[benzyl-[(2S,3R)-3-hydroxy-1-[[4-[(4-methoxyphenyl)diazenyl]phenyl]methoxy]-1-oxobutan-2-yl]amino] (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-oxobutanoate

C68H88N12O14S — CID 149252722

About [benzyl-[(2S,3R)-3-hydroxy-1-[[4-[(4-methoxyphenyl)diazenyl]phenyl]methoxy]-1-oxobutan-2-yl]amino] (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-oxobutanoate

[benzyl-[(2S,3R)-3-hydroxy-1-[[4-[(4-methoxyphenyl)diazenyl]phenyl]methoxy]-1-oxobutan-2-yl]amino] (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-oxobutanoate (PubChem CID 149252722) has the molecular formula C68H88N12O14S and a molecular weight of 1329.59 g/mol. Its IUPAC name is [benzyl-[(2S,3R)-3-hydroxy-1-[[4-[(4-methoxyphenyl)diazenyl]phenyl]methoxy]-1-oxobutan-2-yl]amino] (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-oxobutanoate.

Molecular Properties

• Compound Name: [benzyl-[(2S,3R)-3-hydroxy-1-[[4-[(4-methoxyphenyl)diazenyl]phenyl]methoxy]-1-oxobutan-2-yl]amino] (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-oxobutanoate
• PubChem CID: 149252722
• Molecular Formula: C68H88N12O14S
• Molecular Weight: 1329.59 g/mol
• Exact Mass: 1328.63
• IUPAC Name: [benzyl-[(2S,3R)-3-hydroxy-1-[[4-[(4-methoxyphenyl)diazenyl]phenyl]methoxy]-1-oxobutan-2-yl]amino] (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-oxobutanoate
• SMILES: COc1ccc(/N=N/c2ccc(COC(=O)[C@H]([C@@H](C)O)N(Cc3ccccc3)OC(=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/C68H88N12O14S/c1-41(2)35-54(74-65(88)55(37-45-19-13-9-14-20-45)75-62(85)52(31-32-57(70)82)73-66(89)59(42(3)4)77-61(84)51(69)36-44-17-11-8-12-18-44)64(87)72-53(33-34-95-7)63(86)76-56(38-58(71)83)67(90)94-80(39-46-21-15-10-16-22-46)60(43(5)81)68(91)93-40-47-23-25-48(26-24-47)78-79-49-27-29-50(92-6)30-28-49/h8-30,41-43,51-56,59-60,81H,31-40,69H2,1-7H3,(H2,70,82)(H2,71,83)(H,72,87)(H,73,89)(H,74,88)(H,75,85)(H,76,86)(H,77,84)/b79-78+/t43-,51+,52+,53+,54+,55+,56+,59+,60+/m1/s1
• InChIKey: BWMIXJNGYARHAQ-CZDHPTMWSA-N
• XLogP: 4.18
• TPSA: 396.82 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 19
• Rotatable Bonds: 39
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1329.59
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	10
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [benzyl-[(2S,3R)-3-hydroxy-1-[[4-[(4-methoxyphenyl)diazenyl]phenyl]methoxy]-1-oxobutan-2-yl]amino] (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-oxobutanoate?

The IUPAC name of [benzyl-[(2S,3R)-3-hydroxy-1-[[4-[(4-methoxyphenyl)diazenyl]phenyl]methoxy]-1-oxobutan-2-yl]amino] (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-oxobutanoate (CID 149252722) is [benzyl-[(2S,3R)-3-hydroxy-1-[[4-[(4-methoxyphenyl)diazenyl]phenyl]methoxy]-1-oxobutan-2-yl]amino] (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-oxobutanoate.

What is the SMILES notation for [benzyl-[(2S,3R)-3-hydroxy-1-[[4-[(4-methoxyphenyl)diazenyl]phenyl]methoxy]-1-oxobutan-2-yl]amino] (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-oxobutanoate?

The canonical SMILES for [benzyl-[(2S,3R)-3-hydroxy-1-[[4-[(4-methoxyphenyl)diazenyl]phenyl]methoxy]-1-oxobutan-2-yl]amino] (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-oxobutanoate is COc1ccc(/N=N/c2ccc(COC(=O)[C@H]([C@@H](C)O)N(Cc3ccccc3)OC(=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 [benzyl-[(2S,3R)-3-hydroxy-1-[[4-[(4-methoxyphenyl)diazenyl]phenyl]methoxy]-1-oxobutan-2-yl]amino] (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-oxobutanoate?

The InChIKey is BWMIXJNGYARHAQ-CZDHPTMWSA-N. The full InChI is InChI=1S/C68H88N12O14S/c1-41(2)35-54(74-65(88)55(37-45-19-13-9-14-20-45)75-62(85)52(31-32-57(70)82)73-66(89)59(42(3)4)77-61(84)51(69)36-44-17-11-8-12-18-44)64(87)72-53(33-34-95-7)63(86)76-56(38-58(71)83)67(90)94-80(39-46-21-15-10-16-22-46)60(43(5)81)68(91)93-40-47-23-25-48(26-24-47)78-79-49-27-29-50(92-6)30-28-49/h8-30,41-43,51-56,59-60,81H,31-40,69H2,1-7H3,(H2,70,82)(H2,71,83)(H,72,87)(H,73,89)(H,74,88)(H,75,85)(H,76,86)(H,77,84)/b79-78+/t43-,51+,52+,53+,54+,55+,56+,59+,60+/m1/s1.

What are the key properties of [benzyl-[(2S,3R)-3-hydroxy-1-[[4-[(4-methoxyphenyl)diazenyl]phenyl]methoxy]-1-oxobutan-2-yl]amino] (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-oxobutanoate?

[benzyl-[(2S,3R)-3-hydroxy-1-[[4-[(4-methoxyphenyl)diazenyl]phenyl]methoxy]-1-oxobutan-2-yl]amino] (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-oxobutanoate has a molecular weight of 1329.59 g/mol, XLogP of 4.18, 39 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [benzyl-[(2S,3R)-3-hydroxy-1-[[4-[(4-methoxyphenyl)diazenyl]phenyl]methoxy]-1-oxobutan-2-yl]amino] (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-oxobutanoate is sourced from PubChem (CID 149252722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).