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

C39H50N6O9S — CID 88829658

About [4-[(4-methoxyphenyl)diazenyl]phenyl]methyl (2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylmethoxybutanoate

[4-[(4-methoxyphenyl)diazenyl]phenyl]methyl (2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylmethoxybutanoate (PubChem CID 88829658) has the molecular formula C39H50N6O9S and a molecular weight of 778.93 g/mol. Its IUPAC name is [4-[(4-methoxyphenyl)diazenyl]phenyl]methyl (2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-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-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylmethoxybutanoate
• PubChem CID: 88829658
• Molecular Formula: C39H50N6O9S
• Molecular Weight: 778.93 g/mol
• Exact Mass: 778.34
• IUPAC Name: [4-[(4-methoxyphenyl)diazenyl]phenyl]methyl (2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-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)OC(C)(C)C)[C@@H](C)OCc3ccccc3)cc2)cc1
• InChI: InChI=1S/C39H50N6O9S/c1-25(52-23-26-10-8-7-9-11-26)34(37(49)53-24-27-12-14-28(15-13-27)44-45-29-16-18-30(51-5)19-17-29)43-36(48)32(22-33(40)46)41-35(47)31(20-21-55-6)42-38(50)54-39(2,3)4/h7-19,25,31-32,34H,20-24H2,1-6H3,(H2,40,46)(H,41,47)(H,42,50)(H,43,48)/b45-44+/t25-,31+,32+,34+/m1/s1
• InChIKey: FSSMYZPNUYJWBL-DABFWEQFSA-N
• XLogP: 5.25
• TPSA: 209.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	778.93
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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-[(2-methylpropan-2-yl)oxycarbonylamino]-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-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylmethoxybutanoate (CID 88829658) is [4-[(4-methoxyphenyl)diazenyl]phenyl]methyl (2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-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-[(2-methylpropan-2-yl)oxycarbonylamino]-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-[(2-methylpropan-2-yl)oxycarbonylamino]-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)OC(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-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylmethoxybutanoate?

The InChIKey is FSSMYZPNUYJWBL-DABFWEQFSA-N. The full InChI is InChI=1S/C39H50N6O9S/c1-25(52-23-26-10-8-7-9-11-26)34(37(49)53-24-27-12-14-28(15-13-27)44-45-29-16-18-30(51-5)19-17-29)43-36(48)32(22-33(40)46)41-35(47)31(20-21-55-6)42-38(50)54-39(2,3)4/h7-19,25,31-32,34H,20-24H2,1-6H3,(H2,40,46)(H,41,47)(H,42,50)(H,43,48)/b45-44+/t25-,31+,32+,34+/m1/s1.

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

[4-[(4-methoxyphenyl)diazenyl]phenyl]methyl (2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylmethoxybutanoate has a molecular weight of 778.93 g/mol, XLogP of 5.25, 20 rotatable bonds, 4 hydrogen bond donors, and 12 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-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylmethoxybutanoate is sourced from PubChem (CID 88829658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).