[(3S)-3-[(2-aminoacetyl)amino]-2-oxo-4-phenylbutyl] (4S)-2-(2-aminoethyl)-4-[[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-methylsulfanyl-3-oxohexanoate

C37H53N5O9S — CID 54353137

About [(3S)-3-[(2-aminoacetyl)amino]-2-oxo-4-phenylbutyl] (4S)-2-(2-aminoethyl)-4-[[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-methylsulfanyl-3-oxohexanoate

[(3S)-3-[(2-aminoacetyl)amino]-2-oxo-4-phenylbutyl] (4S)-2-(2-aminoethyl)-4-[[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-methylsulfanyl-3-oxohexanoate (PubChem CID 54353137) has the molecular formula C37H53N5O9S and a molecular weight of 743.92 g/mol. Its IUPAC name is [(3S)-3-[(2-aminoacetyl)amino]-2-oxo-4-phenylbutyl] (4S)-2-(2-aminoethyl)-4-[[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-methylsulfanyl-3-oxohexanoate.

Molecular Properties

• Compound Name: [(3S)-3-[(2-aminoacetyl)amino]-2-oxo-4-phenylbutyl] (4S)-2-(2-aminoethyl)-4-[[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-methylsulfanyl-3-oxohexanoate
• PubChem CID: 54353137
• Molecular Formula: C37H53N5O9S
• Molecular Weight: 743.92 g/mol
• Exact Mass: 743.36
• IUPAC Name: [(3S)-3-[(2-aminoacetyl)amino]-2-oxo-4-phenylbutyl] (4S)-2-(2-aminoethyl)-4-[[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-methylsulfanyl-3-oxohexanoate
• SMILES: CSCC[C@H](NC(=O)[C@H](Cc1c(C)cc(O)cc1C)NC(=O)OC(C)(C)C)C(=O)C(CCN)C(=O)OCC(=O)[C@H](Cc1ccccc1)NC(=O)CN
• InChI: InChI=1S/C37H53N5O9S/c1-22-16-25(43)17-23(2)27(22)19-30(42-36(49)51-37(3,4)5)34(47)41-28(13-15-52-6)33(46)26(12-14-38)35(48)50-21-31(44)29(40-32(45)20-39)18-24-10-8-7-9-11-24/h7-11,16-17,26,28-30,43H,12-15,18-21,38-39H2,1-6H3,(H,40,45)(H,41,47)(H,42,49)/t26?,28-,29-,30-/m0/s1
• InChIKey: UHEHMIYONXZNNI-MMEARPQQSA-N
• XLogP: 2.02
• TPSA: 229.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	743.92
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(2-aminoacetyl)amino]-2-oxo-4-phenylbutyl] (4S)-2-(2-aminoethyl)-4-[[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-methylsulfanyl-3-oxohexanoate?

The IUPAC name of [(3S)-3-[(2-aminoacetyl)amino]-2-oxo-4-phenylbutyl] (4S)-2-(2-aminoethyl)-4-[[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-methylsulfanyl-3-oxohexanoate (CID 54353137) is [(3S)-3-[(2-aminoacetyl)amino]-2-oxo-4-phenylbutyl] (4S)-2-(2-aminoethyl)-4-[[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-methylsulfanyl-3-oxohexanoate.

What is the SMILES notation for [(3S)-3-[(2-aminoacetyl)amino]-2-oxo-4-phenylbutyl] (4S)-2-(2-aminoethyl)-4-[[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-methylsulfanyl-3-oxohexanoate?

The canonical SMILES for [(3S)-3-[(2-aminoacetyl)amino]-2-oxo-4-phenylbutyl] (4S)-2-(2-aminoethyl)-4-[[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-methylsulfanyl-3-oxohexanoate is CSCC[C@H](NC(=O)[C@H](Cc1c(C)cc(O)cc1C)NC(=O)OC(C)(C)C)C(=O)C(CCN)C(=O)OCC(=O)[C@H](Cc1ccccc1)NC(=O)CN.

What is the InChIKey of [(3S)-3-[(2-aminoacetyl)amino]-2-oxo-4-phenylbutyl] (4S)-2-(2-aminoethyl)-4-[[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-methylsulfanyl-3-oxohexanoate?

The InChIKey is UHEHMIYONXZNNI-MMEARPQQSA-N. The full InChI is InChI=1S/C37H53N5O9S/c1-22-16-25(43)17-23(2)27(22)19-30(42-36(49)51-37(3,4)5)34(47)41-28(13-15-52-6)33(46)26(12-14-38)35(48)50-21-31(44)29(40-32(45)20-39)18-24-10-8-7-9-11-24/h7-11,16-17,26,28-30,43H,12-15,18-21,38-39H2,1-6H3,(H,40,45)(H,41,47)(H,42,49)/t26?,28-,29-,30-/m0/s1.

What are the key properties of [(3S)-3-[(2-aminoacetyl)amino]-2-oxo-4-phenylbutyl] (4S)-2-(2-aminoethyl)-4-[[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-methylsulfanyl-3-oxohexanoate?

[(3S)-3-[(2-aminoacetyl)amino]-2-oxo-4-phenylbutyl] (4S)-2-(2-aminoethyl)-4-[[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-methylsulfanyl-3-oxohexanoate has a molecular weight of 743.92 g/mol, XLogP of 2.02, 20 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[(2-aminoacetyl)amino]-2-oxo-4-phenylbutyl] (4S)-2-(2-aminoethyl)-4-[[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-methylsulfanyl-3-oxohexanoate is sourced from PubChem (CID 54353137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).