tert-butyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]-3-phenylpropanoate

C35H51N3O6S — CID 18058355

About tert-butyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]-3-phenylpropanoate

tert-butyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]-3-phenylpropanoate (PubChem CID 18058355) has the molecular formula C35H51N3O6S and a molecular weight of 641.88 g/mol. Its IUPAC name is tert-butyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]-3-phenylpropanoate
• PubChem CID: 18058355
• Molecular Formula: C35H51N3O6S
• Molecular Weight: 641.88 g/mol
• Exact Mass: 641.35
• IUPAC Name: tert-butyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]-3-phenylpropanoate
• SMILES: Cc1ccc(C(C(=O)NC(Cc2ccccc2)C(=O)OC(C)(C)C)N(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C)(C)C)cc1C
• InChI: InChI=1S/C35H51N3O6S/c1-22-17-18-25(19-23(22)2)28(38(33(3,4)5)30(40)27(21-45)37-32(42)44-35(9,10)11)29(39)36-26(31(41)43-34(6,7)8)20-24-15-13-12-14-16-24/h12-19,26-28,45H,20-21H2,1-11H3,(H,36,39)(H,37,42)
• InChIKey: XPZABSIABRNRSZ-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 114.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.88
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]-3-phenylpropanoate?

The IUPAC name of tert-butyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]-3-phenylpropanoate (CID 18058355) is tert-butyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]-3-phenylpropanoate.

What is the SMILES notation for tert-butyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]-3-phenylpropanoate?

The canonical SMILES for tert-butyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]-3-phenylpropanoate is Cc1ccc(C(C(=O)NC(Cc2ccccc2)C(=O)OC(C)(C)C)N(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C)(C)C)cc1C.

What is the InChIKey of tert-butyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]-3-phenylpropanoate?

The InChIKey is XPZABSIABRNRSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H51N3O6S/c1-22-17-18-25(19-23(22)2)28(38(33(3,4)5)30(40)27(21-45)37-32(42)44-35(9,10)11)29(39)36-26(31(41)43-34(6,7)8)20-24-15-13-12-14-16-24/h12-19,26-28,45H,20-21H2,1-11H3,(H,36,39)(H,37,42).

What are the key properties of tert-butyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]-3-phenylpropanoate?

tert-butyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]-3-phenylpropanoate has a molecular weight of 641.88 g/mol, XLogP of 5.86, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18058355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).