[4-[(4-methoxyphenyl)diazenyl]phenyl]methyl (2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylmethoxybutanoate

C73H96N12O15S — CID 54108659

About [4-[(4-methoxyphenyl)diazenyl]phenyl]methyl (2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylmethoxybutanoate

[4-[(4-methoxyphenyl)diazenyl]phenyl]methyl (2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylmethoxybutanoate (PubChem CID 54108659) has the molecular formula C73H96N12O15S and a molecular weight of 1413.71 g/mol. Its IUPAC name is [4-[(4-methoxyphenyl)diazenyl]phenyl]methyl (2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylmethoxybutanoate.

Molecular Properties

• Compound Name: [4-[(4-methoxyphenyl)diazenyl]phenyl]methyl (2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylmethoxybutanoate
• PubChem CID: 54108659
• Molecular Formula: C73H96N12O15S
• Molecular Weight: 1413.71 g/mol
• Exact Mass: 1412.68
• IUPAC Name: [4-[(4-methoxyphenyl)diazenyl]phenyl]methyl (2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylmethoxybutanoate
• SMILES: COc1ccc(/N=N/c2ccc(COC(=O)[C@H]([C@@H](C)OCc3ccccc3)N(C(=O)OC(C)(C)C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc3ccccc3)C(C)C)cc2)cc1
• InChI: InChI=1S/C73H96N12O15S/c1-44(2)38-57(79-68(92)58(40-48-22-16-12-17-23-48)80-65(89)55(34-35-60(75)86)78-69(93)62(45(3)4)82-64(88)54(74)39-47-20-14-11-15-21-47)67(91)77-56(36-37-101-10)66(90)81-59(41-61(76)87)70(94)85(72(96)100-73(6,7)8)63(46(5)98-42-49-24-18-13-19-25-49)71(95)99-43-50-26-28-51(29-27-50)83-84-52-30-32-53(97-9)33-31-52/h11-33,44-46,54-59,62-63H,34-43,74H2,1-10H3,(H2,75,86)(H2,76,87)(H,77,91)(H,78,93)(H,79,92)(H,80,89)(H,81,90)(H,82,88)/b84-83+/t46-,54+,55+,56+,57+,58+,59+,62+,63+/m1/s1
• InChIKey: NFNMPDMHGIHHGK-WJQUHNQMSA-N
• XLogP: 6.21
• TPSA: 402.89 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 39
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1413.71
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(4-methoxyphenyl)diazenyl]phenyl]methyl (2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylmethoxybutanoate?

The IUPAC name of [4-[(4-methoxyphenyl)diazenyl]phenyl]methyl (2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylmethoxybutanoate (CID 54108659) is [4-[(4-methoxyphenyl)diazenyl]phenyl]methyl (2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylmethoxybutanoate.

What is the SMILES notation for [4-[(4-methoxyphenyl)diazenyl]phenyl]methyl (2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylmethoxybutanoate?

The canonical SMILES for [4-[(4-methoxyphenyl)diazenyl]phenyl]methyl (2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylmethoxybutanoate is COc1ccc(/N=N/c2ccc(COC(=O)[C@H]([C@@H](C)OCc3ccccc3)N(C(=O)OC(C)(C)C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc3ccccc3)C(C)C)cc2)cc1.

What is the InChIKey of [4-[(4-methoxyphenyl)diazenyl]phenyl]methyl (2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylmethoxybutanoate?

The InChIKey is NFNMPDMHGIHHGK-WJQUHNQMSA-N. The full InChI is InChI=1S/C73H96N12O15S/c1-44(2)38-57(79-68(92)58(40-48-22-16-12-17-23-48)80-65(89)55(34-35-60(75)86)78-69(93)62(45(3)4)82-64(88)54(74)39-47-20-14-11-15-21-47)67(91)77-56(36-37-101-10)66(90)81-59(41-61(76)87)70(94)85(72(96)100-73(6,7)8)63(46(5)98-42-49-24-18-13-19-25-49)71(95)99-43-50-26-28-51(29-27-50)83-84-52-30-32-53(97-9)33-31-52/h11-33,44-46,54-59,62-63H,34-43,74H2,1-10H3,(H2,75,86)(H2,76,87)(H,77,91)(H,78,93)(H,79,92)(H,80,89)(H,81,90)(H,82,88)/b84-83+/t46-,54+,55+,56+,57+,58+,59+,62+,63+/m1/s1.

What are the key properties of [4-[(4-methoxyphenyl)diazenyl]phenyl]methyl (2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylmethoxybutanoate?

[4-[(4-methoxyphenyl)diazenyl]phenyl]methyl (2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylmethoxybutanoate has a molecular weight of 1413.71 g/mol, XLogP of 6.21, 39 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(4-methoxyphenyl)diazenyl]phenyl]methyl (2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylmethoxybutanoate is sourced from PubChem (CID 54108659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).