tert-butyl (4S)-5-[[2-[[(2S,3R)-1-[[(2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-3-phenylpropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]amino]-2-methylpropanoyl]amino]-5-oxopentanoate

C76H85N9O14 — CID 175887663

About tert-butyl (4S)-5-[[2-[[(2S,3R)-1-[[(2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-3-phenylpropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]amino]-2-methylpropanoyl]amino]-5-oxopentanoate

tert-butyl (4S)-5-[[2-[[(2S,3R)-1-[[(2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-3-phenylpropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]amino]-2-methylpropanoyl]amino]-5-oxopentanoate (PubChem CID 175887663) has the molecular formula C76H85N9O14 and a molecular weight of 1348.56 g/mol. Its IUPAC name is tert-butyl (4S)-5-[[2-[[(2S,3R)-1-[[(2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-3-phenylpropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]amino]-2-methylpropanoyl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: tert-butyl (4S)-5-[[2-[[(2S,3R)-1-[[(2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-3-phenylpropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]amino]-2-methylpropanoyl]amino]-5-oxopentanoate
• PubChem CID: 175887663
• Molecular Formula: C76H85N9O14
• Molecular Weight: 1348.56 g/mol
• Exact Mass: 1347.62
• IUPAC Name: tert-butyl (4S)-5-[[2-[[(2S,3R)-1-[[(2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-3-phenylpropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]amino]-2-methylpropanoyl]amino]-5-oxopentanoate
• SMILES: C[C@@H](OC(C)(C)C)[C@H](NC(=O)CNC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)C(C)(C)NC(=O)[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](Cc1ccccc1)C(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C76H85N9O14/c1-48(97-73(2,3)4)66(69(92)79-61(42-49-26-14-10-15-27-49)70(93)99-85-63(87)39-40-64(85)88)82-62(86)44-77-67(90)59(38-41-65(89)98-74(5,6)7)80-71(94)75(8,9)83-68(91)60(81-72(95)96-46-58-56-36-24-22-34-54(56)55-35-23-25-37-57(55)58)43-53-45-84(47-78-53)76(50-28-16-11-17-29-50,51-30-18-12-19-31-51)52-32-20-13-21-33-52/h10-37,45,47-48,58-61,66H,38-44,46H2,1-9H3,(H,77,90)(H,79,92)(H,80,94)(H,81,95)(H,82,86)(H,83,91)/t48-,59+,60+,61+,66+/m1/s1
• InChIKey: GFOHWBOADGNNQM-POFZPWAHSA-N
• XLogP: 7.81
• TPSA: 300.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 28
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1348.56
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

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-[[(2S,3R)-1-[[(2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-3-phenylpropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]amino]-2-methylpropanoyl]amino]-5-oxopentanoate?

The IUPAC name of tert-butyl (4S)-5-[[2-[[(2S,3R)-1-[[(2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-3-phenylpropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]amino]-2-methylpropanoyl]amino]-5-oxopentanoate (CID 175887663) is tert-butyl (4S)-5-[[2-[[(2S,3R)-1-[[(2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-3-phenylpropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]amino]-2-methylpropanoyl]amino]-5-oxopentanoate.

What is the SMILES notation for tert-butyl (4S)-5-[[2-[[(2S,3R)-1-[[(2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-3-phenylpropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]amino]-2-methylpropanoyl]amino]-5-oxopentanoate?

The canonical SMILES for tert-butyl (4S)-5-[[2-[[(2S,3R)-1-[[(2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-3-phenylpropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]amino]-2-methylpropanoyl]amino]-5-oxopentanoate is C[C@@H](OC(C)(C)C)[C@H](NC(=O)CNC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)C(C)(C)NC(=O)[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](Cc1ccccc1)C(=O)ON1C(=O)CCC1=O.

What is the InChIKey of tert-butyl (4S)-5-[[2-[[(2S,3R)-1-[[(2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-3-phenylpropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]amino]-2-methylpropanoyl]amino]-5-oxopentanoate?

The InChIKey is GFOHWBOADGNNQM-POFZPWAHSA-N. The full InChI is InChI=1S/C76H85N9O14/c1-48(97-73(2,3)4)66(69(92)79-61(42-49-26-14-10-15-27-49)70(93)99-85-63(87)39-40-64(85)88)82-62(86)44-77-67(90)59(38-41-65(89)98-74(5,6)7)80-71(94)75(8,9)83-68(91)60(81-72(95)96-46-58-56-36-24-22-34-54(56)55-35-23-25-37-57(55)58)43-53-45-84(47-78-53)76(50-28-16-11-17-29-50,51-30-18-12-19-31-51)52-32-20-13-21-33-52/h10-37,45,47-48,58-61,66H,38-44,46H2,1-9H3,(H,77,90)(H,79,92)(H,80,94)(H,81,95)(H,82,86)(H,83,91)/t48-,59+,60+,61+,66+/m1/s1.

What are the key properties of tert-butyl (4S)-5-[[2-[[(2S,3R)-1-[[(2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-3-phenylpropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]amino]-2-methylpropanoyl]amino]-5-oxopentanoate?

tert-butyl (4S)-5-[[2-[[(2S,3R)-1-[[(2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-3-phenylpropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]amino]-2-methylpropanoyl]amino]-5-oxopentanoate has a molecular weight of 1348.56 g/mol, XLogP of 7.81, 28 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-5-[[2-[[(2S,3R)-1-[[(2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-3-phenylpropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]amino]-2-methylpropanoyl]amino]-5-oxopentanoate is sourced from PubChem (CID 175887663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).