tert-butyl (4S)-5-[[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]amino]-4-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]propanoyl]amino]-5-oxopentanoate

C49H59N7O11 — CID 169088204

About tert-butyl (4S)-5-[[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]amino]-4-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]propanoyl]amino]-5-oxopentanoate

tert-butyl (4S)-5-[[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]amino]-4-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]propanoyl]amino]-5-oxopentanoate (PubChem CID 169088204) has the molecular formula C49H59N7O11 and a molecular weight of 922.05 g/mol. Its IUPAC name is tert-butyl (4S)-5-[[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]amino]-4-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]propanoyl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: tert-butyl (4S)-5-[[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]amino]-4-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]propanoyl]amino]-5-oxopentanoate
• PubChem CID: 169088204
• Molecular Formula: C49H59N7O11
• Molecular Weight: 922.05 g/mol
• Exact Mass: 921.43
• IUPAC Name: tert-butyl (4S)-5-[[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]amino]-4-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]propanoyl]amino]-5-oxopentanoate
• SMILES: CC(C)(C)OC(=O)CC[C@H](NC(=O)C(C)(C)NC(=O)[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C49H59N7O11/c1-46(2,3)65-40(59)27-24-36(42(61)50-29-41(60)67-56-38(57)25-26-39(56)58)52-44(63)48(7,8)54-43(62)37(53-45(64)66-47(4,5)6)28-35-30-55(31-51-35)49(32-18-12-9-13-19-32,33-20-14-10-15-21-33)34-22-16-11-17-23-34/h9-23,30-31,36-37H,24-29H2,1-8H3,(H,50,61)(H,52,63)(H,53,64)(H,54,62)/t36-,37-/m0/s1
• InChIKey: COHKPMIHTBADIQ-BCRBLDSWSA-N
• XLogP: 4.38
• TPSA: 233.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	922.05
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-5-[[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]amino]-4-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]propanoyl]amino]-5-oxopentanoate?

The IUPAC name of tert-butyl (4S)-5-[[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]amino]-4-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]propanoyl]amino]-5-oxopentanoate (CID 169088204) is tert-butyl (4S)-5-[[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]amino]-4-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]propanoyl]amino]-5-oxopentanoate.

What is the SMILES notation for tert-butyl (4S)-5-[[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]amino]-4-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]propanoyl]amino]-5-oxopentanoate?

The canonical SMILES for tert-butyl (4S)-5-[[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]amino]-4-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]propanoyl]amino]-5-oxopentanoate is CC(C)(C)OC(=O)CC[C@H](NC(=O)C(C)(C)NC(=O)[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)ON1C(=O)CCC1=O.

What is the InChIKey of tert-butyl (4S)-5-[[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]amino]-4-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]propanoyl]amino]-5-oxopentanoate?

The InChIKey is COHKPMIHTBADIQ-BCRBLDSWSA-N. The full InChI is InChI=1S/C49H59N7O11/c1-46(2,3)65-40(59)27-24-36(42(61)50-29-41(60)67-56-38(57)25-26-39(56)58)52-44(63)48(7,8)54-43(62)37(53-45(64)66-47(4,5)6)28-35-30-55(31-51-35)49(32-18-12-9-13-19-32,33-20-14-10-15-21-33)34-22-16-11-17-23-34/h9-23,30-31,36-37H,24-29H2,1-8H3,(H,50,61)(H,52,63)(H,53,64)(H,54,62)/t36-,37-/m0/s1.

What are the key properties of tert-butyl (4S)-5-[[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]amino]-4-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]propanoyl]amino]-5-oxopentanoate?

tert-butyl (4S)-5-[[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]amino]-4-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]propanoyl]amino]-5-oxopentanoate has a molecular weight of 922.05 g/mol, XLogP of 4.38, 18 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-5-[[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]amino]-4-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]propanoyl]amino]-5-oxopentanoate is sourced from PubChem (CID 169088204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).