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

C73H96N12O15S — CID 88830248

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)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]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)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylmethoxybutanoate (PubChem CID 88830248) 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)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]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)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylmethoxybutanoate
• PubChem CID: 88830248
• 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)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylmethoxybutanoate
• SMILES: COc1ccc(/N=N/c2ccc(COC(=O)[C@@H](NC(=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](Cc3ccccc3)NC(=O)OC(C)(C)C)C(C)C)[C@@H](C)OCc3ccccc3)cc2)cc1
• InChI: InChI=1S/C73H96N12O15S/c1-44(2)38-56(78-67(91)57(39-47-20-14-11-15-21-47)79-64(88)54(34-35-60(74)86)77-70(94)62(45(3)4)82-68(92)58(40-48-22-16-12-17-23-48)81-72(96)100-73(6,7)8)66(90)76-55(36-37-101-10)65(89)80-59(41-61(75)87)69(93)83-63(46(5)98-42-49-24-18-13-19-25-49)71(95)99-43-50-26-28-51(29-27-50)84-85-52-30-32-53(97-9)33-31-52/h11-33,44-46,54-59,62-63H,34-43H2,1-10H3,(H2,74,86)(H2,75,87)(H,76,90)(H,77,94)(H,78,91)(H,79,88)(H,80,89)(H,81,96)(H,82,92)(H,83,93)/b85-84+/t46-,54+,55+,56+,57+,58+,59+,62+,63+/m1/s1
• InChIKey: BWXHUVATYCDJNU-CPYNCOPRSA-N
• XLogP: 6.13
• TPSA: 397.69 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 40
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1413.71
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

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)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]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)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylmethoxybutanoate (CID 88830248) 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)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]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)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]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)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylmethoxybutanoate is COc1ccc(/N=N/c2ccc(COC(=O)[C@@H](NC(=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](Cc3ccccc3)NC(=O)OC(C)(C)C)C(C)C)[C@@H](C)OCc3ccccc3)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)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylmethoxybutanoate?

The InChIKey is BWXHUVATYCDJNU-CPYNCOPRSA-N. The full InChI is InChI=1S/C73H96N12O15S/c1-44(2)38-56(78-67(91)57(39-47-20-14-11-15-21-47)79-64(88)54(34-35-60(74)86)77-70(94)62(45(3)4)82-68(92)58(40-48-22-16-12-17-23-48)81-72(96)100-73(6,7)8)66(90)76-55(36-37-101-10)65(89)80-59(41-61(75)87)69(93)83-63(46(5)98-42-49-24-18-13-19-25-49)71(95)99-43-50-26-28-51(29-27-50)84-85-52-30-32-53(97-9)33-31-52/h11-33,44-46,54-59,62-63H,34-43H2,1-10H3,(H2,74,86)(H2,75,87)(H,76,90)(H,77,94)(H,78,91)(H,79,88)(H,80,89)(H,81,96)(H,82,92)(H,83,93)/b85-84+/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)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]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)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylmethoxybutanoate has a molecular weight of 1413.71 g/mol, XLogP of 6.13, 40 rotatable bonds, 10 hydrogen bond donors, and 18 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)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylmethoxybutanoate is sourced from PubChem (CID 88830248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).