tert-butyl (3S)-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-[[(2R)-3-methyl-2-[[(2R)-2-[[(2S)-2-[[(2R)-3-methyl-2-[[(2S)-2-[[(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]butanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-4-oxobutanoate

C91H107N13O14 — CID 177446648

About tert-butyl (3S)-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-[[(2R)-3-methyl-2-[[(2R)-2-[[(2S)-2-[[(2R)-3-methyl-2-[[(2S)-2-[[(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]butanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-4-oxobutanoate

tert-butyl (3S)-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-[[(2R)-3-methyl-2-[[(2R)-2-[[(2S)-2-[[(2R)-3-methyl-2-[[(2S)-2-[[(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]butanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-4-oxobutanoate (PubChem CID 177446648) has the molecular formula C91H107N13O14 and a molecular weight of 1606.93 g/mol. Its IUPAC name is tert-butyl (3S)-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-[[(2R)-3-methyl-2-[[(2R)-2-[[(2S)-2-[[(2R)-3-methyl-2-[[(2S)-2-[[(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]butanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: tert-butyl (3S)-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-[[(2R)-3-methyl-2-[[(2R)-2-[[(2S)-2-[[(2R)-3-methyl-2-[[(2S)-2-[[(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]butanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-4-oxobutanoate
• PubChem CID: 177446648
• Molecular Formula: C91H107N13O14
• Molecular Weight: 1606.93 g/mol
• Exact Mass: 1605.81
• IUPAC Name: tert-butyl (3S)-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-[[(2R)-3-methyl-2-[[(2R)-2-[[(2S)-2-[[(2R)-3-methyl-2-[[(2S)-2-[[(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]butanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-4-oxobutanoate
• SMILES: COC(=O)[C@H](C)NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NC(=O)[C@H](NC(=O)[C@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@H](Cc1cncn1C)NC(=O)OC(C)(C)C)C(C)C)C(C)C
• InChI: InChI=1S/C91H107N13O14/c1-58(2)77(101-83(111)73(96-81(109)72(51-69-54-92-56-103(69)12)99-87(115)118-89(9,10)11)52-75(105)102-90(62-37-23-15-24-38-62,63-39-25-16-26-40-63)64-41-27-17-28-42-64)84(112)97-71(50-68-55-104(57-93-68)91(65-43-29-18-30-44-65,66-45-31-19-32-46-66)67-47-33-20-34-48-67)80(108)95-70(49-61-35-21-14-22-36-61)82(110)100-78(59(3)4)85(113)98-74(53-76(106)117-88(6,7)8)79(107)94-60(5)86(114)116-13/h14-48,54-60,70-74,77-78H,49-53H2,1-13H3,(H,94,107)(H,95,108)(H,96,109)(H,97,112)(H,98,113)(H,99,115)(H,100,110)(H,101,111)(H,102,105)/t60-,70+,71-,72-,73-,74-,77+,78+/m0/s1
• InChIKey: LIXBLPHTLLHRTN-CDZLSJAOSA-N
• XLogP: 8.51
• TPSA: 359.37 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 36
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1606.93
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-[[(2R)-3-methyl-2-[[(2R)-2-[[(2S)-2-[[(2R)-3-methyl-2-[[(2S)-2-[[(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]butanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-4-oxobutanoate?

The IUPAC name of tert-butyl (3S)-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-[[(2R)-3-methyl-2-[[(2R)-2-[[(2S)-2-[[(2R)-3-methyl-2-[[(2S)-2-[[(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]butanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-4-oxobutanoate (CID 177446648) is tert-butyl (3S)-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-[[(2R)-3-methyl-2-[[(2R)-2-[[(2S)-2-[[(2R)-3-methyl-2-[[(2S)-2-[[(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]butanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-4-oxobutanoate.

What is the SMILES notation for tert-butyl (3S)-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-[[(2R)-3-methyl-2-[[(2R)-2-[[(2S)-2-[[(2R)-3-methyl-2-[[(2S)-2-[[(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]butanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-4-oxobutanoate?

The canonical SMILES for tert-butyl (3S)-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-[[(2R)-3-methyl-2-[[(2R)-2-[[(2S)-2-[[(2R)-3-methyl-2-[[(2S)-2-[[(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]butanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-4-oxobutanoate is COC(=O)[C@H](C)NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NC(=O)[C@H](NC(=O)[C@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@H](Cc1cncn1C)NC(=O)OC(C)(C)C)C(C)C)C(C)C.

What is the InChIKey of tert-butyl (3S)-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-[[(2R)-3-methyl-2-[[(2R)-2-[[(2S)-2-[[(2R)-3-methyl-2-[[(2S)-2-[[(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]butanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-4-oxobutanoate?

The InChIKey is LIXBLPHTLLHRTN-CDZLSJAOSA-N. The full InChI is InChI=1S/C91H107N13O14/c1-58(2)77(101-83(111)73(96-81(109)72(51-69-54-92-56-103(69)12)99-87(115)118-89(9,10)11)52-75(105)102-90(62-37-23-15-24-38-62,63-39-25-16-26-40-63)64-41-27-17-28-42-64)84(112)97-71(50-68-55-104(57-93-68)91(65-43-29-18-30-44-65,66-45-31-19-32-46-66)67-47-33-20-34-48-67)80(108)95-70(49-61-35-21-14-22-36-61)82(110)100-78(59(3)4)85(113)98-74(53-76(106)117-88(6,7)8)79(107)94-60(5)86(114)116-13/h14-48,54-60,70-74,77-78H,49-53H2,1-13H3,(H,94,107)(H,95,108)(H,96,109)(H,97,112)(H,98,113)(H,99,115)(H,100,110)(H,101,111)(H,102,105)/t60-,70+,71-,72-,73-,74-,77+,78+/m0/s1.

What are the key properties of tert-butyl (3S)-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-[[(2R)-3-methyl-2-[[(2R)-2-[[(2S)-2-[[(2R)-3-methyl-2-[[(2S)-2-[[(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]butanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-4-oxobutanoate?

tert-butyl (3S)-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-[[(2R)-3-methyl-2-[[(2R)-2-[[(2S)-2-[[(2R)-3-methyl-2-[[(2S)-2-[[(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]butanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-4-oxobutanoate has a molecular weight of 1606.93 g/mol, XLogP of 8.51, 36 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-[[(2R)-3-methyl-2-[[(2R)-2-[[(2S)-2-[[(2R)-3-methyl-2-[[(2S)-2-[[(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]butanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-4-oxobutanoate is sourced from PubChem (CID 177446648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).