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

C39H50N6O10S — CID 149433695

About [benzyl-[(2S,3R)-3-hydroxy-1-[[4-[(4-methoxyphenyl)diazenyl]phenyl]methoxy]-1-oxobutan-2-yl]amino] (2S)-4-amino-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-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-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoate (PubChem CID 149433695) has the molecular formula C39H50N6O10S and a molecular weight of 794.93 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-[(2-methylpropan-2-yl)oxycarbonylamino]-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-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoate
• PubChem CID: 149433695
• Molecular Formula: C39H50N6O10S
• Molecular Weight: 794.93 g/mol
• Exact Mass: 794.33
• 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-[(2-methylpropan-2-yl)oxycarbonylamino]-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)OC(C)(C)C)cc2)cc1
• InChI: InChI=1S/C39H50N6O10S/c1-25(46)34(37(50)53-24-27-12-14-28(15-13-27)43-44-29-16-18-30(52-5)19-17-29)45(23-26-10-8-7-9-11-26)55-36(49)32(22-33(40)47)41-35(48)31(20-21-56-6)42-38(51)54-39(2,3)4/h7-19,25,31-32,34,46H,20-24H2,1-6H3,(H2,40,47)(H,41,48)(H,42,51)/b44-43+/t25-,31+,32+,34+/m1/s1
• InChIKey: JMMABTBVIKNSDL-RBJZNILHSA-N
• XLogP: 4.87
• TPSA: 220.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.93
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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-[(2-methylpropan-2-yl)oxycarbonylamino]-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-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoate (CID 149433695) is [benzyl-[(2S,3R)-3-hydroxy-1-[[4-[(4-methoxyphenyl)diazenyl]phenyl]methoxy]-1-oxobutan-2-yl]amino] (2S)-4-amino-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-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-[(2-methylpropan-2-yl)oxycarbonylamino]-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-[(2-methylpropan-2-yl)oxycarbonylamino]-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)OC(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-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoate?

The InChIKey is JMMABTBVIKNSDL-RBJZNILHSA-N. The full InChI is InChI=1S/C39H50N6O10S/c1-25(46)34(37(50)53-24-27-12-14-28(15-13-27)43-44-29-16-18-30(52-5)19-17-29)45(23-26-10-8-7-9-11-26)55-36(49)32(22-33(40)47)41-35(48)31(20-21-56-6)42-38(51)54-39(2,3)4/h7-19,25,31-32,34,46H,20-24H2,1-6H3,(H2,40,47)(H,41,48)(H,42,51)/b44-43+/t25-,31+,32+,34+/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-[(2-methylpropan-2-yl)oxycarbonylamino]-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-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoate has a molecular weight of 794.93 g/mol, XLogP of 4.87, 20 rotatable bonds, 4 hydrogen bond donors, and 14 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-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoate is sourced from PubChem (CID 149433695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).