tert-butyl 3-[[(2S)-2-[[(2R)-2-[[(2S)-2-(1-aminoethylideneamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate

C33H47N5O7S — CID 10886853

About tert-butyl 3-[[(2S)-2-[[(2R)-2-[[(2S)-2-(1-aminoethylideneamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate

tert-butyl 3-[[(2S)-2-[[(2R)-2-[[(2S)-2-(1-aminoethylideneamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate (PubChem CID 10886853) has the molecular formula C33H47N5O7S and a molecular weight of 657.83 g/mol. Its IUPAC name is tert-butyl 3-[[(2S)-2-[[(2R)-2-[[(2S)-2-(1-aminoethylideneamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[[(2S)-2-[[(2R)-2-[[(2S)-2-(1-aminoethylideneamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate
• PubChem CID: 10886853
• Molecular Formula: C33H47N5O7S
• Molecular Weight: 657.83 g/mol
• Exact Mass: 657.32
• IUPAC Name: tert-butyl 3-[[(2S)-2-[[(2R)-2-[[(2S)-2-(1-aminoethylideneamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate
• SMILES: C/C(N)=N\[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCS(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)CCC(=O)OC(C)(C)C
• InChI: InChI=1S/C33H47N5O7S/c1-22(34)35-27(20-24-12-14-25(39)15-13-24)31(42)36-26(17-19-46(6)44)30(41)37-28(21-23-10-8-7-9-11-23)32(43)38(5)18-16-29(40)45-33(2,3)4/h7-15,26-28,39H,16-21H2,1-6H3,(H2,34,35)(H,36,42)(H,37,41)/t26-,27+,28+,46?/m1/s1
• InChIKey: ABPPPSWIVUPEJA-COWXXNAYSA-N
• XLogP: 1.85
• TPSA: 180.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	657.83
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(2S)-2-[[(2R)-2-[[(2S)-2-(1-aminoethylideneamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate?

The IUPAC name of tert-butyl 3-[[(2S)-2-[[(2R)-2-[[(2S)-2-(1-aminoethylideneamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate (CID 10886853) is tert-butyl 3-[[(2S)-2-[[(2R)-2-[[(2S)-2-(1-aminoethylideneamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate.

What is the SMILES notation for tert-butyl 3-[[(2S)-2-[[(2R)-2-[[(2S)-2-(1-aminoethylideneamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate?

The canonical SMILES for tert-butyl 3-[[(2S)-2-[[(2R)-2-[[(2S)-2-(1-aminoethylideneamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate is C/C(N)=N\[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCS(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)CCC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 3-[[(2S)-2-[[(2R)-2-[[(2S)-2-(1-aminoethylideneamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate?

The InChIKey is ABPPPSWIVUPEJA-COWXXNAYSA-N. The full InChI is InChI=1S/C33H47N5O7S/c1-22(34)35-27(20-24-12-14-25(39)15-13-24)31(42)36-26(17-19-46(6)44)30(41)37-28(21-23-10-8-7-9-11-23)32(43)38(5)18-16-29(40)45-33(2,3)4/h7-15,26-28,39H,16-21H2,1-6H3,(H2,34,35)(H,36,42)(H,37,41)/t26-,27+,28+,46?/m1/s1.

What are the key properties of tert-butyl 3-[[(2S)-2-[[(2R)-2-[[(2S)-2-(1-aminoethylideneamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate?

tert-butyl 3-[[(2S)-2-[[(2R)-2-[[(2S)-2-(1-aminoethylideneamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate has a molecular weight of 657.83 g/mol, XLogP of 1.85, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[(2S)-2-[[(2R)-2-[[(2S)-2-(1-aminoethylideneamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate is sourced from PubChem (CID 10886853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).