HSGNBNGLSA-N
• XLogP: 5.39
• TPSA: 295.89 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 27
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1145.31
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-1,4-dioxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?

The IUPAC name of benzyl (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-1,4-dioxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate (CID 171621527) is benzyl (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-1,4-dioxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate.

What is the SMILES notation for benzyl (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-1,4-dioxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?

The canonical SMILES for benzyl (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-1,4-dioxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate is C[C@H](NC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)NCCCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C.

What is the InChIKey of benzyl (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-1,4-dioxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?

The InChIKey is VPXHSNOQEGGELS-HSGNBNGLSA-N. The full InChI is InChI=1S/C59H78F2N8O13/c1-36(64-54(77)43(67-56(79)82-59(8,9)10)24-25-49(73)80-35-38-20-15-12-16-21-38)52(75)65-45(31-50(74)81-58(5,6)7)55(78)66-44(30-47(62)71)53(76)63-26-17-27-69(48(72)34-70)51(57(2,3)4)46-28-39(41-29-40(60)22-23-42(41)61)33-68(46)32-37-18-13-11-14-19-37/h11-16,18-23,28-29,33,36,43-45,51,70H,17,24-27,30-32,34-35H2,1-10H3,(H2,62,71)(H,63,76)(H,64,77)(H,65,75)(H,66,78)(H,67,79)/t36-,43-,44-,45-,51-/m0/s1.

What are the key properties of benzyl (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-1,4-dioxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?

benzyl (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-1,4-dioxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate has a molecular weight of 1145.31 g/mol, XLogP of 5.39, 27 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-1,4-dioxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate is sourced from PubChem (CID 171621527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).